 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.12  13:03:22
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


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

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

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

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.532  0.408  0.683-
   2  0.113  0.444  0.546-  94 1.59  59 1.61  41 1.61  77 1.67
   3  0.994  0.229  0.101-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.545  0.660  0.561-  95 1.59  78 1.60  60 1.61  42 1.65
   5  0.449  0.331  0.443- 103 1.59  79 1.61  48 1.62  71 1.65
   6  0.337  0.892  0.773-  57 1.58  75 1.62  93 1.63  39 1.64
   7  0.884  0.557  0.222-  69 1.60  83 1.60  55 1.63 109 1.63
   8  0.662  0.114  0.220-  47 1.59  85 1.59 106 1.61  73 1.72
   9  0.994  0.763  0.905-  72 1.60 105 1.61  80 1.62  46 1.63
  10  0.199  0.984  0.903-  57 1.69  46 1.72  98 1.77  82 1.77
  11  0.765  0.751  0.892-  80 1.66  44 1.76  62 1.77  97 1.78
  12  0.995  0.773  0.120- 105 1.70  69 1.71  90 1.74  45 1.85
  13  0.231  0.236  0.111-  74 1.68  54 1.73 108 1.75  67 1.76
  14  0.007  0.232  0.890-  92 1.70  53 1.73  89 1.75  58 1.76
  15  0.881  0.340  0.228-  83 1.70  56 1.71  47 1.73  99 1.81
  16  0.444  0.111  0.210-  85 1.71  64 1.72  96 1.77  49 1.79
  17  0.328  0.437  0.780-  66 1.70  40 1.72  87 1.72 102 1.79
  18  0.671  0.100  0.436- 106 1.70  70 1.76  91 1.76  43 1.79
  19  0.336  0.898  0.556-  93 1.68  86 1.76  61 1.77  51 1.78
  20  0.674  0.570  0.226-  55 1.68  88 1.74  63 1.77 100 1.81
  21  0.563  0.902  0.780-  75 1.66 107 1.75  68 1.75  50 1.77
  22  0.127  0.674  0.767-  72 1.67  39 1.72  76 1.78 101 1.81
  23  0.882  0.544  0.448- 109 1.67  65 1.75  52 1.78  84 1.79
  24  0.104  0.438  0.771-  76 1.49  58 1.51  40 1.52  94 1.58
  25  0.454  0.115  0.441-  96 1.50  61 1.51  43 1.52  79 1.60
  26  0.670  0.557  0.454- 100 1.50  84 1.50  60 1.56  48 1.57
  27  0.110  0.665  0.543- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.443  0.342  0.220-  88 1.50  67 1.51  49 1.51 103 1.60
  29  0.548  0.666  0.786-  50 1.50  62 1.50  87 1.51  95 1.59
  30  0.894  0.332  0.452-  99 1.49  91 1.52  52 1.53  59 1.60
  31  0.217  0.006  0.127-  90 1.51  98 1.52  64 1.54  54 1.54
  32  0.329  0.440  0.549- 102 1.49  71 1.54  77 1.54  42 1.55
  33  0.559  0.885  0.553- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.241  0.227  0.892-  82 1.50 108 1.53  53 1.53  66 1.55
  35  0.762  0.779  0.110-  45 1.49  63 1.52  97 1.52  81 1.63
  36  0.787  0.994  0.878-  89 1.49  44 1.50  68 1.51 104 1.62
  37  0.787  0.009  0.093-  73 1.50  38 1.51  81 1.56 104 1.57
  38  0.912  0.081  0.097-  37 1.51   3 1.76
  39  0.269  0.754  0.759-   6 1.64  22 1.72
  40  0.216  0.456  0.807-  24 1.52  17 1.72
  41  0.138  0.566  0.509-   2 1.61  27 1.61
  42  0.422  0.560  0.523-  32 1.55   4 1.65
  43  0.567  0.134  0.475-  25 1.52  18 1.79
  44  0.796  0.888  0.859-  36 1.50  11 1.76
  45  0.882  0.811  0.119-  35 1.49  12 1.85
  46  0.057  0.900  0.904-   9 1.63  10 1.72
  47  0.739  0.247  0.229-   8 1.59  15 1.73
  48  0.571  0.435  0.470-  26 1.57   5 1.62
  49  0.464  0.249  0.182-  28 1.51  16 1.79
  50  0.542  0.769  0.820-  29 1.50  21 1.77
  51  0.444  0.866  0.526-  33 1.51  19 1.78
  52  0.869  0.420  0.500-  30 1.53  23 1.78
  53  0.129  0.224  0.883-  34 1.53  14 1.73
  54  0.208  0.111  0.161-  31 1.54  13 1.73
  55  0.770  0.544  0.174-   7 1.63  20 1.68
  56  0.944  0.266  0.186-   3 1.56  15 1.71
  57  0.276  0.935  0.845-   6 1.58  10 1.69
  58  0.012  0.322  0.799-  24 1.51  14 1.76
  59  0.001  0.339  0.504-  30 1.60   2 1.61
  60  0.639  0.635  0.517-  26 1.56   4 1.61
  61  0.358  0.007  0.477-  25 1.51  19 1.77
  62  0.651  0.663  0.817-  29 1.50  11 1.77
  63  0.685  0.697  0.183-  35 1.52  20 1.77
  64  0.312  0.006  0.184-  31 1.54  16 1.72
  65  0.014  0.653  0.482-  27 1.52  23 1.75
  66  0.326  0.322  0.828-  34 1.55  17 1.70
  67  0.339  0.339  0.182-  28 1.51  13 1.76
  68  0.696  0.998  0.823-  36 1.51  21 1.75
  69  0.978  0.687  0.213-   7 1.60  12 1.71
  70  0.653  0.984  0.504-  33 1.51  18 1.76
  71  0.352  0.353  0.494-  32 1.54   5 1.65
  72  0.047  0.715  0.827-   9 1.60  22 1.67
  73  0.721  0.057  0.143-  37 1.50   8 1.72
  74  0.117  0.252  0.119-   3 1.57  13 1.68
  75  0.462  0.931  0.811-   6 1.62  21 1.66
  76  0.083  0.532  0.801-  24 1.49  22 1.78
  77  0.219  0.426  0.508-  32 1.54   2 1.67
  78  0.564  0.776  0.515-  33 1.59   4 1.60
  79  0.438  0.216  0.485-  25 1.60   5 1.61
  80  0.864  0.715  0.879-   9 1.62  11 1.66
  81  0.752  0.892  0.136-  37 1.56  35 1.63
  82  0.234  0.118  0.856-  34 1.50  10 1.77
  83  0.919  0.468  0.179-   7 1.60  15 1.70
  84  0.772  0.565  0.498-  26 1.50  23 1.79
  85  0.545  0.080  0.173-   8 1.59  16 1.71
  86  0.213  0.775  0.521-  27 1.51  19 1.76
  87  0.445  0.559  0.815-  29 1.51  17 1.72
  88  0.540  0.459  0.207-  28 1.50  20 1.74
  89  0.897  0.097  0.862-  36 1.49  14 1.75
  90  0.108  0.903  0.152-  31 1.51  12 1.74
  91  0.801  0.212  0.469-  30 1.52  18 1.76
  92  0.977  0.268  0.999-   3 1.60  14 1.70
  93  0.346  0.945  0.668-   6 1.63  19 1.68
  94  0.112  0.436  0.659-  24 1.58   2 1.59
  95  0.548  0.664  0.674-  29 1.59   4 1.59
  96  0.451  0.125  0.335-  25 1.50  16 1.77
  97  0.714  0.744  0.010-  35 1.52  11 1.78
  98  0.246  0.016  0.022-  31 1.52  10 1.77
  99  0.928  0.359  0.350-  30 1.49  15 1.81
 100  0.674  0.590  0.353-  26 1.50  20 1.81
 101  0.078  0.645  0.645-  27 1.50  22 1.81
 102  0.323  0.422  0.653-  32 1.49  17 1.79
 103  0.424  0.326  0.332-   5 1.59  28 1.60
 104  0.747  0.989  0.987-  37 1.57  36 1.62
 105  0.003  0.722  0.010-   9 1.61  12 1.70
 106  0.655  0.056  0.320-   8 1.61  18 1.70
 107  0.580  0.892  0.658-  33 1.50  21 1.75
 108  0.283  0.257  0.995-  34 1.53  13 1.75
 109  0.850  0.526  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.4159194579
 B/A-ratio  =     0.5764938106
 C/A-ratio  =     1.1886533748
 COS(alpha) =     0.0002579036
 COS(beta)  =     0.4424312857
 COS(gamma) =     0.8586376640
  
  Lattice vectors:
  
 A1 = ( -20.3774784100,  11.5334674409,  -0.2068489730)
 A2 = (  -6.6783445662,  11.7306538741,  -0.1343706245)
 A3 = ( -20.7947274467, -11.9917009520, -14.0881945208)


Analysis of 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 :    2280.5609

  direct lattice vectors                    reciprocal lattice vectors
    13.699133844  0.197186433  0.072478349     0.072403960  0.041220153  0.000005653
    -6.678344566 11.730653874 -0.134370624    -0.001221444  0.084560611  0.000807344
     0.074804325 -0.133325788 14.077608448    -0.000384429  0.000594909  0.071042470

  length of vectors
    13.700744639 13.499132636 14.078438517     0.083315271  0.084573286  0.071046001

  position of ions in fractional coordinates (direct lattice)
     0.531727488  0.407979855  0.683098931
     0.112587821  0.443958498  0.546141798
     0.994176704  0.228880400  0.101420846
     0.544510087  0.660264370  0.560871446
     0.448819753  0.331044715  0.442872776
     0.337390824  0.892351818  0.772997272
     0.883670385  0.557469981  0.221779221
     0.662299674  0.114258680  0.220024559
     0.994405413  0.762687205  0.905424268
     0.199227608  0.983990262  0.903108814
     0.764689255  0.750728356  0.892368064
     0.995410111  0.773268287  0.120019757
     0.231282978  0.236153587  0.110959858
     0.006896467  0.232333642  0.890066560
     0.880567173  0.340233989  0.228163978
     0.444136018  0.111474206  0.210207531
     0.328039603  0.437030858  0.779918995
     0.671217592  0.099581694  0.435573458
     0.336094572  0.897739975  0.555909741
     0.673681064  0.570069921  0.225509951
     0.562878164  0.901729999  0.780499280
     0.126835236  0.673876770  0.766617198
     0.881997223  0.544437807  0.448186855
     0.103762666  0.437585542  0.770998685
     0.453598714  0.114724029  0.441029950
     0.669544525  0.557286827  0.454369592
     0.109966119  0.665124135  0.542620399
     0.443098957  0.342304416  0.220305253
     0.547758207  0.665594042  0.786305497
     0.893914010  0.331691885  0.451684905
     0.216719912  0.006098038  0.126997617
     0.328874344  0.439899438  0.548601500
     0.558949986  0.885431346  0.552517494
     0.241344009  0.226925794  0.892394584
     0.762151214  0.778871376  0.109889528
     0.787460054  0.993837184  0.877891883
     0.786526632  0.009283509  0.093015409
     0.911997242  0.080552370  0.097132889
     0.269387085  0.754320288  0.759462676
     0.215826800  0.456382192  0.806836610
     0.137587642  0.566208171  0.508957940
     0.422319623  0.559908491  0.522962204
     0.566901331  0.134365561  0.475066265
     0.795558240  0.888122641  0.859066093
     0.882306481  0.810621671  0.119263231
     0.057252635  0.900195001  0.904138336
     0.738977119  0.247178369  0.228949781
     0.570931540  0.434509195  0.470076936
     0.464254887  0.248709609  0.182097297
     0.541633293  0.768852683  0.820125670
     0.444409234  0.865729961  0.525825523
     0.869236220  0.419725579  0.500467023
     0.128816424  0.224140822  0.882734242
     0.207998707  0.110767799  0.160738511
     0.769765413  0.543546029  0.173596645
     0.944057398  0.265985969  0.186293335
     0.276076809  0.934947805  0.845147301
     0.011686392  0.322162665  0.798718913
     0.000501180  0.339450780  0.504081567
     0.639482969  0.635150333  0.517280137
     0.357643602  0.007310680  0.477485974
     0.651120572  0.662838684  0.817360691
     0.684741562  0.697298313  0.183276391
     0.311747851  0.005676242  0.183831969
     0.013607603  0.652692960  0.481880529
     0.326342920  0.321592643  0.828108494
     0.339453589  0.339189397  0.181934100
     0.695859616  0.998326109  0.823025413
     0.977903453  0.686986318  0.213386325
     0.652999654  0.984339330  0.503747938
     0.351862765  0.353327537  0.494191586
     0.046834723  0.715125567  0.826701400
     0.721268690  0.057350144  0.142946675
     0.116652376  0.251544745  0.118636203
     0.462012044  0.931442702  0.810827259
     0.082977914  0.532082991  0.801178201
     0.219208174  0.426340094  0.507705413
     0.563529584  0.775808845  0.515285437
     0.437796824  0.216433072  0.485199215
     0.864137327  0.715012997  0.878512806
     0.751566548  0.891638469  0.136476183
     0.233836051  0.117943625  0.856205149
     0.918724792  0.467964371  0.179483931
     0.772005116  0.564616651  0.498249510
     0.545080421  0.080179881  0.172633364
     0.213330046  0.775013673  0.521281961
     0.445257254  0.558691615  0.814948147
     0.540086749  0.458592845  0.207264486
     0.897104544  0.097164166  0.862491355
     0.108444237  0.903455008  0.151625728
     0.801241363  0.212434694  0.469263317
     0.977491035  0.267548512  0.999027801
     0.345844127  0.945370357  0.668360167
     0.112244964  0.435521758  0.658932943
     0.547672233  0.664393756  0.673665575
     0.450678401  0.125068124  0.335414239
     0.714341041  0.744005442  0.010456547
     0.246242298  0.015609280  0.022150236
     0.927742365  0.359233720  0.350359432
     0.673576727  0.590247179  0.353074309
     0.077527017  0.645103846  0.645344143
     0.322537419  0.422261618  0.653074983
     0.424326412  0.325751871  0.332245569
     0.746930837  0.988948970  0.987058732
     0.003152097  0.722132613  0.010495647
     0.654536621  0.055762123  0.319981079
     0.580159332  0.892325141  0.657680399
     0.283456378  0.256721736  0.994550904
     0.849867503  0.526053169  0.332969561

  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)
     0.072403960  0.041220153  0.000005653     1.000000000 -0.000000000  0.000000000
    -0.001221444  0.084560611  0.000807344    -0.000000000  1.000000000 -0.000000000
    -0.000384429  0.000594909  0.071042470     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083315271  0.084573286  0.071046001

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 592704
   max r-space proj   IRMAX =   2704   max aug-charges    IRDMAX=   9782
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  168
   support grid    NGXF=   168 NGYF=  168 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.19, 10.34,  9.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.39, 20.69, 19.84 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.  27.36 26.96 28.12*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=  -0.429E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.92       141.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.140457  2.155152 17.696323  1.300643
  Thomas-Fermi vector in A             =   2.277159
 
 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 :     2280.56
      direct lattice vectors                 reciprocal lattice vectors
    13.699133844  0.197186433  0.072478349     0.072403960  0.041220153  0.000005653
    -6.678344566 11.730653874 -0.134370624    -0.001221444  0.084560611  0.000807344
     0.074804325 -0.133325788 14.077608448    -0.000384429  0.000594909  0.071042470

  length of vectors
    13.700744639 13.499132636 14.078438517     0.083315271  0.084573286  0.071046001


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2282.42
      direct lattice vectors                 reciprocal lattice vectors
    13.703239906  0.196196668  0.067273691     0.072384633  0.041255882  0.000025798
    -6.681005958 11.722098533 -0.129769776    -0.001215501  0.084624932  0.000790364
     0.069440330 -0.130649321 14.095517213    -0.000356661  0.000582194  0.070951694

  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) 
   0.53172749  0.40797985  0.68309893
   0.11258782  0.44395850  0.54614180
   0.99417670  0.22888040  0.10142085
   0.54451009  0.66026437  0.56087145
   0.44881975  0.33104471  0.44287278
   0.33739082  0.89235182  0.77299727
   0.88367039  0.55746998  0.22177922
   0.66229967  0.11425868  0.22002456
   0.99440541  0.76268721  0.90542427
   0.19922761  0.98399026  0.90310881
   0.76468925  0.75072836  0.89236806
   0.99541011  0.77326829  0.12001976
   0.23128298  0.23615359  0.11095986
   0.00689647  0.23233364  0.89006656
   0.88056717  0.34023399  0.22816398
   0.44413602  0.11147421  0.21020753
   0.32803960  0.43703086  0.77991900
   0.67121759  0.09958169  0.43557346
   0.33609457  0.89773998  0.55590974
   0.67368106  0.57006992  0.22550995
   0.56287816  0.90173000  0.78049928
   0.12683524  0.67387677  0.76661720
   0.88199722  0.54443781  0.44818685
   0.10376267  0.43758554  0.77099869
   0.45359871  0.11472403  0.44102995
   0.66954453  0.55728683  0.45436959
   0.10996612  0.66512413  0.54262040
   0.44309896  0.34230442  0.22030525
   0.54775821  0.66559404  0.78630550
   0.89391401  0.33169188  0.45168490
   0.21671991  0.00609804  0.12699762
   0.32887434  0.43989944  0.54860150
   0.55894999  0.88543135  0.55251749
   0.24134401  0.22692579  0.89239458
   0.76215121  0.77887138  0.10988953
   0.78746005  0.99383718  0.87789188
   0.78652663  0.00928351  0.09301541
   0.91199724  0.08055237  0.09713289
   0.26938709  0.75432029  0.75946268
   0.21582680  0.45638219  0.80683661
   0.13758764  0.56620817  0.50895794
   0.42231962  0.55990849  0.52296220
   0.56690133  0.13436556  0.47506626
   0.79555824  0.88812264  0.85906609
   0.88230648  0.81062167  0.11926323
   0.05725263  0.90019500  0.90413834
   0.73897712  0.24717837  0.22894978
   0.57093154  0.43450919  0.47007694
   0.46425489  0.24870961  0.18209730
   0.54163329  0.76885268  0.82012567
   0.44440923  0.86572996  0.52582552
   0.86923622  0.41972558  0.50046702
   0.12881642  0.22414082  0.88273424
   0.20799871  0.11076780  0.16073851
   0.76976541  0.54354603  0.17359665
   0.94405740  0.26598597  0.18629333
   0.27607681  0.93494781  0.84514730
   0.01168639  0.32216267  0.79871891
   0.00050118  0.33945078  0.50408157
   0.63948297  0.63515033  0.51728014
   0.35764360  0.00731068  0.47748597
   0.65112057  0.66283868  0.81736069
   0.68474156  0.69729831  0.18327639
   0.31174785  0.00567624  0.18383197
   0.01360760  0.65269296  0.48188053
   0.32634292  0.32159264  0.82810849
   0.33945359  0.33918940  0.18193410
   0.69585962  0.99832611  0.82302541
   0.97790345  0.68698632  0.21338633
   0.65299965  0.98433933  0.50374794
   0.35186277  0.35332754  0.49419159
   0.04683472  0.71512557  0.82670140
   0.72126869  0.05735014  0.14294667
   0.11665238  0.25154474  0.11863620
   0.46201204  0.93144270  0.81082726
   0.08297791  0.53208299  0.80117820
   0.21920817  0.42634009  0.50770541
   0.56352958  0.77580884  0.51528544
   0.43779682  0.21643307  0.48519922
   0.86413733  0.71501300  0.87851281
   0.75156655  0.89163847  0.13647618
   0.23383605  0.11794362  0.85620515
   0.91872479  0.46796437  0.17948393
   0.77200512  0.56461665  0.49824951
   0.54508042  0.08017988  0.17263336
   0.21333005  0.77501367  0.52128196
   0.44525725  0.55869162  0.81494815
   0.54008675  0.45859285  0.20726449
   0.89710454  0.09716417  0.86249136
   0.10844424  0.90345501  0.15162573
   0.80124136  0.21243469  0.46926332
   0.97749103  0.26754851  0.99902780
   0.34584413  0.94537036  0.66836017
   0.11224496  0.43552176  0.65893294
   0.54767223  0.66439376  0.67366557
   0.45067840  0.12506812  0.33541424
   0.71434104  0.74400544  0.01045655
   0.24624230  0.01560928  0.02215024
   0.92774237  0.35923372  0.35035943
   0.67357673  0.59024718  0.35307431
   0.07752702  0.64510385  0.64534414
   0.32253742  0.42226162  0.65307498
   0.42432641  0.32575187  0.33224557
   0.74693084  0.98894897  0.98705873
   0.00315210  0.72213261  0.01049565
   0.65453662  0.05576212  0.31998108
   0.58015933  0.89232514  0.65768040
   0.28345638  0.25672174  0.99455090
   0.84986750  0.52605317  0.33296956
 
 position of ions in cartesian coordinates  (Angst):
   4.61067473  4.79964521  9.60011751
  -1.38169843  5.15730947  7.63687559
  12.09840428  2.86743289  1.46906444
   3.09179921  7.77792417  7.84647366
   3.97074000  3.91282577  6.22263657
  -1.27964732 10.43133873 10.78650058
   8.39913231  6.68416631  3.11126041
   8.32633184  1.44159059  3.13006897
   8.59673455  9.02218647 12.71579843
  -3.77462390 11.46172647 12.59583257
   5.52871080  8.83834517 12.51695577
   8.48108228  9.25122227  1.65783228
   1.59956172  2.80104804  1.54708034
  -1.39054767  2.60811660 12.49928956
   9.80787541  4.13438292  3.23010774
   5.35554002  1.36721684  2.97643071
   1.63355708  5.08735938 10.94444589
   8.56264154  1.24244021  6.16710049
  -1.34962790 10.52323310  7.72960936
   5.43859282  6.79006740  3.14686743
   1.74726438 10.58481377 10.90719371
  -2.70550211  7.82781549 10.71078032
   8.48018105  6.50077449  6.30016831
  -1.44321433  5.05083111 10.80253951
   5.48073385  1.37643072  6.22610750
   5.48441542  6.60878478  6.37008170
  -2.89489721  7.75167954  7.55739453
   3.80052487  4.07345535  3.08749052
   3.11756568  7.81102901 11.01956523
  10.06448296  4.00700916  6.37886300
   2.93765026  0.09733614  1.80271083
   1.60853141  5.15201487  7.68772382
   1.78524574 10.42324118  7.69966074
   1.85747021  2.59059850 12.54978159
   5.24746028  9.27230529  1.49756378
   4.21600363 11.69659082 12.28214947
  10.71969309  0.25159265  1.36519323
  11.96288176  1.11181514  1.42267495
  -1.29042997  8.80053373 10.60958443
  -0.03088244  5.28864751 11.31264829
  -1.85842948  6.60126527  7.09880098
   2.08527105  6.58164406  7.31743091
   6.90425471  1.62464256  6.71083015
   5.03153165 10.46059693 12.03191925
   6.68214515  9.66720024  1.63396544
  -5.15986742 10.45062046 12.61129528
   8.48973058  3.01475525  3.24341170
   4.95462926  5.14698354  6.60055395
   4.71254303  2.98479283  2.56372361
   2.34659278  9.01660354 11.48135353
   0.34571262 10.17310389  7.31824720
   9.14214838  5.02833192  7.05198081
   0.33381614  2.53702801 12.40600549
   2.12168054  1.31896264  2.26300528
   6.92811753  6.50479272  2.42658031
  11.17035824  3.28150695  2.65524764
  -2.39866976 10.90930777 11.79203285
  -1.93167221  3.67499328 11.20160994
  -2.22239606  3.91487136  7.05068704
   4.55730481  7.50785930  7.24307035
   4.88630236  0.09262033  6.74679966
   4.55426486  7.79494806 11.46460987
   4.73727777  8.29035144  2.53602580
   4.24651906  0.10354894  2.60974673
  -4.13644936  7.59495133  6.69700891
   2.38485495  3.72643417 11.63822733
   2.39860595  4.02159254  2.54022297
   2.92707414 11.73850160 11.50251856
   8.82446117  8.22317811  2.98253518
   2.40945497 11.60854405  7.00662828
   2.49753975  4.14825712  6.93506123
  -4.07241896  8.28790506 11.54528125
   9.50844532  0.79592062  2.05691751
  -0.07299147  2.95796933  1.64476856
   0.16932291 10.90943027 11.32283600
  -2.35677641  6.15122581 11.21319079
   0.19369462  4.97678273  7.10587827
   2.57729399  9.14316458  7.19058440
   4.58831766  2.56053948  6.83309311
   7.12854630  8.44083773 12.33391380
   4.35135082 10.58950520  1.85592055
   2.47973105  1.31551091 12.05442073
   9.47393275  5.64675829  2.53041149
   6.84236809  6.70912193  6.99424728
   6.94457450  1.02502842  2.45899761
  -2.21437736  9.06398261  7.24972607
   2.42946525  6.53296305 11.42972069
   4.35158390  5.45845802  2.89531147
  11.70517752  1.20170370 12.19378024
  -4.53664947 10.59928610  2.02098968
   9.59270351  2.58742689  6.63563290
  11.67873097  3.19807079 14.09881848
  -1.52574777 11.06889857  9.30694893
  -1.32161455  5.04323543  9.22581396
   3.11597790  7.81194972  9.43401956
   5.36374615  1.51127917  4.73768927
   4.81791103  8.86713456  0.09900496
   3.27071898  0.22870950  0.32757216
  10.33638867  4.35027269  4.95119368
   5.31195518  7.00973164  4.93994972
  -3.19789825  7.49673619  9.00383818
   1.64732753  4.92993315  9.16037133
   3.66227448  3.86065696  4.66420603
   3.70159980 11.61670231 13.81667697
  -4.77868429  8.47030995  0.05094866
   8.61812207  0.74053018  4.54451529
   2.03762293 10.49427116  9.18071384
   2.24302736  2.93480829 13.98694681
   8.15419191  6.29413656  4.67832600
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   76101

 maximum and minimum number of plane-waves per node :      1908     1899

 maximum number of plane-waves:     76101
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      44054.77 KBytes
  max/ min on nodes  :       1712.12        976.48


 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    55518. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7032. kBytes
   fftplans  :       1592. kBytes
   grid      :       6477. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.7556: real time      2.7687
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =168)
  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          394
 Maximum index for augmentation-charges          343 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.4906: real time      0.4925
    SETDIJ:  cpu time      1.7489: real time      1.7532
    TRIAL :  cpu time      3.3571: real time      3.3691
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      5.6043: real time      5.6228

 eigenvalue-minimisations  :  4050
 total energy-change (2. order) :-0.1002763E+04  (-0.1931718E-02)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1489217 magnetization      -0.0695017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99109518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75740652
  PAW double counting   =     84623.91069492   -92056.45801672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.95319994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76294903 eV

  energy without entropy =    -1002.76294903  energy(sigma->0) =    -1002.76294903


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




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


    TRIAL :  cpu time      2.9113: real time      2.9182
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9133: real time      2.9205

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.4264264E-03  (-0.4264272E-03)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1489217 magnetization      -0.0695017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99109518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75740652
  PAW double counting   =     84623.91069492   -92056.45801672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.95362637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76337545 eV

  energy without entropy =    -1002.76337545  energy(sigma->0) =    -1002.76337545


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




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


    TRIAL :  cpu time      3.4558: real time      3.4639
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4571: real time      3.4653

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) :-0.5102584E-04  (-0.5102644E-04)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1489217 magnetization      -0.0695017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99109518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75740652
  PAW double counting   =     84623.91069492   -92056.45801672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.95367740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76342648 eV

  energy without entropy =    -1002.76342648  energy(sigma->0) =    -1002.76342648


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




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


    TRIAL :  cpu time      3.0386: real time      3.0458
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0396: real time      3.0471

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.1304170E-04  (-0.1304178E-04)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1489217 magnetization      -0.0695017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99109518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75740652
  PAW double counting   =     84623.91069492   -92056.45801672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.95369044
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76343952 eV

  energy without entropy =    -1002.76343952  energy(sigma->0) =    -1002.76343952


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




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


    TRIAL :  cpu time      2.8298: real time      2.8365
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      2.9972: real time      3.0045

 eigenvalue-minimisations  :  3340
 total energy-change (2. order) :-0.3501700E-05  (-0.3501670E-05)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1694165 magnetization      -0.0696961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99109518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75740652
  PAW double counting   =     84623.91069492   -92056.45801672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.95369394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76344302 eV

  energy without entropy =    -1002.76344302  energy(sigma->0) =    -1002.76344302


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




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


    POTLOK:  cpu time      0.4893: real time      0.4905
    SETDIJ:  cpu time      1.7756: real time      1.7797
    TRIAL :  cpu time      1.7528: real time      1.7585
    CORREC:  cpu time      3.1389: real time      3.1468
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.2995: real time      7.3189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2521485E-03  (-0.1685832E-04)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1697597 magnetization      -0.0696769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.80810166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76197365
  PAW double counting   =     84621.07597802   -92054.45470861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.31009795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76369517 eV

  energy without entropy =    -1002.76369517  energy(sigma->0) =    -1002.76369517


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




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


    POTLOK:  cpu time      0.4938: real time      0.4950
    SETDIJ:  cpu time      1.7960: real time      1.8003
    TRIAL :  cpu time      1.7431: real time      1.7475
    CORREC:  cpu time      3.0553: real time      3.0628
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2263: real time      7.2443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1504108E-04  (-0.1737187E-05)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1697218 magnetization      -0.0696726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.95606291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76762148
  PAW double counting   =     84621.26876550   -92054.70118488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.11411079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76371021 eV

  energy without entropy =    -1002.76371021  energy(sigma->0) =    -1002.76371021


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




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


    POTLOK:  cpu time      0.4111: real time      0.4121
    SETDIJ:  cpu time      1.7762: real time      1.7804
    TRIAL :  cpu time      1.7747: real time      1.7791
    CORREC:  cpu time      3.1202: real time      3.1278
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.2439: real time      7.2617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123262E-06  (-0.3988396E-06)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1696459 magnetization      -0.0696716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99019500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76887432
  PAW double counting   =     84621.31762294   -92054.75656390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.07471006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76371032 eV

  energy without entropy =    -1002.76371032  energy(sigma->0) =    -1002.76371032


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




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


    POTLOK:  cpu time      0.4821: real time      0.4832
    SETDIJ:  cpu time      1.8193: real time      1.8235
    TRIAL :  cpu time      1.7500: real time      1.7544
    CORREC:  cpu time      3.0973: real time      3.1050
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.3167: real time      7.3347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3768364E-06  (-0.2525659E-06)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1695802 magnetization      -0.0696710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63688.99827869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76914091
  PAW double counting   =     84621.33184166   -92054.76897504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06870017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370995 eV

  energy without entropy =    -1002.76370995  energy(sigma->0) =    -1002.76370995


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




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


    POTLOK:  cpu time      0.4643: real time      0.4653
    SETDIJ:  cpu time      1.8016: real time      1.8058
    TRIAL :  cpu time      1.7373: real time      1.7417
    CORREC:  cpu time      3.0396: real time      3.0470
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.1859: real time      7.2037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3370515E-06  (-0.1797705E-06)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1695238 magnetization      -0.0696707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.00314821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76929161
  PAW double counting   =     84621.34129667   -92054.77634163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06606944
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370961 eV

  energy without entropy =    -1002.76370961  energy(sigma->0) =    -1002.76370961


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




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


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.7909: real time      1.7951
    TRIAL :  cpu time      1.7191: real time      1.7234
    CORREC:  cpu time      3.0463: real time      3.0537
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1592: real time      7.1770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2892630E-06  (-0.1367913E-06)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1694751 magnetization      -0.0696704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.00635275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76938396
  PAW double counting   =     84621.34814797   -92054.78115117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06499871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370932 eV

  energy without entropy =    -1002.76370932  energy(sigma->0) =    -1002.76370932


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




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


    POTLOK:  cpu time      0.4116: real time      0.4126
    SETDIJ:  cpu time      1.7883: real time      1.7925
    TRIAL :  cpu time      1.7642: real time      1.7686
    CORREC:  cpu time      3.0678: real time      3.0753
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.1771: real time      7.1949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2475135E-06  (-0.1085044E-06)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1694330 magnetization      -0.0696702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.00858326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76944325
  PAW double counting   =     84621.35338741   -92054.78449764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06472021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370907 eV

  energy without entropy =    -1002.76370907  energy(sigma->0) =    -1002.76370907


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




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


    POTLOK:  cpu time      0.4406: real time      0.4416
    SETDIJ:  cpu time      1.8374: real time      1.8417
    TRIAL :  cpu time      1.7532: real time      1.7576
    CORREC:  cpu time      3.0880: real time      3.0956
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2577: real time      7.2755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2131128E-06  (-0.8851928E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1693966 magnetization      -0.0696700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01019855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76948246
  PAW double counting   =     84621.35754511   -92054.78694056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06485871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370886 eV

  energy without entropy =    -1002.76370886  energy(sigma->0) =    -1002.76370886


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




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


    POTLOK:  cpu time      0.4460: real time      0.4471
    SETDIJ:  cpu time      1.8011: real time      1.8054
    TRIAL :  cpu time      1.8929: real time      1.9007
    CORREC:  cpu time      3.0423: real time      3.0503
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3203: real time      7.3421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1848530E-06  (-0.7365007E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1693649 magnetization      -0.0696699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01140507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76950890
  PAW double counting   =     84621.36093657   -92054.78879654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06521392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370867 eV

  energy without entropy =    -1002.76370867  energy(sigma->0) =    -1002.76370867


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




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


    POTLOK:  cpu time      0.4113: real time      0.4122
    SETDIJ:  cpu time      1.7921: real time      1.7968
    TRIAL :  cpu time      1.7770: real time      1.7820
    CORREC:  cpu time      3.0389: real time      3.0469
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1570: real time      7.1763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1616136E-06  (-0.6218909E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1693374 magnetization      -0.0696698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01232945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76952697
  PAW double counting   =     84621.36376200   -92054.79025607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06567335
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370851 eV

  energy without entropy =    -1002.76370851  energy(sigma->0) =    -1002.76370851


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




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


    POTLOK:  cpu time      0.4223: real time      0.4233
    SETDIJ:  cpu time      1.7953: real time      1.7999
    TRIAL :  cpu time      1.7573: real time      1.7624
    CORREC:  cpu time      3.1043: real time      3.1126
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2176: real time      7.2375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1422304E-06  (-0.5312727E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1693134 magnetization      -0.0696697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01305359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76953946
  PAW double counting   =     84621.36615635   -92054.79143986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06617212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370837 eV

  energy without entropy =    -1002.76370837  energy(sigma->0) =    -1002.76370837


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4370
    SETDIJ:  cpu time      1.7789: real time      1.7833
    TRIAL :  cpu time      1.8917: real time      1.8970
    CORREC:  cpu time      3.1507: real time      3.1593
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3949: real time      7.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1258741E-06  (-0.4579867E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692924 magnetization      -0.0696696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01363251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76954817
  PAW double counting   =     84621.36821457   -92054.79242715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06667271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370825 eV

  energy without entropy =    -1002.76370825  energy(sigma->0) =    -1002.76370825


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.7837: real time      1.7883
    TRIAL :  cpu time      1.9301: real time      1.9362
    CORREC:  cpu time      3.2676: real time      3.2786
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.5686: real time      7.5919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1122826E-06  (-0.3981596E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692740 magnetization      -0.0696696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01410394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76955432
  PAW double counting   =     84621.37000455   -92054.79327084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06715359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370813 eV

  energy without entropy =    -1002.76370813  energy(sigma->0) =    -1002.76370813


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8068: real time      1.8111
    TRIAL :  cpu time      1.8789: real time      1.8836
    CORREC:  cpu time      3.1086: real time      3.1162
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3985: real time      7.4170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1005974E-06  (-0.3484981E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692579 magnetization      -0.0696695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01449486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76955870
  PAW double counting   =     84621.37157822   -92054.79400799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06760348
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370803 eV

  energy without entropy =    -1002.76370803  energy(sigma->0) =    -1002.76370803


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4117: real time      0.4127
    SETDIJ:  cpu time      1.8011: real time      1.8053
    TRIAL :  cpu time      1.7194: real time      1.7237
    CORREC:  cpu time      3.1188: real time      3.1264
    EDDIAG:  cpu time      0.4652: real time      0.4667
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.6563: real time      7.6757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9055657E-07  (-0.3070124E-07)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692437 magnetization      -0.0696694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.71715660
  Ewald energy   TEWEN  =     -5994.02273683
  -Hartree energ DENC   =    -63689.01482442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76956189
  PAW double counting   =     84621.37297405   -92054.79466402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.06801682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76370794 eV

  energy without entropy =    -1002.76370794  energy(sigma->0) =    -1002.76370794


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


  average scaling for gradient   0.5202


 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 -86.8164       2 -54.8945       3 -51.8330       4 -55.2356       5 -55.1930
       6 -50.7388       7 -50.6256       8 -52.0889       9 -50.2776      10-103.7197
      11-105.2128      12-103.9326      13-104.8467      14-105.4026      15-103.9374
      16-105.2539      17-106.3395      18-105.7764      19-105.4467      20-105.5017
      21-105.3508      22-104.3144      23-105.5016      24 -85.3778      25 -85.5162
      26 -86.4086      27 -85.3131      28 -85.3662      29 -85.7368      30 -85.2854
      31 -83.7962      32 -87.3200      33 -85.5874      34 -84.4609      35 -85.3085
      36 -85.5364      37 -86.2932      38-126.0459      39-122.9913      40-125.6424
      41-126.5990      42-127.8905      43-125.5811      44-125.4631      45-124.9857
      46-122.3396      47-123.3952      48-127.4309      49-125.3297      50-125.6452
      51-125.6017      52-125.3800      53-124.9171      54-124.2320      55-123.0633
      56-123.3314      57-122.5813      58-125.4175      59-126.5487      60-127.3328
      61-125.4576      62-125.5801      63-125.3442      64-124.2596      65-125.3808
      66-125.1181      67-125.1564      68-125.4654      69-122.5393      70-125.5814
      71-127.7832      72-122.5245      73-126.2248      74-123.6566      75-123.1346
      76-125.0582      77-127.6414      78-126.8741      79-126.8032      80-122.8199
      81-126.9686      82-124.3148      83-122.5697      84-126.0116      85-123.6519
      86-125.4503      87-125.9028      88-125.4436      89-125.5328      90-124.0036
      91-125.5580      92-123.7125      93-123.1296      94-126.8006      95-127.1864
      96-125.4619      97-125.3594      98-123.9688      99-124.9228     100-126.1000
     101-125.0563     102-126.9760     103-126.7760     104-127.0924     105-122.3044
     106-123.9313     107-125.6387     108-124.7119     109-123.3166
 
 
 
 E-fermi :   0.2463     XC(G=0):  -6.7196     alpha+bet : -6.1665

 Fermi energy:         0.2462891776

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1869      1.00000
      2    -141.1489      1.00000
      3    -140.8469      1.00000
      4    -138.0239      1.00000
      5    -137.7556      1.00000
      6    -136.6701      1.00000
      7    -136.5519      1.00000
      8    -136.2070      1.00000
      9    -114.0526      1.00000
     10    -107.1651      1.00000
     11    -106.6017      1.00000
     12    -106.3273      1.00000
     13    -106.3262      1.00000
     14    -106.2688      1.00000
     15    -106.2273      1.00000
     16    -106.1719      1.00000
     17    -106.0765      1.00000
     18    -106.0357      1.00000
     19    -105.6682      1.00000
     20    -105.1359      1.00000
     21    -104.7594      1.00000
     22    -104.7591      1.00000
     23    -104.5423      1.00000
     24     -95.4321      1.00000
     25     -95.4031      1.00000
     26     -95.3939      1.00000
     27     -95.3831      1.00000
     28     -95.3731      1.00000
     29     -95.3408      1.00000
     30     -95.0970      1.00000
     31     -95.0603      1.00000
     32     -95.0443      1.00000
     33     -92.3163      1.00000
     34     -92.2064      1.00000
     35     -92.1923      1.00000
     36     -92.0495      1.00000
     37     -91.9389      1.00000
     38     -91.9203      1.00000
     39     -90.8949      1.00000
     40     -90.8867      1.00000
     41     -90.8720      1.00000
     42     -90.7987      1.00000
     43     -90.7653      1.00000
     44     -90.7359      1.00000
     45     -90.4335      1.00000
     46     -90.4231      1.00000
     47     -90.4111      1.00000
     48     -70.0089      1.00000
     49     -69.9839      1.00000
     50     -69.9578      1.00000
     51     -66.9349      1.00000
     52     -66.8863      1.00000
     53     -66.8574      1.00000
     54     -66.3536      1.00000
     55     -66.3393      1.00000
     56     -66.2954      1.00000
     57     -66.1015      1.00000
     58     -66.0823      1.00000
     59     -66.0668      1.00000
     60     -66.0535      1.00000
     61     -66.0308      1.00000
     62     -66.0098      1.00000
     63     -66.0080      1.00000
     64     -66.0075      1.00000
     65     -65.9793      1.00000
     66     -65.9693      1.00000
     67     -65.9519      1.00000
     68     -65.9347      1.00000
     69     -65.9223      1.00000
     70     -65.9173      1.00000
     71     -65.8568      1.00000
     72     -65.8419      1.00000
     73     -65.8019      1.00000
     74     -65.8013      1.00000
     75     -65.7796      1.00000
     76     -65.7552      1.00000
     77     -65.7069      1.00000
     78     -65.4222      1.00000
     79     -65.3965      1.00000
     80     -65.3718      1.00000
     81     -64.9162      1.00000
     82     -64.8742      1.00000
     83     -64.8009      1.00000
     84     -64.5383      1.00000
     85     -64.5373      1.00000
     86     -64.4898      1.00000
     87     -64.4858      1.00000
     88     -64.4382      1.00000
     89     -64.4302      1.00000
     90     -64.3075      1.00000
     91     -64.2778      1.00000
     92     -64.2255      1.00000
     93     -26.6699      1.00000
     94     -25.8766      1.00000
     95     -25.8709      1.00000
     96     -25.3689      1.00000
     97     -25.1164      1.00000
     98     -25.0583      1.00000
     99     -25.0295      1.00000
    100     -24.8267      1.00000
    101     -24.7352      1.00000
    102     -24.7237      1.00000
    103     -24.5776      1.00000
    104     -24.5623      1.00000
    105     -24.4243      1.00000
    106     -24.1646      1.00000
    107     -24.0029      1.00000
    108     -23.9060      1.00000
    109     -23.7781      1.00000
    110     -23.4623      1.00000
    111     -23.2619      1.00000
    112     -23.1875      1.00000
    113     -23.1484      1.00000
    114     -23.1273      1.00000
    115     -23.0806      1.00000
    116     -23.0282      1.00000
    117     -22.9798      1.00000
    118     -22.9539      1.00000
    119     -22.8390      1.00000
    120     -22.8044      1.00000
    121     -22.7646      1.00000
    122     -22.6679      1.00000
    123     -22.5292      1.00000
    124     -22.4227      1.00000
    125     -22.3331      1.00000
    126     -22.2619      1.00000
    127     -22.2340      1.00000
    128     -22.1717      1.00000
    129     -22.1214      1.00000
    130     -22.1175      1.00000
    131     -22.1085      1.00000
    132     -22.0863      1.00000
    133     -22.0364      1.00000
    134     -22.0165      1.00000
    135     -21.9661      1.00000
    136     -21.9397      1.00000
    137     -21.9010      1.00000
    138     -21.7878      1.00000
    139     -21.7385      1.00000
    140     -21.7366      1.00000
    141     -21.5363      1.00000
    142     -21.3379      1.00000
    143     -21.1520      1.00000
    144     -20.8697      1.00000
    145     -20.8069      1.00000
    146     -20.7394      1.00000
    147     -20.6741      1.00000
    148     -20.6085      1.00000
    149     -20.3889      1.00000
    150     -20.3569      1.00000
    151     -19.9938      1.00000
    152     -19.8998      1.00000
    153     -19.8834      1.00000
    154     -19.8071      1.00000
    155     -19.5577      1.00000
    156     -19.3071      1.00000
    157     -19.2955      1.00000
    158     -19.1331      1.00000
    159     -18.9778      1.00000
    160     -18.8930      1.00000
    161     -18.8280      1.00000
    162     -18.7921      1.00000
    163     -18.5862      1.00000
    164     -18.4119      1.00000
    165     -15.1609      1.00000
    166     -14.3494      1.00000
    167     -14.1151      1.00000
    168     -13.9134      1.00000
    169     -13.4038      1.00000
    170     -12.9279      1.00000
    171     -12.8057      1.00000
    172     -12.6423      1.00000
    173     -12.4480      1.00000
    174     -12.3178      1.00000
    175     -12.1122      1.00000
    176     -11.9799      1.00000
    177     -11.6411      1.00000
    178     -11.6318      1.00000
    179     -11.4625      1.00000
    180     -11.3409      1.00000
    181     -10.9946      1.00000
    182     -10.8128      1.00000
    183     -10.7064      1.00000
    184     -10.6583      1.00000
    185     -10.4813      1.00000
    186     -10.4163      1.00000
    187     -10.3490      1.00000
    188     -10.2562      1.00000
    189     -10.1324      1.00000
    190     -10.0915      1.00000
    191     -10.0024      1.00000
    192      -9.8726      1.00000
    193      -9.7821      1.00000
    194      -9.6706      1.00000
    195      -9.5869      1.00000
    196      -9.5037      1.00000
    197      -9.3961      1.00000
    198      -9.3273      1.00000
    199      -9.2677      1.00000
    200      -9.1303      1.00000
    201      -9.0440      1.00000
    202      -8.9986      1.00000
    203      -8.9965      1.00000
    204      -8.9231      1.00000
    205      -8.9153      1.00000
    206      -8.8835      1.00000
    207      -8.8491      1.00000
    208      -8.7920      1.00000
    209      -8.6967      1.00000
    210      -8.6381      1.00000
    211      -8.5632      1.00000
    212      -8.5439      1.00000
    213      -8.5066      1.00000
    214      -8.3754      1.00000
    215      -8.3578      1.00000
    216      -8.3058      1.00000
    217      -8.1118      1.00000
    218      -8.0425      1.00000
    219      -7.9605      1.00000
    220      -7.8673      1.00000
    221      -7.8463      1.00000
    222      -7.7744      1.00000
    223      -7.7180      1.00000
    224      -7.6853      1.00000
    225      -7.6607      1.00000
    226      -7.5920      1.00000
    227      -7.5621      1.00000
    228      -7.5254      1.00000
    229      -7.4560      1.00000
    230      -7.4190      1.00000
    231      -7.4111      1.00000
    232      -7.3486      1.00000
    233      -7.3288      1.00000
    234      -7.2795      1.00000
    235      -7.1834      1.00000
    236      -7.0931      1.00000
    237      -6.9959      1.00000
    238      -6.8749      1.00000
    239      -6.8581      1.00000
    240      -6.8189      1.00000
    241      -6.7396      1.00000
    242      -6.6981      1.00000
    243      -6.6359      1.00000
    244      -6.5919      1.00000
    245      -6.5406      1.00000
    246      -6.5056      1.00000
    247      -6.4742      1.00000
    248      -6.4059      1.00000
    249      -6.3853      1.00000
    250      -6.3569      1.00000
    251      -6.2841      1.00000
    252      -6.2617      1.00000
    253      -6.2366      1.00000
    254      -6.1942      1.00000
    255      -6.1584      1.00000
    256      -6.1347      1.00000
    257      -6.1065      1.00000
    258      -6.0788      1.00000
    259      -6.0265      1.00000
    260      -6.0015      1.00000
    261      -5.9871      1.00000
    262      -5.9634      1.00000
    263      -5.9389      1.00000
    264      -5.9220      1.00000
    265      -5.8860      1.00000
    266      -5.8659      1.00000
    267      -5.8436      1.00000
    268      -5.8317      1.00000
    269      -5.7913      1.00000
    270      -5.7704      1.00000
    271      -5.7517      1.00000
    272      -5.7121      1.00000
    273      -5.6786      1.00000
    274      -5.6601      1.00000
    275      -5.6329      1.00000
    276      -5.6058      1.00000
    277      -5.5893      1.00000
    278      -5.5728      1.00000
    279      -5.5400      1.00000
    280      -5.5085      1.00000
    281      -5.4812      1.00000
    282      -5.4506      1.00000
    283      -5.4340      1.00000
    284      -5.4174      1.00000
    285      -5.3842      1.00000
    286      -5.3643      1.00000
    287      -5.3562      1.00000
    288      -5.3434      1.00000
    289      -5.3281      1.00000
    290      -5.2834      1.00000
    291      -5.2717      1.00000
    292      -5.2339      1.00000
    293      -5.1777      1.00000
    294      -5.1376      1.00000
    295      -5.1281      1.00000
    296      -5.0955      1.00000
    297      -5.0480      1.00000
    298      -4.9904      1.00000
    299      -4.9815      1.00000
    300      -4.9218      1.00000
    301      -4.8530      1.00000
    302      -4.8399      1.00000
    303      -4.8081      1.00000
    304      -4.7121      1.00000
    305      -4.7008      1.00000
    306      -4.6539      1.00000
    307      -4.6313      1.00000
    308      -4.5409      1.00000
    309      -4.5220      1.00000
    310      -4.5041      1.00000
    311      -4.4500      1.00000
    312      -4.4251      1.00000
    313      -4.3837      1.00000
    314      -4.3716      1.00000
    315      -4.3494      1.00000
    316      -4.3102      1.00000
    317      -4.2834      1.00000
    318      -4.2619      1.00000
    319      -4.2431      1.00000
    320      -4.1862      1.00000
    321      -4.1581      1.00000
    322      -4.1249      1.00000
    323      -4.0906      1.00000
    324      -4.0630      1.00000
    325      -4.0381      1.00000
    326      -3.9718      1.00000
    327      -3.9320      1.00000
    328      -3.9273      1.00000
    329      -3.8863      1.00000
    330      -3.8828      1.00000
    331      -3.8610      1.00000
    332      -3.8317      1.00000
    333      -3.8296      1.00000
    334      -3.8095      1.00000
    335      -3.7642      1.00000
    336      -3.7399      1.00000
    337      -3.7087      1.00000
    338      -3.6982      1.00000
    339      -3.6524      1.00000
    340      -3.6327      1.00000
    341      -3.6036      1.00000
    342      -3.5794      1.00000
    343      -3.5100      1.00000
    344      -3.4834      1.00000
    345      -3.4201      1.00000
    346      -3.3543      1.00000
    347      -3.3394      1.00000
    348      -3.2946      1.00000
    349      -3.2425      1.00000
    350      -3.1632      1.00000
    351      -3.1546      1.00000
    352      -3.0910      1.00000
    353      -3.0812      1.00000
    354      -2.9996      1.00000
    355      -2.9363      1.00000
    356      -2.9177      1.00000
    357      -2.8700      1.00000
    358      -2.8047      1.00000
    359      -2.7841      1.00000
    360      -2.7640      1.00000
    361      -2.7237      1.00000
    362      -2.6777      1.00000
    363      -2.5652      1.00000
    364      -2.4981      1.00000
    365      -2.4819      1.00000
    366      -2.4360      1.00000
    367      -2.3667      1.00000
    368      -2.3410      1.00000
    369      -2.3137      1.00000
    370      -2.2200      1.00000
    371      -2.1485      1.00000
    372      -1.8706      1.00000
    373      -1.8205      1.00000
    374      -1.7801      1.00000
    375      -1.6616      1.00000
    376      -1.6409      1.00000
    377      -1.4880      1.00000
    378      -1.4439      1.00000
    379      -1.3043      1.00000
    380      -1.0409      1.00000
    381      -0.8323      1.00000
    382      -0.8059      1.00000
    383      -0.7749      1.00000
    384      -0.7715      1.00000
    385      -0.7583      1.00000
    386      -0.4638      1.00000
    387       3.1457      0.00000
    388       3.7078      0.00000
    389       3.8250      0.00000
    390       3.9145      0.00000
    391       4.3015      0.00000
    392       4.5341      0.00000
    393       4.6356      0.00000
    394       4.7734      0.00000
    395       4.8502      0.00000
    396       4.9087      0.00000
    397       4.9466      0.00000
    398       5.0484      0.00000
    399       5.1946      0.00000
    400       5.2358      0.00000
    401       5.4571      0.00000
    402       5.4887      0.00000
    403       5.4998      0.00000
    404       5.5632      0.00000
    405       5.6620      0.00000
    406       5.7048      0.00000
    407       5.7551      0.00000
    408       5.7729      0.00000
    409       5.9086      0.00000
    410       5.9527      0.00000
    411       5.9597      0.00000
    412       6.0068      0.00000
    413       6.0479      0.00000
    414       6.0983      0.00000
    415       6.1164      0.00000
    416       6.1921      0.00000
    417       6.2020      0.00000
    418       6.2776      0.00000
    419       6.3136      0.00000
    420       6.3746      0.00000
    421       6.4095      0.00000
    422       6.4551      0.00000
    423       6.4889      0.00000
    424       6.5345      0.00000
    425       6.5777      0.00000
    426       6.6074      0.00000
    427       6.6836      0.00000
    428       6.7066      0.00000
    429       6.7751      0.00000
    430       6.8284      0.00000
    431       6.8901      0.00000
    432       6.9330      0.00000
    433       6.9441      0.00000
    434       6.9925      0.00000
    435       6.9931      0.00000
    436       7.0831      0.00000
    437       7.0967      0.00000
    438       7.1516      0.00000
    439       7.1880      0.00000
    440       7.2429      0.00000
    441       7.2630      0.00000
    442       7.2887      0.00000
    443       7.3315      0.00000
    444       7.3705      0.00000
    445       7.3866      0.00000
    446       7.4325      0.00000
    447       7.4383      0.00000
    448       7.4673      0.00000
    449       7.4845      0.00000
    450       7.5238      0.00000
    451       7.5412      0.00000
    452       7.5763      0.00000
    453       7.5807      0.00000
    454       7.6182      0.00000
    455       7.6602      0.00000
    456       7.7032      0.00000
    457       7.7430      0.00000
    458       7.7635      0.00000
    459       7.7721      0.00000
    460       7.7951      0.00000
    461       7.8236      0.00000
    462       7.8608      0.00000
    463       7.8936      0.00000
    464       7.9223      0.00000
    465       7.9436      0.00000
    466       7.9894      0.00000
    467       8.0066      0.00000
    468       8.0222      0.00000
    469       8.0932      0.00000
    470       8.1213      0.00000
    471       8.1508      0.00000
    472       8.1621      0.00000
    473       8.2111      0.00000
    474       8.2210      0.00000
    475       8.2397      0.00000
    476       8.2838      0.00000
    477       8.3066      0.00000
    478       8.3442      0.00000
    479       8.3641      0.00000
    480       8.3927      0.00000
    481       8.4128      0.00000
    482       8.4383      0.00000
    483       8.4791      0.00000
    484       8.5383      0.00000
    485       8.5856      0.00000
    486       8.6203      0.00000
    487       8.6339      0.00000
    488       8.6789      0.00000
    489       8.6917      0.00000
    490       8.7344      0.00000
    491       8.7549      0.00000
    492       8.7689      0.00000
    493       8.7971      0.00000
    494       8.8598      0.00000
    495       8.8919      0.00000
    496       8.9051      0.00000
    497       8.9526      0.00000
    498       8.9954      0.00000
    499       9.0092      0.00000
    500       9.0840      0.00000
    501       9.0959      0.00000
    502       9.1216      0.00000
    503       9.1415      0.00000
    504       9.1757      0.00000
    505       9.2065      0.00000
    506       9.2371      0.00000
    507       9.2614      0.00000
    508       9.2869      0.00000
    509       9.3488      0.00000
    510       9.4325      0.00000
    511       9.4547      0.00000
    512       9.4632      0.00000
    513       9.4823      0.00000
    514       9.5016      0.00000
    515       9.5141      0.00000
    516       9.5992      0.00000
    517       9.6297      0.00000
    518       9.6655      0.00000
    519       9.7377      0.00000
    520       9.7730      0.00000
 Fermi energy:         0.2462891776

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1870      1.00000
      2    -141.1486      1.00000
      3    -140.8470      1.00000
      4    -138.0239      1.00000
      5    -137.7556      1.00000
      6    -136.6702      1.00000
      7    -136.5519      1.00000
      8    -136.2071      1.00000
      9    -114.1384      1.00000
     10    -107.1650      1.00000
     11    -106.6017      1.00000
     12    -106.3273      1.00000
     13    -106.3262      1.00000
     14    -106.2688      1.00000
     15    -106.2272      1.00000
     16    -106.1719      1.00000
     17    -106.0765      1.00000
     18    -106.0357      1.00000
     19    -105.6682      1.00000
     20    -105.1359      1.00000
     21    -104.7594      1.00000
     22    -104.7591      1.00000
     23    -104.5423      1.00000
     24     -95.4323      1.00000
     25     -95.4032      1.00000
     26     -95.3940      1.00000
     27     -95.3831      1.00000
     28     -95.3735      1.00000
     29     -95.3409      1.00000
     30     -95.0969      1.00000
     31     -95.0603      1.00000
     32     -95.0443      1.00000
     33     -92.3163      1.00000
     34     -92.2063      1.00000
     35     -92.1923      1.00000
     36     -92.0495      1.00000
     37     -91.9389      1.00000
     38     -91.9203      1.00000
     39     -90.8948      1.00000
     40     -90.8867      1.00000
     41     -90.8720      1.00000
     42     -90.7986      1.00000
     43     -90.7653      1.00000
     44     -90.7359      1.00000
     45     -90.4335      1.00000
     46     -90.4231      1.00000
     47     -90.4111      1.00000
     48     -70.0553      1.00000
     49     -70.0493      1.00000
     50     -70.0334      1.00000
     51     -66.9348      1.00000
     52     -66.8861      1.00000
     53     -66.8574      1.00000
     54     -66.3536      1.00000
     55     -66.3393      1.00000
     56     -66.2954      1.00000
     57     -66.1015      1.00000
     58     -66.0823      1.00000
     59     -66.0668      1.00000
     60     -66.0534      1.00000
     61     -66.0308      1.00000
     62     -66.0098      1.00000
     63     -66.0080      1.00000
     64     -66.0075      1.00000
     65     -65.9793      1.00000
     66     -65.9692      1.00000
     67     -65.9519      1.00000
     68     -65.9347      1.00000
     69     -65.9223      1.00000
     70     -65.9173      1.00000
     71     -65.8568      1.00000
     72     -65.8418      1.00000
     73     -65.8018      1.00000
     74     -65.8013      1.00000
     75     -65.7796      1.00000
     76     -65.7552      1.00000
     77     -65.7068      1.00000
     78     -65.4222      1.00000
     79     -65.3964      1.00000
     80     -65.3718      1.00000
     81     -64.9162      1.00000
     82     -64.8742      1.00000
     83     -64.8009      1.00000
     84     -64.5383      1.00000
     85     -64.5373      1.00000
     86     -64.4898      1.00000
     87     -64.4858      1.00000
     88     -64.4382      1.00000
     89     -64.4302      1.00000
     90     -64.3076      1.00000
     91     -64.2778      1.00000
     92     -64.2255      1.00000
     93     -26.6627      1.00000
     94     -25.8736      1.00000
     95     -25.8646      1.00000
     96     -25.3625      1.00000
     97     -25.1145      1.00000
     98     -25.0553      1.00000
     99     -25.0274      1.00000
    100     -24.8266      1.00000
    101     -24.7344      1.00000
    102     -24.7227      1.00000
    103     -24.5724      1.00000
    104     -24.5622      1.00000
    105     -24.4201      1.00000
    106     -24.1646      1.00000
    107     -23.9880      1.00000
    108     -23.8844      1.00000
    109     -23.7706      1.00000
    110     -23.4541      1.00000
    111     -23.2543      1.00000
    112     -23.1870      1.00000
    113     -23.1476      1.00000
    114     -23.1268      1.00000
    115     -23.0778      1.00000
    116     -23.0247      1.00000
    117     -22.9798      1.00000
    118     -22.9538      1.00000
    119     -22.8375      1.00000
    120     -22.8029      1.00000
    121     -22.7640      1.00000
    122     -22.6679      1.00000
    123     -22.5211      1.00000
    124     -22.4195      1.00000
    125     -22.3330      1.00000
    126     -22.2610      1.00000
    127     -22.2336      1.00000
    128     -22.1711      1.00000
    129     -22.1210      1.00000
    130     -22.1164      1.00000
    131     -22.1083      1.00000
    132     -22.0862      1.00000
    133     -22.0362      1.00000
    134     -22.0164      1.00000
    135     -21.9661      1.00000
    136     -21.9396      1.00000
    137     -21.9008      1.00000
    138     -21.7878      1.00000
    139     -21.7385      1.00000
    140     -21.7366      1.00000
    141     -21.5270      1.00000
    142     -21.3366      1.00000
    143     -21.1515      1.00000
    144     -20.8697      1.00000
    145     -20.8068      1.00000
    146     -20.7394      1.00000
    147     -20.6740      1.00000
    148     -20.6084      1.00000
    149     -20.3888      1.00000
    150     -20.3569      1.00000
    151     -19.9938      1.00000
    152     -19.8998      1.00000
    153     -19.8833      1.00000
    154     -19.8071      1.00000
    155     -19.5577      1.00000
    156     -19.3070      1.00000
    157     -19.2955      1.00000
    158     -19.1331      1.00000
    159     -18.9777      1.00000
    160     -18.8930      1.00000
    161     -18.8280      1.00000
    162     -18.7921      1.00000
    163     -18.5863      1.00000
    164     -18.4119      1.00000
    165     -15.1565      1.00000
    166     -14.3493      1.00000
    167     -14.1109      1.00000
    168     -13.9085      1.00000
    169     -13.4011      1.00000
    170     -12.9233      1.00000
    171     -12.8056      1.00000
    172     -12.6400      1.00000
    173     -12.4456      1.00000
    174     -12.3168      1.00000
    175     -12.1118      1.00000
    176     -11.9768      1.00000
    177     -11.6331      1.00000
    178     -11.6249      1.00000
    179     -11.4612      1.00000
    180     -11.3378      1.00000
    181     -10.9891      1.00000
    182     -10.8107      1.00000
    183     -10.7042      1.00000
    184     -10.6536      1.00000
    185     -10.4797      1.00000
    186     -10.4148      1.00000
    187     -10.3476      1.00000
    188     -10.2536      1.00000
    189     -10.1312      1.00000
    190     -10.0905      1.00000
    191     -10.0015      1.00000
    192      -9.8707      1.00000
    193      -9.7805      1.00000
    194      -9.6695      1.00000
    195      -9.5854      1.00000
    196      -9.5030      1.00000
    197      -9.3943      1.00000
    198      -9.3257      1.00000
    199      -9.2662      1.00000
    200      -9.1277      1.00000
    201      -9.0424      1.00000
    202      -8.9959      1.00000
    203      -8.9945      1.00000
    204      -8.9196      1.00000
    205      -8.9147      1.00000
    206      -8.8811      1.00000
    207      -8.8459      1.00000
    208      -8.7911      1.00000
    209      -8.6960      1.00000
    210      -8.6352      1.00000
    211      -8.5616      1.00000
    212      -8.5432      1.00000
    213      -8.5043      1.00000
    214      -8.3715      1.00000
    215      -8.3561      1.00000
    216      -8.3004      1.00000
    217      -8.1012      1.00000
    218      -8.0363      1.00000
    219      -7.9593      1.00000
    220      -7.8653      1.00000
    221      -7.8440      1.00000
    222      -7.7550      1.00000
    223      -7.7115      1.00000
    224      -7.6805      1.00000
    225      -7.6553      1.00000
    226      -7.5874      1.00000
    227      -7.5582      1.00000
    228      -7.5225      1.00000
    229      -7.4503      1.00000
    230      -7.4123      1.00000
    231      -7.4088      1.00000
    232      -7.3471      1.00000
    233      -7.3274      1.00000
    234      -7.2788      1.00000
    235      -7.1741      1.00000
    236      -7.0908      1.00000
    237      -6.9915      1.00000
    238      -6.8709      1.00000
    239      -6.8574      1.00000
    240      -6.8146      1.00000
    241      -6.7362      1.00000
    242      -6.6956      1.00000
    243      -6.6343      1.00000
    244      -6.5889      1.00000
    245      -6.5382      1.00000
    246      -6.5038      1.00000
    247      -6.4718      1.00000
    248      -6.4042      1.00000
    249      -6.3781      1.00000
    250      -6.3554      1.00000
    251      -6.2826      1.00000
    252      -6.2578      1.00000
    253      -6.2354      1.00000
    254      -6.1937      1.00000
    255      -6.1537      1.00000
    256      -6.1323      1.00000
    257      -6.1030      1.00000
    258      -6.0751      1.00000
    259      -6.0252      1.00000
    260      -5.9985      1.00000
    261      -5.9840      1.00000
    262      -5.9617      1.00000
    263      -5.9348      1.00000
    264      -5.9167      1.00000
    265      -5.8667      1.00000
    266      -5.8619      1.00000
    267      -5.8422      1.00000
    268      -5.8275      1.00000
    269      -5.7879      1.00000
    270      -5.7695      1.00000
    271      -5.7500      1.00000
    272      -5.7066      1.00000
    273      -5.6760      1.00000
    274      -5.6577      1.00000
    275      -5.6198      1.00000
    276      -5.6043      1.00000
    277      -5.5856      1.00000
    278      -5.5719      1.00000
    279      -5.5389      1.00000
    280      -5.5069      1.00000
    281      -5.4796      1.00000
    282      -5.4492      1.00000
    283      -5.4331      1.00000
    284      -5.4149      1.00000
    285      -5.3825      1.00000
    286      -5.3623      1.00000
    287      -5.3546      1.00000
    288      -5.3417      1.00000
    289      -5.3269      1.00000
    290      -5.2813      1.00000
    291      -5.2695      1.00000
    292      -5.2330      1.00000
    293      -5.1750      1.00000
    294      -5.1363      1.00000
    295      -5.1231      1.00000
    296      -5.0904      1.00000
    297      -5.0446      1.00000
    298      -4.9900      1.00000
    299      -4.9781      1.00000
    300      -4.9195      1.00000
    301      -4.8494      1.00000
    302      -4.8390      1.00000
    303      -4.8015      1.00000
    304      -4.7068      1.00000
    305      -4.6961      1.00000
    306      -4.6529      1.00000
    307      -4.6283      1.00000
    308      -4.5401      1.00000
    309      -4.5204      1.00000
    310      -4.5017      1.00000
    311      -4.4487      1.00000
    312      -4.4229      1.00000
    313      -4.3823      1.00000
    314      -4.3705      1.00000
    315      -4.3483      1.00000
    316      -4.3088      1.00000
    317      -4.2822      1.00000
    318      -4.2617      1.00000
    319      -4.2424      1.00000
    320      -4.1854      1.00000
    321      -4.1553      1.00000
    322      -4.1243      1.00000
    323      -4.0882      1.00000
    324      -4.0620      1.00000
    325      -4.0377      1.00000
    326      -3.9713      1.00000
    327      -3.9317      1.00000
    328      -3.9262      1.00000
    329      -3.8857      1.00000
    330      -3.8824      1.00000
    331      -3.8603      1.00000
    332      -3.8311      1.00000
    333      -3.8292      1.00000
    334      -3.8092      1.00000
    335      -3.7638      1.00000
    336      -3.7394      1.00000
    337      -3.7084      1.00000
    338      -3.6980      1.00000
    339      -3.6504      1.00000
    340      -3.6323      1.00000
    341      -3.6035      1.00000
    342      -3.5792      1.00000
    343      -3.5097      1.00000
    344      -3.4828      1.00000
    345      -3.4197      1.00000
    346      -3.3531      1.00000
    347      -3.3383      1.00000
    348      -3.2934      1.00000
    349      -3.2407      1.00000
    350      -3.1617      1.00000
    351      -3.1524      1.00000
    352      -3.0898      1.00000
    353      -3.0809      1.00000
    354      -2.9989      1.00000
    355      -2.9360      1.00000
    356      -2.9176      1.00000
    357      -2.8698      1.00000
    358      -2.8045      1.00000
    359      -2.7839      1.00000
    360      -2.7639      1.00000
    361      -2.7235      1.00000
    362      -2.6777      1.00000
    363      -2.5651      1.00000
    364      -2.4980      1.00000
    365      -2.4819      1.00000
    366      -2.4358      1.00000
    367      -2.3667      1.00000
    368      -2.3410      1.00000
    369      -2.3136      1.00000
    370      -2.2199      1.00000
    371      -2.1485      1.00000
    372      -1.8705      1.00000
    373      -1.8204      1.00000
    374      -1.7799      1.00000
    375      -1.6616      1.00000
    376      -1.6409      1.00000
    377      -1.4880      1.00000
    378      -1.4439      1.00000
    379      -1.3043      1.00000
    380      -1.0409      1.00000
    381      -0.6560      1.00000
    382      -0.6335      1.00000
    383      -0.6056      1.00000
    384      -0.5883      1.00000
    385      -0.5815      1.00000
    386       0.9101      0.00000
    387       3.2360      0.00000
    388       4.0024      0.00000
    389       4.0958      0.00000
    390       4.2541      0.00000
    391       4.4418      0.00000
    392       4.6733      0.00000
    393       4.8443      0.00000
    394       4.8666      0.00000
    395       4.9423      0.00000
    396       5.0012      0.00000
    397       5.0591      0.00000
    398       5.1365      0.00000
    399       5.2233      0.00000
    400       5.2648      0.00000
    401       5.4762      0.00000
    402       5.5086      0.00000
    403       5.5171      0.00000
    404       5.5748      0.00000
    405       5.6841      0.00000
    406       5.7167      0.00000
    407       5.8082      0.00000
    408       5.8488      0.00000
    409       5.9416      0.00000
    410       5.9645      0.00000
    411       5.9918      0.00000
    412       6.0313      0.00000
    413       6.0979      0.00000
    414       6.1218      0.00000
    415       6.1262      0.00000
    416       6.2192      0.00000
    417       6.2231      0.00000
    418       6.2957      0.00000
    419       6.3480      0.00000
    420       6.3962      0.00000
    421       6.4269      0.00000
    422       6.4773      0.00000
    423       6.5000      0.00000
    424       6.5587      0.00000
    425       6.6153      0.00000
    426       6.6202      0.00000
    427       6.6976      0.00000
    428       6.7393      0.00000
    429       6.8016      0.00000
    430       6.8519      0.00000
    431       6.8989      0.00000
    432       6.9439      0.00000
    433       6.9605      0.00000
    434       6.9983      0.00000
    435       6.9997      0.00000
    436       7.0901      0.00000
    437       7.1175      0.00000
    438       7.1650      0.00000
    439       7.2065      0.00000
    440       7.2515      0.00000
    441       7.2900      0.00000
    442       7.2993      0.00000
    443       7.3381      0.00000
    444       7.3842      0.00000
    445       7.3995      0.00000
    446       7.4365      0.00000
    447       7.4494      0.00000
    448       7.4733      0.00000
    449       7.4929      0.00000
    450       7.5300      0.00000
    451       7.5520      0.00000
    452       7.5859      0.00000
    453       7.5891      0.00000
    454       7.6271      0.00000
    455       7.6702      0.00000
    456       7.7110      0.00000
    457       7.7530      0.00000
    458       7.7699      0.00000
    459       7.7801      0.00000
    460       7.8058      0.00000
    461       7.8294      0.00000
    462       7.8721      0.00000
    463       7.9025      0.00000
    464       7.9312      0.00000
    465       7.9541      0.00000
    466       8.0025      0.00000
    467       8.0233      0.00000
    468       8.0313      0.00000
    469       8.1015      0.00000
    470       8.1275      0.00000
    471       8.1612      0.00000
    472       8.1713      0.00000
    473       8.2218      0.00000
    474       8.2359      0.00000
    475       8.2518      0.00000
    476       8.2939      0.00000
    477       8.3175      0.00000
    478       8.3571      0.00000
    479       8.3719      0.00000
    480       8.3994      0.00000
    481       8.4232      0.00000
    482       8.4480      0.00000
    483       8.4874      0.00000
    484       8.5454      0.00000
    485       8.5946      0.00000
    486       8.6288      0.00000
    487       8.6618      0.00000
    488       8.6942      0.00000
    489       8.6985      0.00000
    490       8.7481      0.00000
    491       8.7689      0.00000
    492       8.7768      0.00000
    493       8.8079      0.00000
    494       8.8655      0.00000
    495       8.9032      0.00000
    496       8.9154      0.00000
    497       8.9633      0.00000
    498       9.0041      0.00000
    499       9.0153      0.00000
    500       9.0949      0.00000
    501       9.1047      0.00000
    502       9.1371      0.00000
    503       9.1571      0.00000
    504       9.1819      0.00000
    505       9.2102      0.00000
    506       9.2530      0.00000
    507       9.2716      0.00000
    508       9.3043      0.00000
    509       9.3617      0.00000
    510       9.4435      0.00000
    511       9.4668      0.00000
    512       9.4704      0.00000
    513       9.4943      0.00000
    514       9.5163      0.00000
    515       9.5273      0.00000
    516       9.6101      0.00000
    517       9.6451      0.00000
    518       9.6736      0.00000
    519       9.7616      0.00000
    520       9.7896      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
-80.073  16.052 -16.336  -0.003   0.003   0.021  -0.002   0.002
 16.052   3.727  -6.565  -0.001   0.002  -0.001  -0.001   0.003
-16.336  -6.565  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.282   0.001   0.024 -63.895   0.000
  0.003   0.002  -0.003   0.001 -73.296  -0.010   0.000 -63.906
  0.021  -0.001   0.002   0.024  -0.010 -73.301   0.020  -0.008
 -0.002  -0.001  -0.002 -63.895   0.000   0.020 -55.765   0.000
  0.002   0.003   0.002   0.000 -63.906  -0.008   0.000 -55.775
  0.017  -0.000   0.005   0.020  -0.008 -63.911   0.017  -0.007
  0.008   0.004  -0.022   8.625   0.002   0.016   5.052   0.002
 -0.014  -0.006   0.032   0.002   8.619  -0.010   0.002   5.047
 -0.002  -0.007   0.029   0.016  -0.010   8.617   0.013  -0.009
  0.026  -0.007   0.015   0.011   0.000   0.001   0.010   0.000
  0.001  -0.001   0.000  -0.003   0.001   0.000  -0.002   0.001
 -0.003   0.000  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.003   0.000   0.011
 -0.010   0.001  -0.002  -0.001   0.000   0.012  -0.001  -0.000
 -0.024   0.006  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.007  -0.002   0.000   0.008  -0.003
  0.002  -0.000   0.001   0.002   0.004   0.006   0.002   0.005
  0.011  -0.003   0.003   0.000  -0.004   0.004   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.004  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.002   0.000   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.007  -0.007  -0.001  -0.008
 -0.006   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.004
 -0.001  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   0.001  -0.000  -0.000   0.001  -0.000
  0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.004   0.001  -0.001  -0.001   0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001  -0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001  -0.000
  0.001   0.001  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.003   0.003  -0.001  -0.002   0.003   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.017  16.056 -16.375  -0.005   0.007   0.022  -0.004   0.006
 16.056   3.758  -6.464  -0.001   0.001  -0.001  -0.001   0.001
-16.375  -6.464  15.996  -0.004   0.007   0.007  -0.004   0.006
 -0.005  -0.001  -0.004 -73.341   0.000   0.005 -63.950   0.000
  0.007   0.001   0.007   0.000 -73.351  -0.000   0.000 -63.959
  0.022  -0.001   0.007   0.005  -0.000 -73.352   0.006  -0.001
 -0.004  -0.001  -0.004 -63.950   0.000   0.006 -55.810  -0.000
  0.006   0.001   0.006   0.000 -63.959  -0.001  -0.000 -55.818
  0.019  -0.000   0.006   0.006  -0.001 -63.960   0.007  -0.002
  0.003   0.004  -0.005   8.510   0.002  -0.016   4.966   0.002
 -0.003  -0.005   0.005   0.002   8.512   0.009   0.002   4.969
  0.003  -0.007   0.013  -0.016   0.009   8.512  -0.017   0.009
  0.006   0.008  -0.013   0.013   0.001  -0.000   0.012   0.001
  0.000  -0.001   0.001   0.003   0.001   0.001   0.002   0.001
 -0.003  -0.000   0.000   0.000  -0.001  -0.005   0.000  -0.001
 -0.001  -0.004   0.008   0.001   0.016  -0.002   0.001   0.014
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.012  -0.008  -0.000  -0.001  -0.006  -0.000
 -0.002   0.000   0.002   0.000  -0.001  -0.000   0.001  -0.002
  0.002  -0.000   0.001   0.001   0.002   0.004   0.001   0.003
 -0.005   0.002   0.006  -0.000  -0.008   0.002  -0.000  -0.006
  0.003  -0.000   0.001   0.001   0.001  -0.007   0.002   0.001
 -0.022  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.003   0.002  -0.001   0.002  -0.001  -0.000   0.000  -0.000
  0.000   0.001  -0.001  -0.000   0.001  -0.002  -0.001   0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.005  -0.001  -0.002   0.005
  0.000   0.000  -0.001  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003   0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.005  -0.012   0.002   0.006  -0.013
 -0.001  -0.000  -0.000   0.004   0.001   0.003   0.003   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.003
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.002   0.001   0.000   0.004   0.004   0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.006   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.009   1.055  -0.001  -0.065   0.098   0.075   0.069  -0.105  -0.080  -0.002   0.003   0.002  -0.038   0.008   0.004   0.013
  0.005  -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  -0.065   0.000   1.976  -0.006  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.042   0.053   0.015   0.006
 -0.000   0.098  -0.000  -0.006   1.998  -0.000   0.007  -0.022   0.000  -0.000   0.001   0.000   0.004  -0.017   0.026   0.066
 -0.000   0.075  -0.000  -0.005  -0.000   1.995   0.006   0.000  -0.019  -0.000   0.000   0.001  -0.031   0.006  -0.000   0.019
 -0.000   0.069  -0.000   0.002   0.007   0.006   0.027  -0.007  -0.008  -0.001   0.000   0.000  -0.045  -0.058  -0.017  -0.007
  0.000  -0.105   0.000   0.007  -0.022   0.000  -0.007   0.054  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.028  -0.072
  0.000  -0.080  -0.000   0.006   0.000  -0.019  -0.008  -0.000   0.050   0.000  -0.000  -0.001   0.034  -0.006   0.000  -0.020
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.038  -0.000   0.042   0.004  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.053  -0.017   0.006  -0.058   0.019  -0.006   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.004  -0.000   0.015   0.026  -0.000  -0.017  -0.028   0.000   0.000   0.000   0.000  -0.000  -0.002   2.005  -0.006
 -0.000   0.013   0.000   0.006   0.066   0.019  -0.007  -0.072  -0.020   0.000   0.002   0.000   0.002   0.004  -0.006   1.994
  0.000   0.010  -0.000   0.014  -0.017   0.026  -0.016   0.019  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.003   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.001
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.021  -0.001  -0.057   0.090   0.050   0.062  -0.098  -0.055  -0.002   0.003   0.002   0.055  -0.001  -0.004  -0.032
 -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  -0.057   0.000   0.000  -0.005  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.009   0.029   0.006   0.002
 -0.000   0.090  -0.000  -0.005   0.008   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.009   0.012   0.017
 -0.000   0.050   0.000  -0.006   0.006   0.002   0.005  -0.005  -0.006  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.062  -0.000  -0.005   0.006   0.005   0.010  -0.006  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.002
  0.000  -0.098   0.000   0.006  -0.013  -0.005  -0.006   0.018   0.005   0.000  -0.000  -0.000  -0.003   0.010  -0.013  -0.018
  0.000  -0.055   0.000   0.005  -0.005  -0.006  -0.004   0.005   0.011   0.000  -0.000  -0.000   0.012  -0.001  -0.005  -0.016
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.055  -0.000   0.009   0.003  -0.011  -0.009  -0.003   0.012   0.000   0.000  -0.000  -0.006  -0.001  -0.000  -0.001
 -0.000  -0.001   0.000   0.029  -0.009   0.001  -0.031   0.010  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
  0.000  -0.004   0.000   0.006   0.012   0.004  -0.007  -0.013  -0.005   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.017   0.015  -0.002  -0.018  -0.016   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.008   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002   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   0.001  -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  -0.001
 -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
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0067: real time      0.0067
    FORNL :  cpu time      0.2534: real time      0.2542
    STRESS:  cpu time      2.6315: real time      2.6384
    FORCOR:  cpu time      0.4325: real time      0.4337
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1003.71716  1003.71716  1003.71716
  Ewald     334.10577 -2155.34567 -4173.12723  -701.68080   197.70065 -2119.29550
  Hartree 23244.46216 21071.87585 19372.67710  -720.60015   239.52940 -2091.80834
  E(xc)   -4579.33348 -4579.34270 -4578.28353    -0.52617     0.33966    -0.30273
  Local  -38969.43781-34306.72596-30593.63368  1427.88936  -441.75665  4213.01917
  n-local   441.66780   428.19588   416.07133     7.65903    -4.66241     2.54750
  augment  3753.17014  3753.53205  3755.43630    -1.19170     0.70692    -0.88923
  Kinetic 14772.05406 14783.57736 14796.57392   -11.60586     8.40029    -3.33197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.40579    -0.51603    -0.56863    -0.05629     0.25786    -0.06111
  in kB       0.28509    -0.36253    -0.39948    -0.03954     0.18116    -0.04293
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2280.56
      direct lattice vectors                 reciprocal lattice vectors
    13.699133844  0.197186433  0.072478349     0.072403960  0.041220153  0.000005653
    -6.678344566 11.730653874 -0.134370624    -0.001221444  0.084560611  0.000807344
     0.074804325 -0.133325788 14.077608448    -0.000384429  0.000594909  0.071042470

  length of vectors
    13.700744639 13.499132636 14.078438517     0.083315271  0.084573286  0.071046001


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.889E+03 0.485E+03 -.650E+03   0.887E+03 -.483E+03 0.647E+03   0.174E+01 -.211E+01 0.313E+01
   -.430E+02 0.266E+03 0.233E+03   0.362E+02 -.265E+03 -.232E+03   0.676E+01 -.117E+01 -.192E+01
   -.525E+02 -.237E+03 -.185E+03   0.521E+02 0.249E+03 0.187E+03   0.525E+00 -.119E+02 -.186E+01
   -.123E+03 -.301E+03 0.255E+03   0.123E+03 0.305E+03 -.255E+03   -.473E+00 -.426E+01 -.572E+00
   0.239E+03 0.238E+03 -.103E+02   -.236E+03 -.240E+03 0.527E+01   -.355E+01 0.236E+01 0.497E+01
   -.371E+02 -.287E+03 -.231E+03   0.346E+02 0.287E+03 0.233E+03   0.248E+01 -.197E+00 -.153E+01
   -.285E+03 -.150E+03 0.215E+03   0.287E+03 0.151E+03 -.217E+03   -.216E+01 -.134E+01 0.174E+01
   -.190E+02 0.369E+03 0.281E+03   0.906E+01 -.361E+03 -.273E+03   0.100E+02 -.847E+01 -.834E+01
   -.316E+01 0.304E+03 0.191E+03   0.447E+01 -.302E+03 -.189E+03   -.131E+01 -.180E+01 -.165E+01
   -.145E+03 -.170E+03 0.139E+03   0.144E+03 0.163E+03 -.141E+03   0.719E+00 0.728E+01 0.204E+01
   0.291E+02 0.219E+03 0.124E+03   -.163E+02 -.221E+03 -.125E+03   -.127E+02 0.155E+01 0.701E+00
   -.221E+03 -.468E+02 -.245E+03   0.229E+03 0.397E+02 0.243E+03   -.767E+01 0.706E+01 0.198E+01
   0.298E+02 -.264E+03 -.162E+03   -.349E+02 0.261E+03 0.163E+03   0.518E+01 0.324E+01 -.871E+00
   0.233E+03 -.751E+02 0.265E+03   -.234E+03 0.765E+02 -.256E+03   0.116E+01 -.144E+01 -.825E+01
   -.242E+03 -.134E+03 0.182E+03   0.241E+03 0.135E+03 -.189E+03   0.108E+01 -.372E+00 0.666E+01
   0.143E+02 0.271E+03 0.262E+03   -.105E+02 -.277E+03 -.263E+03   -.384E+01 0.576E+01 0.116E+01
   -.267E+02 0.773E+02 -.276E+03   0.257E+02 -.794E+02 0.282E+03   0.107E+01 0.217E+01 -.609E+01
   -.291E+03 0.129E+03 -.226E+03   0.291E+03 -.133E+03 0.218E+03   0.402E+00 0.371E+01 0.784E+01
   0.283E+03 -.599E+02 0.289E+03   -.282E+03 0.645E+02 -.277E+03   -.334E+00 -.461E+01 -.120E+02
   0.351E+03 -.137E+03 0.150E+03   -.340E+03 0.135E+03 -.158E+03   -.109E+02 0.261E+01 0.791E+01
   -.311E+02 -.324E+03 -.211E+03   0.203E+02 0.325E+03 0.214E+03   0.109E+02 -.160E+01 -.222E+01
   0.151E+03 0.165E+03 -.166E+03   -.154E+03 -.157E+03 0.171E+03   0.274E+01 -.777E+01 -.492E+01
   -.637E+01 -.313E+03 -.280E+03   0.664E+01 0.311E+03 0.268E+03   -.185E+00 0.256E+01 0.121E+02
   0.132E+03 0.650E+02 -.864E+02   -.134E+03 -.634E+02 0.923E+02   0.184E+01 -.173E+01 -.620E+01
   0.897E+02 0.955E+02 -.713E+02   -.868E+02 -.100E+03 0.682E+02   -.297E+01 0.474E+01 0.327E+01
   -.509E+02 -.162E+03 -.253E+02   0.561E+02 0.164E+03 0.214E+02   -.533E+01 -.205E+01 0.397E+01
   0.829E+02 -.122E+03 0.114E+03   -.866E+02 0.125E+03 -.110E+03   0.389E+01 -.313E+01 -.426E+01
   0.905E+02 -.842E+02 0.104E+03   -.909E+02 0.845E+02 -.110E+03   0.510E+00 -.309E+00 0.629E+01
   -.355E+02 0.192E+01 -.140E+03   0.362E+02 -.816E+00 0.146E+03   -.683E+00 -.121E+01 -.637E+01
   -.923E+02 0.128E+03 -.107E+03   0.882E+02 -.127E+03 0.101E+03   0.426E+01 -.139E+01 0.574E+01
   -.659E+02 0.946E+02 -.114E+03   0.650E+02 -.952E+02 0.113E+03   0.811E+00 0.608E+00 0.142E+01
   0.101E+03 0.119E+03 0.130E+03   -.101E+03 -.119E+03 -.125E+03   0.915E-01 0.266E+00 -.523E+01
   -.103E+03 -.690E+02 0.102E+03   0.995E+02 0.733E+02 -.999E+02   0.316E+01 -.445E+01 -.218E+01
   -.927E+02 -.254E+02 0.568E+02   0.936E+02 0.224E+02 -.561E+02   -.895E+00 0.308E+01 -.722E+00
   0.144E+03 0.560E+01 -.971E+02   -.138E+03 -.108E+02 0.956E+02   -.611E+01 0.541E+01 0.163E+01
   0.524E+02 -.824E+02 0.941E+02   -.505E+02 0.821E+02 -.100E+03   -.202E+01 0.251E+00 0.648E+01
   0.830E+02 0.101E+03 -.594E+02   -.812E+02 -.960E+02 0.614E+02   -.181E+01 -.472E+01 -.209E+01
   -.141E+03 0.226E+03 -.146E+03   0.181E+03 -.224E+03 0.148E+03   -.393E+02 -.142E+01 -.239E+01
   -.218E+03 0.213E+03 -.102E+03   0.237E+03 -.230E+03 0.987E+02   -.188E+02 0.162E+02 0.346E+01
   0.120E+03 -.112E+03 -.297E+03   -.102E+03 0.124E+03 0.318E+03   -.186E+02 -.118E+02 -.217E+02
   -.638E+02 -.245E+03 0.352E+03   0.794E+02 0.251E+03 -.377E+03   -.157E+02 -.580E+01 0.252E+02
   0.259E+03 -.292E+01 0.355E+03   -.267E+03 0.212E+02 -.378E+03   0.809E+01 -.184E+02 0.234E+02
   0.161E+02 -.870E+02 -.279E+03   0.683E+01 0.996E+02 0.301E+03   -.230E+02 -.127E+02 -.220E+02
   -.844E+02 -.131E+03 0.261E+03   0.106E+03 0.113E+03 -.276E+03   -.215E+02 0.188E+02 0.149E+02
   0.785E+02 -.164E+03 -.182E+03   -.488E+02 0.181E+03 0.186E+03   -.298E+02 -.179E+02 -.471E+01
   0.248E+03 -.229E+03 0.157E+03   -.268E+03 0.246E+03 -.158E+03   0.198E+02 -.172E+02 0.949E+00
   0.176E+03 -.177E+03 0.126E+03   -.190E+03 0.198E+03 -.124E+03   0.140E+02 -.210E+02 -.146E+01
   -.212E+03 -.821E+02 -.946E+02   0.222E+03 0.677E+02 0.111E+03   -.951E+01 0.145E+02 -.167E+02
   -.716E+02 -.117E+03 0.310E+03   0.932E+02 0.103E+03 -.332E+03   -.217E+02 0.135E+02 0.222E+02
   0.874E+02 0.642E+02 -.336E+03   -.106E+03 -.454E+02 0.358E+03   0.189E+02 -.188E+02 -.227E+02
   -.451E+02 0.113E+03 0.281E+03   0.204E+02 -.126E+03 -.299E+03   0.248E+02 0.128E+02 0.175E+02
   0.774E+02 0.141E+03 -.371E+03   -.974E+02 -.130E+03 0.399E+03   0.202E+02 -.114E+02 -.290E+02
   -.637E+02 0.584E+02 0.140E+03   0.429E+02 -.621E+02 -.145E+03   0.209E+02 0.376E+01 0.574E+01
   0.107E+03 0.127E+03 -.339E+03   -.124E+03 -.114E+03 0.363E+03   0.171E+02 -.134E+02 -.240E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.412E+01 0.914E+01 0.248E+02
   -.146E+03 -.727E+02 -.230E+03   0.143E+03 0.715E+02 0.252E+03   0.293E+01 0.125E+01 -.217E+02
   -.581E+02 -.157E+03 -.151E+03   0.538E+02 0.160E+03 0.162E+03   0.416E+01 -.295E+01 -.112E+02
   0.343E+03 0.977E+02 0.159E+03   -.366E+03 -.127E+03 -.163E+03   0.230E+02 0.294E+02 0.406E+01
   -.736E+02 0.477E+03 0.377E+02   0.905E+02 -.505E+03 -.320E+02   -.170E+02 0.280E+02 -.569E+01
   -.341E+03 -.303E+03 0.759E+02   0.350E+03 0.324E+03 -.642E+02   -.895E+01 -.216E+02 -.117E+02
   0.342E+03 0.631E+02 0.124E+03   -.368E+03 -.874E+02 -.122E+03   0.253E+02 0.244E+02 -.206E+01
   -.170E+03 0.219E+03 0.158E+02   0.205E+03 -.234E+03 -.148E+02   -.353E+02 0.147E+02 -.104E+01
   0.388E+03 -.132E+03 -.847E+02   -.414E+03 0.121E+03 0.109E+03   0.251E+02 0.108E+02 -.243E+02
   -.679E+02 0.406E+03 -.818E+02   0.896E+02 -.425E+03 0.100E+03   -.218E+02 0.194E+02 -.186E+02
   0.715E+02 -.406E+03 0.653E+02   -.951E+02 0.420E+03 -.866E+02   0.238E+02 -.141E+02 0.214E+02
   -.297E+03 0.136E+03 -.686E+02   0.324E+03 -.125E+03 0.543E+02   -.273E+02 -.102E+02 0.144E+02
   0.206E+03 -.354E+03 -.574E+02   -.241E+03 0.368E+03 0.522E+02   0.351E+02 -.145E+02 0.527E+01
   0.605E+02 -.368E+03 0.589E+02   -.863E+02 0.386E+03 -.762E+02   0.258E+02 -.178E+02 0.174E+02
   -.347E+03 -.306E+03 -.243E+03   0.361E+03 0.325E+03 0.259E+03   -.148E+02 -.186E+02 -.161E+02
   -.375E+03 0.258E+02 -.417E+02   0.403E+03 -.604E+01 0.327E+02   -.277E+02 -.199E+02 0.906E+01
   0.369E+03 0.288E+03 0.336E+02   -.374E+03 -.316E+03 -.425E+02   0.475E+01 0.280E+02 0.901E+01
   0.827E+02 0.187E+03 0.136E+03   -.834E+02 -.192E+03 -.146E+03   0.714E+00 0.468E+01 0.102E+02
   0.463E+02 0.210E+03 0.136E+03   -.683E+02 -.203E+03 -.132E+03   0.221E+02 -.743E+01 -.429E+01
   -.948E+02 -.256E+03 -.249E+03   0.105E+03 0.266E+03 0.257E+03   -.968E+01 -.971E+01 -.809E+01
   -.763E+02 -.335E+03 -.380E+03   0.782E+02 0.350E+03 0.399E+03   -.195E+01 -.156E+02 -.186E+02
   0.201E+03 0.170E+03 -.311E+03   -.229E+03 -.153E+03 0.332E+03   0.282E+02 -.171E+02 -.212E+02
   -.950E+02 0.193E+03 0.378E+03   0.832E+02 -.203E+03 -.409E+03   0.119E+02 0.997E+01 0.306E+02
   -.654E+02 -.267E+03 0.411E+03   0.748E+02 0.266E+03 -.442E+03   -.946E+01 0.690E+00 0.307E+02
   0.662E+02 0.314E+03 -.310E+03   -.748E+02 -.316E+03 0.341E+03   0.866E+01 0.240E+01 -.316E+02
   0.502E+02 0.367E+03 0.262E+03   -.513E+02 -.386E+03 -.273E+03   0.112E+01 0.190E+02 0.112E+02
   0.175E+03 0.968E+02 -.279E+03   -.190E+03 -.107E+03 0.310E+03   0.150E+02 0.101E+02 -.312E+02
   -.936E+02 -.848E+02 0.325E+03   0.109E+03 0.633E+02 -.350E+03   -.156E+02 0.216E+02 0.251E+02
   -.349E+03 -.844E+02 0.433E+03   0.367E+03 0.850E+02 -.456E+03   -.181E+02 -.523E+00 0.232E+02
   -.249E+02 -.223E+03 -.330E+03   0.497E+02 0.228E+03 0.359E+03   -.248E+02 -.571E+01 -.293E+02
   0.883E+02 0.326E+03 0.432E+03   -.956E+02 -.341E+03 -.455E+03   0.728E+01 0.151E+02 0.230E+02
   0.161E+03 -.477E+02 0.320E+03   -.151E+03 0.703E+02 -.337E+03   -.977E+01 -.227E+02 0.171E+02
   -.349E+02 -.658E+02 -.413E+03   0.246E+02 0.463E+02 0.435E+03   0.103E+02 0.196E+02 -.219E+02
   0.245E+03 -.694E+02 0.258E+03   -.242E+03 0.957E+02 -.269E+03   -.251E+01 -.263E+02 0.110E+02
   0.552E+02 0.447E+02 0.311E+03   -.356E+02 -.254E+02 -.324E+03   -.197E+02 -.193E+02 0.132E+02
   -.825E+02 -.407E+02 -.337E+03   0.662E+02 0.223E+02 0.355E+03   0.164E+02 0.184E+02 -.186E+02
   -.241E+03 0.102E+03 -.281E+03   0.240E+03 -.128E+03 0.296E+03   0.342E+00 0.267E+02 -.151E+02
   0.332E+03 -.357E+03 0.127E+03   -.353E+03 0.374E+03 -.135E+03   0.206E+02 -.168E+02 0.801E+01
   0.198E+03 -.411E+03 0.733E+02   -.206E+03 0.433E+03 -.763E+02   0.804E+01 -.220E+02 0.292E+01
   0.827E+02 0.206E+03 -.178E+03   -.783E+02 -.210E+03 0.173E+03   -.444E+01 0.377E+01 0.472E+01
   -.127E+03 -.112E+03 -.192E+03   0.129E+03 0.113E+03 0.188E+03   -.112E+01 -.117E+01 0.383E+01
   0.108E+03 0.170E+03 -.538E+02   -.111E+03 -.164E+03 0.270E+02   0.397E+01 -.542E+01 0.269E+02
   0.293E+03 0.221E+03 -.106E+03   -.314E+03 -.236E+03 0.841E+02   0.214E+02 0.149E+02 0.222E+02
   -.300E+03 -.333E+02 -.672E+02   0.317E+03 0.413E+02 0.425E+02   -.169E+02 -.806E+01 0.249E+02
   -.336E+03 -.357E+02 -.312E+02   0.352E+03 0.491E+02 0.210E+01   -.159E+02 -.135E+02 0.291E+02
   0.129E+03 -.315E+03 -.261E+02   -.137E+03 0.332E+03 -.852E+00   0.725E+01 -.171E+02 0.270E+02
   0.319E+03 0.236E+02 0.390E+02   -.336E+03 -.352E+02 -.106E+02   0.173E+02 0.117E+02 -.285E+02
   0.605E+02 0.244E+03 0.578E+02   -.590E+02 -.254E+03 -.293E+02   -.153E+01 0.105E+02 -.284E+02
   0.290E+03 0.423E+02 0.217E+03   -.303E+03 -.496E+02 -.214E+03   0.130E+02 0.726E+01 -.310E+01
   0.292E+03 0.279E+02 0.744E+01   -.321E+03 -.370E+02 -.125E+02   0.297E+02 0.917E+01 0.512E+01
   -.309E+03 0.370E+03 -.101E+03   0.325E+03 -.390E+03 0.108E+03   -.152E+02 0.196E+02 -.768E+01
   -.181E+03 0.469E+03 -.529E+02   0.188E+03 -.492E+03 0.590E+02   -.707E+01 0.230E+02 -.616E+01
   -.191E+03 -.212E+03 0.807E+02   0.203E+03 0.214E+03 -.557E+02   -.123E+02 -.225E+01 -.251E+02
   -.246E+03 -.251E+03 0.605E+02   0.265E+03 0.265E+03 -.392E+02   -.199E+02 -.146E+02 -.214E+02
   0.288E+02 -.334E+02 -.898E+02   -.386E+02 0.230E+02 0.930E+02   0.985E+01 0.104E+02 -.321E+01
 -----------------------------------------------------------------------------------------------
   -.105E+02 0.488E+01 0.101E+02   0.152E-11 0.128E-11 0.426E-13   0.107E+02 -.480E+01 -.993E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61067      4.79965      9.60012         0.047661     -0.086858      0.165395
     -1.38170      5.15731      7.63688        -0.034285      0.040439     -0.065138
     12.09840      2.86743      1.46906         0.048419     -0.030789     -0.031094
      3.09180      7.77792      7.84647         0.030471     -0.020469     -0.010247
      3.97074      3.91283      6.22264        -0.076597     -0.031406     -0.047407
     -1.27965     10.43134     10.78650         0.062443      0.011947      0.028169
      8.39913      6.68417      3.11126        -0.049734      0.002568     -0.030128
      8.32633      1.44159      3.13007         0.074645     -0.012445     -0.087362
      8.59673      9.02219     12.71580        -0.009151     -0.013337     -0.015886
     -3.77462     11.46173     12.59583         0.057327      0.034261      0.157950
      5.52871      8.83835     12.51696         0.022590     -0.020868      0.004737
      8.48108      9.25122      1.65783         0.041286     -0.012655      0.014923
      1.59956      2.80105      1.54708         0.040110      0.030339     -0.051963
     -1.39055      2.60812     12.49929         0.025047     -0.035935     -0.004956
      9.80788      4.13438      3.23011         0.038476      0.052179      0.057001
      5.35554      1.36722      2.97643        -0.036183     -0.028617      0.041370
      1.63356      5.08736     10.94445         0.018007      0.085000     -0.014860
      8.56264      1.24244      6.16710        -0.004344     -0.017763     -0.025035
     -1.34963     10.52323      7.72961        -0.012472     -0.022762     -0.032105
      5.43859      6.79007      3.14687        -0.008907     -0.001684      0.036282
      1.74726     10.58481     10.90719         0.015520     -0.053821      0.047944
     -2.70550      7.82782     10.71078        -0.052806      0.037465     -0.034627
      8.48018      6.50077      6.30017         0.082198     -0.071993      0.023930
     -1.44321      5.05083     10.80254        -0.005387     -0.029648     -0.003595
      5.48073      1.37643      6.22611         0.054727      0.031122     -0.003093
      5.48442      6.60878      6.37008         0.026742      0.041758     -0.018633
     -2.89490      7.75168      7.55739        -0.002991     -0.009955     -0.002475
      3.80052      4.07346      3.08749         0.083233     -0.007369      0.019090
      3.11757      7.81103     11.01957        -0.024128     -0.060054      0.020681
     10.06448      4.00701      6.37886         0.038754     -0.019205     -0.000963
      2.93765      0.09734      1.80271        -0.055962      0.003640      0.014610
      1.60853      5.15201      7.68772        -0.016303     -0.026867     -0.019112
      1.78525     10.42324      7.69966        -0.000332      0.061835      0.037768
      1.85747      2.59060     12.54978         0.035654     -0.059011     -0.051003
      5.24746      9.27231      1.49756         0.001028     -0.006643      0.003106
      4.21600     11.69659     12.28215         0.014342      0.006033      0.027128
     10.71969      0.25159      1.36519        -0.012969      0.052301      0.027794
     11.96288      1.11182      1.42267        -0.047370      0.061534      0.011510
     -1.29043      8.80053     10.60958        -0.030018     -0.042764     -0.016340
     -0.03088      5.28865     11.31265        -0.028688      0.032655      0.110419
     -1.85843      6.60127      7.09880        -0.036623      0.023333     -0.002943
      2.08527      6.58164      7.31743        -0.073243     -0.047648     -0.043856
      6.90425      1.62464      6.71083         0.022795     -0.023917     -0.013556
      5.03153     10.46060     12.03192         0.019229      0.004488     -0.050745
      6.68215      9.66720      1.63397        -0.008950      0.006022     -0.020074
     -5.15987     10.45062     12.61130        -0.042610      0.008929     -0.028745
      8.48973      3.01476      3.24341        -0.073324     -0.011052      0.012999
      4.95463      5.14698      6.60055        -0.005282      0.016402     -0.057471
      4.71254      2.98479      2.56372        -0.001810     -0.038593      0.017344
      2.34659      9.01660     11.48135         0.038192      0.012864     -0.001534
      0.34571     10.17310      7.31825         0.012129      0.007014     -0.037694
      9.14215      5.02833      7.05198         0.063633     -0.027057      0.023676
      0.33382      2.53703     12.40601         0.022550      0.025764     -0.005091
      2.12168      1.31896      2.26301        -0.002407      0.037718     -0.083513
      6.92812      6.50479      2.42658        -0.022280      0.007584     -0.036295
     11.17036      3.28151      2.65525         0.036178     -0.043208     -0.000361
     -2.39867     10.90931     11.79203        -0.096258      0.024838      0.070288
     -1.93167      3.67499     11.20161        -0.051525     -0.007905      0.001101
     -2.22240      3.91487      7.05069        -0.045039      0.051920      0.026008
      4.55730      7.50786      7.24307         0.040361      0.003235      0.069342
      4.88630      0.09262      6.74680        -0.006010      0.013023     -0.040866
      4.55426      7.79495     11.46461        -0.015160      0.053558      0.027870
      4.73728      8.29035      2.53603        -0.020897     -0.015449     -0.022996
      4.24652      0.10355      2.60975         0.004399     -0.032020     -0.104647
     -4.13645      7.59495      6.69701         0.074013     -0.006496      0.013629
      2.38485      3.72643     11.63823        -0.047357      0.024069      0.023475
      2.39861      4.02159      2.54022         0.030202      0.048100      0.057707
      2.92707     11.73850     11.50252         0.005295      0.065839      0.004163
      8.82446      8.22318      2.98254        -0.034615     -0.021949     -0.017287
      2.40945     11.60854      7.00663        -0.028595     -0.050858     -0.012125
      2.49754      4.14826      6.93506         0.043311     -0.008016      0.073120
     -4.07242      8.28791     11.54528        -0.002244     -0.003477     -0.010040
      9.50845      0.79592      2.05692         0.025781     -0.012449      0.033319
     -0.07299      2.95797      1.64477         0.004297     -0.027501      0.021042
      0.16932     10.90943     11.32284         0.021963      0.024969      0.024971
     -2.35678      6.15123     11.21319        -0.041416     -0.007496      0.013078
      0.19369      4.97678      7.10588        -0.019478      0.037096      0.068910
      2.57729      9.14316      7.19058        -0.006551      0.057374     -0.072493
      4.58832      2.56054      6.83309        -0.003231      0.008861     -0.021554
      7.12855      8.44084     12.33391         0.003561      0.009631     -0.016863
      4.35135     10.58951      1.85592        -0.024422      0.072503     -0.050450
      2.47973      1.31551     12.05442        -0.009493     -0.049494      0.053660
      9.47393      5.64676      2.53041         0.006350      0.059360     -0.057563
      6.84237      6.70912      6.99425         0.034477      0.047347      0.026347
      6.94457      1.02503      2.45900        -0.107686      0.006040      0.003259
     -2.21438      9.06398      7.24973         0.037661      0.015317      0.000361
      2.42947      6.53296     11.42972        -0.031367     -0.030902     -0.013114
      4.35158      5.45846      2.89531        -0.039364      0.037518     -0.011344
     11.70518      1.20170     12.19378        -0.010049      0.025534     -0.004960
     -4.53665     10.59929      2.02099         0.033624     -0.084453     -0.058990
      9.59270      2.58743      6.63563        -0.030232      0.055716     -0.030112
     11.67873      3.19807     14.09882        -0.039632     -0.006093     -0.017470
     -1.52575     11.06890      9.30695         0.009453      0.008367     -0.066144
     -1.32161      5.04324      9.22581         0.017719      0.008838     -0.005477
      3.11598      7.81195      9.43402         0.017404     -0.019872     -0.048974
      5.36375      1.51128      4.73769         0.032011      0.015142      0.055178
      4.81791      8.86713      0.09900         0.023506      0.033688     -0.055652
      3.27072      0.22871      0.32757         0.021542      0.007454      0.059266
     10.33639      4.35027      4.95119        -0.039605     -0.043934     -0.042284
      5.31196      7.00973      4.93995        -0.002197     -0.053915     -0.019355
     -3.19790      7.49674      9.00384         0.028182      0.020841      0.003230
      1.64733      4.92993      9.16037         0.000455     -0.006859      0.082428
      3.66227      3.86066      4.66421        -0.019990     -0.030372     -0.028670
      3.70160     11.61670     13.81668        -0.005895     -0.016792      0.041301
     -4.77868      8.47031      0.05095        -0.018909      0.023215      0.026195
      8.61812      0.74053      4.54452         0.006892     -0.081880     -0.047903
      2.03762     10.49427      9.18071        -0.016310     -0.014254      0.055706
      2.24303      2.93481     13.98695        -0.018647     -0.057440     -0.029424
      8.15419      6.29414      4.67833         0.011488      0.009682      0.015880
 -----------------------------------------------------------------------------------
    total drift:                                0.269096      0.075532      0.125255


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.76370794 eV

  energy  without entropy=    -1002.76370794  energy(sigma->0) =    -1002.76370794
 


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


    POTLOK:  cpu time      2.2677: real time      2.2730


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


 stress matrix after NEB project (eV)
      0.40579     -0.05568     -0.06111
     -0.05629     -0.51603      0.25738
     -0.06152      0.25786     -0.56863
  FORCES: max atom, RMS     0.192799    0.068762
  FORCE total and by dimension    0.717898    0.165395
  Stress total and by dimension    0.949115    0.568628


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


    WAVPRE:  cpu time     10.1512: real time     10.2250
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      44067.95 KBytes
  max/ min on nodes  :       1711.60        976.70

    ORTHCH:  cpu time      0.1631: real time      0.1635
    POTLOK:  cpu time      2.2507: real time      2.2560
    EDDIAG:  cpu time      0.4591: real time      0.4603
     LOOP+:  cpu time    148.0290: real time    148.4661


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




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


    TRIAL :  cpu time      2.5082: real time      2.5141
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5158: real time      2.5218

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.6479399E-01  (-0.1218176E+01)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692437 magnetization      -0.0696694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63682.47308569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14184624
  PAW double counting   =     84621.37422237   -92054.79525726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.70624795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.69891404 eV

  energy without entropy =    -1002.69891404  energy(sigma->0) =    -1002.69891404


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




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


    TRIAL :  cpu time      2.9025: real time      2.9094
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9035: real time      2.9107

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.7142152E-01  (-0.7142149E-01)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692437 magnetization      -0.0696694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63682.47308569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14184624
  PAW double counting   =     84621.37422237   -92054.79525726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.77766947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77033556 eV

  energy without entropy =    -1002.77033556  energy(sigma->0) =    -1002.77033556


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




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


    TRIAL :  cpu time      3.1265: real time      3.1339
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1274: real time      3.1352

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.4119597E-02  (-0.4119596E-02)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692437 magnetization      -0.0696694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63682.47308569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14184624
  PAW double counting   =     84621.37422237   -92054.79525726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.78178907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77445516 eV

  energy without entropy =    -1002.77445516  energy(sigma->0) =    -1002.77445516


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




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


    TRIAL :  cpu time      3.2588: real time      3.2665
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2599: real time      3.2678

 eigenvalue-minimisations  :  3850
 total energy-change (2. order) :-0.3714380E-03  (-0.3714387E-03)
 number of electron     771.0000000 magnetization       1.0000000
 augmentation part      164.1692437 magnetization      -0.0696694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63682.47308569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14184624
  PAW double counting   =     84621.37422237   -92054.79525726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.78216051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77482660 eV

  energy without entropy =    -1002.77482660  energy(sigma->0) =    -1002.77482660


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




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


    TRIAL :  cpu time      3.2204: real time      3.2280
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      3.3744: real time      3.3827

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.6239748E-04  (-0.6239748E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1740045 magnetization      -0.0693628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63682.47308569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14184624
  PAW double counting   =     84621.37422237   -92054.79525726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.78222290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77488899 eV

  energy without entropy =    -1002.77488899  energy(sigma->0) =    -1002.77488899


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




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


    POTLOK:  cpu time      0.4368: real time      0.4378
    SETDIJ:  cpu time      1.7794: real time      1.7836
    TRIAL :  cpu time      1.7494: real time      1.7539
    CORREC:  cpu time     12.2374: real time     12.2671
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time     16.3403: real time     16.3804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8338881E-02  (-0.2546766E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1775044 magnetization      -0.0693536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63670.20101761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47576653
  PAW double counting   =     84642.57535229   -92076.44711508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21681.92914450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76655011 eV

  energy without entropy =    -1002.76655011  energy(sigma->0) =    -1002.76655011


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




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


    POTLOK:  cpu time      0.4156: real time      0.4166
    SETDIJ:  cpu time      1.7997: real time      1.8039
    TRIAL :  cpu time      1.7100: real time      1.7142
    CORREC:  cpu time     12.4233: real time     12.4535
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time     16.5026: real time     16.5432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6570015E-03  (-0.7349130E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1781372 magnetization      -0.0695416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63671.36925459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53746009
  PAW double counting   =     84641.89543168   -92075.99448110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21680.59597145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76720712 eV

  energy without entropy =    -1002.76720712  energy(sigma->0) =    -1002.76720712


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




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


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8310: real time      1.8353
    TRIAL :  cpu time      1.7728: real time      1.7771
    CORREC:  cpu time      3.0422: real time      3.0496
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2131: real time      7.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049396E-02  (-0.1838014E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1823452 magnetization      -0.0693923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63673.07485010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66192593
  PAW double counting   =     84636.43048771   -92070.09713721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21679.44929108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76925651 eV

  energy without entropy =    -1002.76925651  energy(sigma->0) =    -1002.76925651


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




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


    POTLOK:  cpu time      0.4143: real time      0.4152
    SETDIJ:  cpu time      1.7923: real time      1.7965
    TRIAL :  cpu time      1.7422: real time      1.7466
    CORREC:  cpu time     12.1088: real time     12.1382
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time     16.2154: real time     16.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1876357E-03  (-0.2642686E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1903527 magnetization      -0.0690360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63673.73607892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68977670
  PAW double counting   =     84636.85693584   -92070.82832164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.51136437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76944415 eV

  energy without entropy =    -1002.76944415  energy(sigma->0) =    -1002.76944415


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




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


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.7929: real time      1.7972
    TRIAL :  cpu time      1.7455: real time      1.7499
    CORREC:  cpu time      3.0682: real time      3.0757
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.1931: real time      7.2110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8289828E-03  (-0.4526970E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1885301 magnetization      -0.0692934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63674.55225173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73815453
  PAW double counting   =     84634.88597475   -92068.93681989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.66493903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77027313 eV

  energy without entropy =    -1002.77027313  energy(sigma->0) =    -1002.77027313


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




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


    POTLOK:  cpu time      0.4890: real time      0.4901
    SETDIJ:  cpu time      1.7834: real time      1.7876
    TRIAL :  cpu time      1.7395: real time      1.7438
    CORREC:  cpu time      3.0231: real time      3.0305
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1717: real time      7.1895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4718784E-03  (-0.3592331E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1890140 magnetization      -0.0696078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63674.49925911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74829763
  PAW double counting   =     84632.85057625   -92066.50640972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.12355831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77074501 eV

  energy without entropy =    -1002.77074501  energy(sigma->0) =    -1002.77074501


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




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


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.7793: real time      1.7835
    TRIAL :  cpu time      1.7133: real time      1.7176
    CORREC:  cpu time      3.0296: real time      3.0370
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.1279: real time      7.1456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3844888E-03  (-0.1599414E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1875131 magnetization      -0.0696294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63675.56632139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80311082
  PAW double counting   =     84632.19209612   -92065.90462683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.05499646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77112950 eV

  energy without entropy =    -1002.77112950  energy(sigma->0) =    -1002.77112950


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




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


    POTLOK:  cpu time      0.4171: real time      0.4180
    SETDIJ:  cpu time      1.7749: real time      1.7791
    TRIAL :  cpu time      1.7814: real time      1.7858
    CORREC:  cpu time      3.0918: real time      3.0993
    CHARGE:  cpu time      0.1626: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.2286: real time      7.2463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1688644E-03  (-0.1353088E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1826315 magnetization      -0.0695308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.08908391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82826501
  PAW double counting   =     84632.20089255   -92065.94461388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52636638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77129836 eV

  energy without entropy =    -1002.77129836  energy(sigma->0) =    -1002.77129836


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




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


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.7734: real time      1.7776
    TRIAL :  cpu time      1.8403: real time      1.8449
    CORREC:  cpu time      3.1004: real time      3.1079
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.2903: real time      7.3082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1452532E-03  (-0.1053780E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1792839 magnetization      -0.0692938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.05028278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82940004
  PAW double counting   =     84631.83656342   -92065.37894045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.76779210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77144361 eV

  energy without entropy =    -1002.77144361  energy(sigma->0) =    -1002.77144361


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




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


    POTLOK:  cpu time      0.4164: real time      0.4174
    SETDIJ:  cpu time      1.7870: real time      1.7912
    TRIAL :  cpu time      1.8920: real time      1.9059
    CORREC:  cpu time      3.1315: real time      3.1398
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3649: real time      7.3930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177650E-03  (-0.1338998E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1775915 magnetization      -0.0690237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.14076525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83323705
  PAW double counting   =     84631.85622885   -92065.36256091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71730936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77156138 eV

  energy without entropy =    -1002.77156138  energy(sigma->0) =    -1002.77156138


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




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


    POTLOK:  cpu time      0.4149: real time      0.4158
    SETDIJ:  cpu time      1.7708: real time      1.7754
    TRIAL :  cpu time      1.7839: real time      1.7888
    CORREC:  cpu time      3.0809: real time      3.0891
    CHARGE:  cpu time      0.1362: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      7.1877: real time      7.2070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1286736E-03  (-0.1852322E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1714949 magnetization      -0.0689881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.48046707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84420991
  PAW double counting   =     84632.28040396   -92065.95790160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.21754351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77169005 eV

  energy without entropy =    -1002.77169005  energy(sigma->0) =    -1002.77169005


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




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


    POTLOK:  cpu time      0.4188: real time      0.4200
    SETDIJ:  cpu time      1.8220: real time      1.8265
    TRIAL :  cpu time      1.7200: real time      1.7249
    CORREC:  cpu time      3.0736: real time      3.0816
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1731: real time      7.1924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285290E-04  (-0.1267856E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1728246 magnetization      -0.0690968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.11184336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82272967
  PAW double counting   =     84631.87776263   -92065.44707709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67291301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77173291 eV

  energy without entropy =    -1002.77173291  energy(sigma->0) =    -1002.77173291


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




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


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.7591: real time      1.7636
    TRIAL :  cpu time      1.8003: real time      1.8050
    CORREC:  cpu time      3.1592: real time      3.1678
    CHARGE:  cpu time      0.1361: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.2943: real time      7.3139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266376E-03  (-0.3851165E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1727313 magnetization      -0.0692823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.31862152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83125946
  PAW double counting   =     84631.99057335   -92065.62814556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.40653353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77185954 eV

  energy without entropy =    -1002.77185954  energy(sigma->0) =    -1002.77185954


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




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


    POTLOK:  cpu time      0.4161: real time      0.4171
    SETDIJ:  cpu time      1.7930: real time      1.7976
    TRIAL :  cpu time      1.7816: real time      1.7864
    CORREC:  cpu time      3.1444: real time      3.1526
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2724: real time      7.2919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4326212E-04  (-0.2576074E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1731299 magnetization      -0.0694186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.23389537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82860473
  PAW double counting   =     84631.63799777   -92065.16317918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60103900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77190281 eV

  energy without entropy =    -1002.77190281  energy(sigma->0) =    -1002.77190281


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




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


    POTLOK:  cpu time      0.4190: real time      0.4200
    SETDIJ:  cpu time      1.7921: real time      1.7967
    TRIAL :  cpu time      1.7876: real time      1.7926
    CORREC:  cpu time      3.0751: real time      3.0833
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.2111: real time      7.2305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3040416E-04  (-0.2022607E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1738565 magnetization      -0.0694720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.23934453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82989207
  PAW double counting   =     84631.34401778   -92064.79556388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67054291
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77193321 eV

  energy without entropy =    -1002.77193321  energy(sigma->0) =    -1002.77193321


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




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


    POTLOK:  cpu time      0.4154: real time      0.4166
    SETDIJ:  cpu time      1.7906: real time      1.7950
    TRIAL :  cpu time      1.7071: real time      1.7119
    CORREC:  cpu time     12.5225: real time     12.5556
    CHARGE:  cpu time      0.1361: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time     16.5729: real time     16.6168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2271400E-04  (-0.4011772E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1748336 magnetization      -0.0694232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.32065860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83471202
  PAW double counting   =     84631.12544107   -92064.54566661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.62539205
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77195592 eV

  energy without entropy =    -1002.77195592  energy(sigma->0) =    -1002.77195592


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




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


    POTLOK:  cpu time      0.4198: real time      0.4208
    SETDIJ:  cpu time      1.7882: real time      1.7928
    TRIAL :  cpu time      1.8292: real time      1.8342
    CORREC:  cpu time      3.0728: real time      3.0810
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2481: real time      7.2678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7284855E-04  (-0.1015778E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1749069 magnetization      -0.0694241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.43386298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84564600
  PAW double counting   =     84630.33026598   -92063.61155757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66198275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77188308 eV

  energy without entropy =    -1002.77188308  energy(sigma->0) =    -1002.77188308


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




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


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.7966: real time      1.8010
    TRIAL :  cpu time      1.7283: real time      1.7331
    CORREC:  cpu time      3.0994: real time      3.1076
    CHARGE:  cpu time      0.1364: real time      0.1367
    --------------------------------------------
      LOOP:  cpu time      7.1857: real time      7.2048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010189E-03  (-0.2740790E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1748485 magnetization      -0.0694252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.47073980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84697376
  PAW double counting   =     84630.42226398   -92063.73106273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59902755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77198409 eV

  energy without entropy =    -1002.77198409  energy(sigma->0) =    -1002.77198409


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




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


    POTLOK:  cpu time      0.4180: real time      0.4192
    SETDIJ:  cpu time      1.8639: real time      1.8687
    TRIAL :  cpu time      1.7182: real time      1.7227
    CORREC:  cpu time      3.0691: real time      3.0772
    CHARGE:  cpu time      0.1417: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.2118: real time      7.2313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2740898E-04  (-0.1746082E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1739288 magnetization      -0.0693992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.52155298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84860988
  PAW double counting   =     84630.62037661   -92063.98025868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.49879458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77201150 eV

  energy without entropy =    -1002.77201150  energy(sigma->0) =    -1002.77201150


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




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


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8305: real time      1.8352
    TRIAL :  cpu time      1.8214: real time      1.8264
    CORREC:  cpu time      3.1589: real time      3.1671
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3870: real time      7.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020386E-04  (-0.1080264E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1739989 magnetization      -0.0693860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.47168012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84575500
  PAW double counting   =     84630.86118810   -92064.24814364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51874929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77202171 eV

  energy without entropy =    -1002.77202171  energy(sigma->0) =    -1002.77202171


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




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


    POTLOK:  cpu time      0.4182: real time      0.4192
    SETDIJ:  cpu time      1.7889: real time      1.7935
    TRIAL :  cpu time      1.7914: real time      1.7964
    CORREC:  cpu time      3.1306: real time      3.1389
    CHARGE:  cpu time      0.1362: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.2664: real time      7.2858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060228E-04  (-0.4390666E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1738582 magnetization      -0.0693585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.49544271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84649780
  PAW double counting   =     84630.91731359   -92064.31822056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48178868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77203231 eV

  energy without entropy =    -1002.77203231  energy(sigma->0) =    -1002.77203231


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




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


    POTLOK:  cpu time      0.4178: real time      0.4190
    SETDIJ:  cpu time      1.7993: real time      1.8037
    TRIAL :  cpu time      1.7533: real time      1.7582
    CORREC:  cpu time      3.0411: real time      3.0491
    CHARGE:  cpu time      0.1363: real time      0.1366
    --------------------------------------------
      LOOP:  cpu time      7.1484: real time      7.1678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3676789E-05  (-0.7073258E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1727124 magnetization      -0.0692806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.50146599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84614644
  PAW double counting   =     84631.00903849   -92064.41807192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46729126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77203599 eV

  energy without entropy =    -1002.77203599  energy(sigma->0) =    -1002.77203599


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




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


    POTLOK:  cpu time      0.4201: real time      0.4213
    SETDIJ:  cpu time      1.7871: real time      1.7917
    TRIAL :  cpu time      1.7073: real time      1.7118
    CORREC:  cpu time      3.1023: real time      3.1104
    CHARGE:  cpu time      0.1387: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.1564: real time      7.1756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1385319E-04  (-0.2048130E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1726831 magnetization      -0.0693166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.43345848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84095753
  PAW double counting   =     84631.29132059   -92064.68425799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54619202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77202213 eV

  energy without entropy =    -1002.77202213  energy(sigma->0) =    -1002.77202213


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




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


    POTLOK:  cpu time      0.4199: real time      0.4209
    SETDIJ:  cpu time      1.7825: real time      1.7870
    TRIAL :  cpu time      1.7561: real time      1.7609
    CORREC:  cpu time      3.3104: real time      3.3191
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.4132: real time      7.4329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049288E-04  (-0.7833066E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1726476 magnetization      -0.0693562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.43512845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84110676
  PAW double counting   =     84631.28293294   -92064.67245408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54810804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77204263 eV

  energy without entropy =    -1002.77204263  energy(sigma->0) =    -1002.77204263


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




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


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.7864: real time      1.7910
    TRIAL :  cpu time      1.7593: real time      1.7643
    CORREC:  cpu time      3.1254: real time      3.1337
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2412: real time      7.2609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7833136E-05  (-0.7828721E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1726192 magnetization      -0.0693681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.44099732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84147095
  PAW double counting   =     84631.27304860   -92064.65885844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54632251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205046 eV

  energy without entropy =    -1002.77205046  energy(sigma->0) =    -1002.77205046


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




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


    POTLOK:  cpu time      0.4182: real time      0.4194
    SETDIJ:  cpu time      1.8091: real time      1.8137
    TRIAL :  cpu time      1.7444: real time      1.7490
    CORREC:  cpu time      3.1056: real time      3.1138
    CHARGE:  cpu time      0.1359: real time      0.1364
    --------------------------------------------
      LOOP:  cpu time      7.2143: real time      7.2336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7756462E-06  (-0.1317036E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1724770 magnetization      -0.0693925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.44755628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84182976
  PAW double counting   =     84631.26852579   -92064.65241626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54204249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205123 eV

  energy without entropy =    -1002.77205123  energy(sigma->0) =    -1002.77205123


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




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


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.7816: real time      1.7861
    TRIAL :  cpu time      1.7080: real time      1.7124
    CORREC:  cpu time     12.4111: real time     12.4440
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time     16.4574: real time     16.5011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1970882E-05  (-0.3739418E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1709807 magnetization      -0.0694981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.46890123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84302757
  PAW double counting   =     84631.25422388   -92064.62982105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.53019062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205321 eV

  energy without entropy =    -1002.77205321  energy(sigma->0) =    -1002.77205321


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




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


    POTLOK:  cpu time      0.4192: real time      0.4202
    SETDIJ:  cpu time      1.8016: real time      1.8063
    TRIAL :  cpu time      1.7721: real time      1.7771
    CORREC:  cpu time      3.1884: real time      3.1968
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3211: real time      7.3407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8437011E-05  (-0.9963858E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1707798 magnetization      -0.0694026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.64279976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85286493
  PAW double counting   =     84631.15473102   -92064.44892945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.44751976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77204477 eV

  energy without entropy =    -1002.77204477  energy(sigma->0) =    -1002.77204477


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




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


    POTLOK:  cpu time      0.4462: real time      0.4475
    SETDIJ:  cpu time      1.7955: real time      1.8001
    TRIAL :  cpu time      1.7741: real time      1.7787
    CORREC:  cpu time      3.1614: real time      3.1700
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3153: real time      7.3350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9868978E-05  (-0.3456986E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1705951 magnetization      -0.0693347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.64098303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85256154
  PAW double counting   =     84631.21054333   -92064.50285986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.45092486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205464 eV

  energy without entropy =    -1002.77205464  energy(sigma->0) =    -1002.77205464


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




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


    POTLOK:  cpu time      0.4197: real time      0.4207
    SETDIJ:  cpu time      1.7736: real time      1.7782
    TRIAL :  cpu time      1.8597: real time      1.8647
    CORREC:  cpu time      3.1029: real time      3.1110
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2936: real time      7.3131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3501147E-05  (-0.7967665E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1704852 magnetization      -0.0693084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.63512706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85209689
  PAW double counting   =     84631.25901974   -92064.54886307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.45879290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205814 eV

  energy without entropy =    -1002.77205814  energy(sigma->0) =    -1002.77205814


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




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


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.9351: real time      1.9403
    CORREC:  cpu time      3.2815: real time      3.2900
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.5771: real time      7.5972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9103824E-06  (-0.1170803E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1701917 magnetization      -0.0692629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.62940858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85169987
  PAW double counting   =     84631.29020720   -92064.57874912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46541667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77205905 eV

  energy without entropy =    -1002.77205905  energy(sigma->0) =    -1002.77205905


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




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


    POTLOK:  cpu time      0.4230: real time      0.4240
    SETDIJ:  cpu time      1.7785: real time      1.7831
    TRIAL :  cpu time      1.8003: real time      1.8052
    CORREC:  cpu time      2.6746: real time      2.6813
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.8148: real time      6.8328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024862E-05  ( 0.2299551E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1699489 magnetization      -0.0692554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.61188542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85044829
  PAW double counting   =     84631.38876137   -92064.67574418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48324839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206007 eV

  energy without entropy =    -1002.77206007  energy(sigma->0) =    -1002.77206007


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




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


    POTLOK:  cpu time      0.4199: real time      0.4211
    SETDIJ:  cpu time      1.7832: real time      1.7878
    TRIAL :  cpu time      1.7460: real time      1.7505
    CORREC:  cpu time      3.1165: real time      3.1250
    CHARGE:  cpu time      0.1366: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.2028: real time      7.2225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1603970E-05  (-0.8984569E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1696926 magnetization      -0.0692932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.59621554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84927215
  PAW double counting   =     84631.48540290   -92064.77299159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.49713784
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206168 eV

  energy without entropy =    -1002.77206168  energy(sigma->0) =    -1002.77206168


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




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


    POTLOK:  cpu time      0.4187: real time      0.4197
    SETDIJ:  cpu time      1.7778: real time      1.7823
    TRIAL :  cpu time      1.7346: real time      1.7394
    CORREC:  cpu time      3.0987: real time      3.1068
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.1750: real time      7.1943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5013862E-06  (-0.7946738E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697079 magnetization      -0.0693008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.57524202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84779898
  PAW double counting   =     84631.58915072   -92064.87708285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51629526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206218 eV

  energy without entropy =    -1002.77206218  energy(sigma->0) =    -1002.77206218


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




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


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.7779: real time      1.7825
    TRIAL :  cpu time      1.8355: real time      1.8405
    CORREC:  cpu time      3.1645: real time      3.1729
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3522: real time      7.3720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8512870E-06  (-0.4755104E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697550 magnetization      -0.0693207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.57565467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84785212
  PAW double counting   =     84631.58089395   -92064.86834363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51641905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206303 eV

  energy without entropy =    -1002.77206303  energy(sigma->0) =    -1002.77206303


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




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


    POTLOK:  cpu time      0.4355: real time      0.4367
    SETDIJ:  cpu time      1.7850: real time      1.7894
    TRIAL :  cpu time      1.7271: real time      1.7319
    CORREC:  cpu time      3.1434: real time      3.1516
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2291: real time      7.2483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4374451E-06  (-0.1449957E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697776 magnetization      -0.0693283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.57885926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84809478
  PAW double counting   =     84631.55795833   -92064.84441674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51444882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206347 eV

  energy without entropy =    -1002.77206347  energy(sigma->0) =    -1002.77206347


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




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


    POTLOK:  cpu time      0.4209: real time      0.4221
    SETDIJ:  cpu time      1.7649: real time      1.7694
    TRIAL :  cpu time      1.7132: real time      1.7177
    CORREC:  cpu time      3.0666: real time      3.0747
    CHARGE:  cpu time      0.1364: real time      0.1369
    --------------------------------------------
      LOOP:  cpu time      7.1028: real time      7.1220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9742507E-07  (-0.2475698E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697663 magnetization      -0.0693249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.58197066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84828852
  PAW double counting   =     84631.54687408   -92064.83294473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51191902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206357 eV

  energy without entropy =    -1002.77206357  energy(sigma->0) =    -1002.77206357


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




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


    POTLOK:  cpu time      0.4250: real time      0.4260
    SETDIJ:  cpu time      1.7858: real time      1.7903
    TRIAL :  cpu time      1.7108: real time      1.7156
    CORREC:  cpu time      3.0457: real time      3.0537
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.1113: real time      7.1303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2184825E-06  (-0.1694487E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697463 magnetization      -0.0693194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.58525532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84851806
  PAW double counting   =     84631.53513127   -92064.81908543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51098062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206378 eV

  energy without entropy =    -1002.77206378  energy(sigma->0) =    -1002.77206378


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




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


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.7700: real time      1.7746
    TRIAL :  cpu time      1.7442: real time      1.7489
    CORREC:  cpu time      2.6807: real time      2.6873
    CHARGE:  cpu time      0.1439: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      6.7829: real time      6.8010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1693697E-06  ( 0.2037905E-05)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1697044 magnetization      -0.0693126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.59076687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84887189
  PAW double counting   =     84631.52182049   -92064.80313906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50845865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206395 eV

  energy without entropy =    -1002.77206395  energy(sigma->0) =    -1002.77206395


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




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


    POTLOK:  cpu time      0.4926: real time      0.4938
    SETDIJ:  cpu time      1.8426: real time      1.8473
    TRIAL :  cpu time      1.7966: real time      1.8015
    CORREC:  cpu time      2.5866: real time      2.5930
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      6.8667: real time      6.8844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4717149E-06  ( 0.3959432E-06)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1696511 magnetization      -0.0693101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.59775730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84931822
  PAW double counting   =     84631.50788047   -92064.78546705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50564701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206443 eV

  energy without entropy =    -1002.77206443  energy(sigma->0) =    -1002.77206443


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




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


    POTLOK:  cpu time      0.4872: real time      0.4885
    SETDIJ:  cpu time      1.7757: real time      1.7803
    TRIAL :  cpu time      1.7357: real time      1.7402
    CORREC:  cpu time      2.5692: real time      2.5759
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      6.7113: real time      6.7292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6142218E-06  ( 0.5830132E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1695982 magnetization      -0.0693113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60359847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84968059
  PAW double counting   =     84631.50129520   -92064.77556727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50348333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206504 eV

  energy without entropy =    -1002.77206504  energy(sigma->0) =    -1002.77206504


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




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


    POTLOK:  cpu time      0.4995: real time      0.5009
    SETDIJ:  cpu time      1.8032: real time      1.8077
    TRIAL :  cpu time      1.7096: real time      1.7143
    CORREC:  cpu time      2.5999: real time      2.6066
    CHARGE:  cpu time      0.1401: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      6.7535: real time      6.7714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5887268E-06  ( 0.3130253E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1695743 magnetization      -0.0693094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60820660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84994201
  PAW double counting   =     84631.50273948   -92064.77477089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50137788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206563 eV

  energy without entropy =    -1002.77206563  energy(sigma->0) =    -1002.77206563


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




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


    POTLOK:  cpu time      0.4204: real time      0.4214
    SETDIJ:  cpu time      1.7769: real time      1.7815
    TRIAL :  cpu time      1.7519: real time      1.7567
    CORREC:  cpu time      2.6048: real time      2.6113
    CHARGE:  cpu time      0.1633: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      6.7182: real time      6.7360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3195746E-06  ( 0.1331339E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1695627 magnetization      -0.0693079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60720997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84989067
  PAW double counting   =     84631.50666351   -92064.77790442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50311399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206595 eV

  energy without entropy =    -1002.77206595  energy(sigma->0) =    -1002.77206595


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




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


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8383: real time      1.8430
    TRIAL :  cpu time      1.7878: real time      1.7927
    CORREC:  cpu time      2.5982: real time      2.6047
    CHARGE:  cpu time      0.1364: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      6.8065: real time      6.8243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2705783E-06  ( 0.4621104E-08)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1695252 magnetization      -0.0693088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60958102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84996790
  PAW double counting   =     84631.51615494   -92064.78820806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50000823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206622 eV

  energy without entropy =    -1002.77206622  energy(sigma->0) =    -1002.77206622


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




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


    POTLOK:  cpu time      0.4211: real time      0.4223
    SETDIJ:  cpu time      1.7781: real time      1.7826
    TRIAL :  cpu time      1.7904: real time      1.7951
    CORREC:  cpu time      2.6669: real time      2.6739
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      6.7944: real time      6.8124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2928718E-06  ( 0.3125158E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1695231 magnetization      -0.0693117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60494053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84977796
  PAW double counting   =     84631.51368273   -92064.78309115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50710377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206651 eV

  energy without entropy =    -1002.77206651  energy(sigma->0) =    -1002.77206651


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




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


    POTLOK:  cpu time      0.4366: real time      0.4379
    SETDIJ:  cpu time      1.7761: real time      1.7806
    TRIAL :  cpu time      1.8054: real time      1.8102
    CORREC:  cpu time      2.6065: real time      2.6135
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7626: real time      6.7809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2263259E-06  ( 0.5163036E-08)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694931 magnetization      -0.0693120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.61013812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84996578
  PAW double counting   =     84631.52650407   -92064.79779445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50021226
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206674 eV

  energy without entropy =    -1002.77206674  energy(sigma->0) =    -1002.77206674


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




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


    POTLOK:  cpu time      0.4320: real time      0.4332
    SETDIJ:  cpu time      1.7992: real time      1.8037
    TRIAL :  cpu time      1.7349: real time      1.7397
    CORREC:  cpu time      2.6650: real time      2.6721
    CHARGE:  cpu time      0.1656: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      6.7973: real time      6.8190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2248562E-06  ( 0.7294176E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694868 magnetization      -0.0693128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60682102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84983230
  PAW double counting   =     84631.52412930   -92064.79327963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50553617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206696 eV

  energy without entropy =    -1002.77206696  energy(sigma->0) =    -1002.77206696


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.7886: real time      1.7931
    TRIAL :  cpu time      1.7629: real time      1.7677
    CORREC:  cpu time      2.7437: real time      2.7508
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      6.8976: real time      6.9160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046137E-06  ( 0.1271702E-07)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694654 magnetization      -0.0693142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.61055039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84997412
  PAW double counting   =     84631.53168062   -92064.80171844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50106123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206707 eV

  energy without entropy =    -1002.77206707  energy(sigma->0) =    -1002.77206707


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




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


    POTLOK:  cpu time      0.4510: real time      0.4520
    SETDIJ:  cpu time      1.7740: real time      1.7786
    TRIAL :  cpu time      1.7262: real time      1.7310
    CORREC:  cpu time      3.1853: real time      3.1936
    EDDIAG:  cpu time      0.4908: real time      0.4920
    CHARGE:  cpu time      0.1453: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.7734: real time      7.7942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9399082E-07  (-0.4821845E-08)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694663 magnetization      -0.0693145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01886855
  Ewald energy   TEWEN  =     -6007.53610191
  -Hartree energ DENC   =    -63676.60908106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84991797
  PAW double counting   =     84631.53089787   -92064.79962024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50378995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77206716 eV

  energy without entropy =    -1002.77206716  energy(sigma->0) =    -1002.77206716


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


  average scaling for gradient   0.0918


 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 -86.7960       2 -54.9110       3 -51.8154       4 -55.2403       5 -55.1963
       6 -50.7741       7 -50.6291       8 -52.0960       9 -50.2658      10-103.6938
      11-105.1987      12-103.9177      13-104.8443      14-105.3843      15-103.9565
      16-105.2390      17-106.3235      18-105.7977      19-105.4175      20-105.5146
      21-105.3566      22-104.2885      23-105.5195      24 -85.3489      25 -85.5032
      26 -86.4123      27 -85.3126      28 -85.3656      29 -85.7619      30 -85.3054
      31 -83.8028      32 -87.3317      33 -85.5703      34 -84.4462      35 -85.3177
      36 -85.5276      37 -86.2924      38-126.0582      39-122.9850      40-125.6067
      41-126.6251      42-127.8876      43-125.5955      44-125.4483      45-124.9844
      46-122.3060      47-123.3866      48-127.4006      49-125.3472      50-125.6608
      51-125.5723      52-125.3976      53-124.8926      54-124.2561      55-123.0765
      56-123.3088      57-122.5639      58-125.3964      59-126.5907      60-127.3408
      61-125.4288      62-125.5866      63-125.3637      64-124.2548      65-125.3983
      66-125.1041      67-125.1256      68-125.4448      69-122.5465      70-125.5976
      71-127.8148      72-122.5158      73-126.2636      74-123.6508      75-123.1593
      76-125.0066      77-127.6656      78-126.8323      79-126.7939      80-122.8151
      81-126.9637      82-124.3272      83-122.5667      84-126.0049      85-123.6220
      86-125.4377      87-125.9535      88-125.4541      89-125.5254      90-124.0226
      91-125.5809      92-123.6944      93-123.1166      94-126.7804      95-127.1905
      96-125.4676      97-125.3585      98-123.9773      99-124.9531     100-126.1284
     101-125.0604     102-126.9590     103-126.8021     104-127.0885     105-122.2963
     106-123.9177     107-125.6432     108-124.7007     109-123.3249
 
 
 
 E-fermi :   0.2512     XC(G=0):  -6.7208     alpha+bet : -6.1683

 Fermi energy:         0.2512385353

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1930      1.00000
      2    -141.1526      1.00000
      3    -140.8631      1.00000
      4    -138.0318      1.00000
      5    -137.7379      1.00000
      6    -136.7084      1.00000
      7    -136.5553      1.00000
      8    -136.1957      1.00000
      9    -114.0322      1.00000
     10    -107.1493      1.00000
     11    -106.6235      1.00000
     12    -106.3441      1.00000
     13    -106.3405      1.00000
     14    -106.2398      1.00000
     15    -106.2092      1.00000
     16    -106.1776      1.00000
     17    -106.0617      1.00000
     18    -106.0218      1.00000
     19    -105.6666      1.00000
     20    -105.1100      1.00000
     21    -104.7787      1.00000
     22    -104.7451      1.00000
     23    -104.5169      1.00000
     24     -95.4385      1.00000
     25     -95.4091      1.00000
     26     -95.3979      1.00000
     27     -95.3888      1.00000
     28     -95.3763      1.00000
     29     -95.3441      1.00000
     30     -95.1137      1.00000
     31     -95.0763      1.00000
     32     -95.0606      1.00000
     33     -92.3241      1.00000
     34     -92.2151      1.00000
     35     -92.2012      1.00000
     36     -92.0314      1.00000
     37     -91.9211      1.00000
     38     -91.9030      1.00000
     39     -90.9341      1.00000
     40     -90.9247      1.00000
     41     -90.9108      1.00000
     42     -90.8021      1.00000
     43     -90.7684      1.00000
     44     -90.7395      1.00000
     45     -90.4222      1.00000
     46     -90.4114      1.00000
     47     -90.3999      1.00000
     48     -69.9889      1.00000
     49     -69.9635      1.00000
     50     -69.9376      1.00000
     51     -66.9187      1.00000
     52     -66.8710      1.00000
     53     -66.8420      1.00000
     54     -66.3757      1.00000
     55     -66.3618      1.00000
     56     -66.3166      1.00000
     57     -66.1146      1.00000
     58     -66.1006      1.00000
     59     -66.0849      1.00000
     60     -66.0670      1.00000
     61     -66.0280      1.00000
     62     -66.0209      1.00000
     63     -66.0018      1.00000
     64     -65.9788      1.00000
     65     -65.9613      1.00000
     66     -65.9515      1.00000
     67     -65.9411      1.00000
     68     -65.9277      1.00000
     69     -65.9238      1.00000
     70     -65.8996      1.00000
     71     -65.8482      1.00000
     72     -65.8421      1.00000
     73     -65.7881      1.00000
     74     -65.7867      1.00000
     75     -65.7660      1.00000
     76     -65.7408      1.00000
     77     -65.6931      1.00000
     78     -65.4200      1.00000
     79     -65.3949      1.00000
     80     -65.3705      1.00000
     81     -64.8903      1.00000
     82     -64.8485      1.00000
     83     -64.7755      1.00000
     84     -64.5567      1.00000
     85     -64.5240      1.00000
     86     -64.5057      1.00000
     87     -64.4756      1.00000
     88     -64.4580      1.00000
     89     -64.4156      1.00000
     90     -64.2824      1.00000
     91     -64.2520      1.00000
     92     -64.2003      1.00000
     93     -26.6817      1.00000
     94     -25.8853      1.00000
     95     -25.8652      1.00000
     96     -25.3646      1.00000
     97     -25.1268      1.00000
     98     -25.0628      1.00000
     99     -25.0183      1.00000
    100     -24.8143      1.00000
    101     -24.7427      1.00000
    102     -24.7295      1.00000
    103     -24.5950      1.00000
    104     -24.5853      1.00000
    105     -24.4500      1.00000
    106     -24.1741      1.00000
    107     -23.9928      1.00000
    108     -23.8855      1.00000
    109     -23.7718      1.00000
    110     -23.4645      1.00000
    111     -23.2734      1.00000
    112     -23.2069      1.00000
    113     -23.1503      1.00000
    114     -23.1309      1.00000
    115     -23.0663      1.00000
    116     -23.0229      1.00000
    117     -23.0127      1.00000
    118     -22.9664      1.00000
    119     -22.8477      1.00000
    120     -22.8149      1.00000
    121     -22.7714      1.00000
    122     -22.7002      1.00000
    123     -22.5669      1.00000
    124     -22.4275      1.00000
    125     -22.3298      1.00000
    126     -22.2665      1.00000
    127     -22.2206      1.00000
    128     -22.1800      1.00000
    129     -22.1322      1.00000
    130     -22.1045      1.00000
    131     -22.0916      1.00000
    132     -22.0824      1.00000
    133     -22.0410      1.00000
    134     -21.9820      1.00000
    135     -21.9752      1.00000
    136     -21.9471      1.00000
    137     -21.8895      1.00000
    138     -21.7894      1.00000
    139     -21.7610      1.00000
    140     -21.7354      1.00000
    141     -21.5222      1.00000
    142     -21.3203      1.00000
    143     -21.1711      1.00000
    144     -20.8541      1.00000
    145     -20.8072      1.00000
    146     -20.7551      1.00000
    147     -20.6681      1.00000
    148     -20.6259      1.00000
    149     -20.3948      1.00000
    150     -20.3444      1.00000
    151     -19.9609      1.00000
    152     -19.8884      1.00000
    153     -19.8709      1.00000
    154     -19.7836      1.00000
    155     -19.5365      1.00000
    156     -19.3178      1.00000
    157     -19.3052      1.00000
    158     -19.1193      1.00000
    159     -18.9828      1.00000
    160     -18.8732      1.00000
    161     -18.8193      1.00000
    162     -18.7885      1.00000
    163     -18.5739      1.00000
    164     -18.3852      1.00000
    165     -15.1702      1.00000
    166     -14.3542      1.00000
    167     -14.1211      1.00000
    168     -13.9120      1.00000
    169     -13.4057      1.00000
    170     -12.9340      1.00000
    171     -12.8025      1.00000
    172     -12.6272      1.00000
    173     -12.4501      1.00000
    174     -12.3186      1.00000
    175     -12.1379      1.00000
    176     -11.9791      1.00000
    177     -11.6359      1.00000
    178     -11.6335      1.00000
    179     -11.4831      1.00000
    180     -11.3692      1.00000
    181     -10.9898      1.00000
    182     -10.8310      1.00000
    183     -10.7210      1.00000
    184     -10.6738      1.00000
    185     -10.4905      1.00000
    186     -10.4311      1.00000
    187     -10.3487      1.00000
    188     -10.2472      1.00000
    189     -10.1328      1.00000
    190     -10.0957      1.00000
    191     -10.0112      1.00000
    192      -9.8691      1.00000
    193      -9.7894      1.00000
    194      -9.6734      1.00000
    195      -9.5825      1.00000
    196      -9.5033      1.00000
    197      -9.3907      1.00000
    198      -9.3422      1.00000
    199      -9.2745      1.00000
    200      -9.1403      1.00000
    201      -9.0410      1.00000
    202      -9.0181      1.00000
    203      -8.9947      1.00000
    204      -8.9244      1.00000
    205      -8.9066      1.00000
    206      -8.8857      1.00000
    207      -8.8496      1.00000
    208      -8.7900      1.00000
    209      -8.6838      1.00000
    210      -8.6286      1.00000
    211      -8.5654      1.00000
    212      -8.5496      1.00000
    213      -8.5233      1.00000
    214      -8.3700      1.00000
    215      -8.3581      1.00000
    216      -8.2933      1.00000
    217      -8.1049      1.00000
    218      -8.0455      1.00000
    219      -7.9548      1.00000
    220      -7.8764      1.00000
    221      -7.8504      1.00000
    222      -7.7739      1.00000
    223      -7.7226      1.00000
    224      -7.6888      1.00000
    225      -7.6617      1.00000
    226      -7.6007      1.00000
    227      -7.5641      1.00000
    228      -7.5257      1.00000
    229      -7.4628      1.00000
    230      -7.4220      1.00000
    231      -7.4107      1.00000
    232      -7.3474      1.00000
    233      -7.3390      1.00000
    234      -7.2865      1.00000
    235      -7.1826      1.00000
    236      -7.1037      1.00000
    237      -7.0052      1.00000
    238      -6.8788      1.00000
    239      -6.8597      1.00000
    240      -6.8191      1.00000
    241      -6.7409      1.00000
    242      -6.6954      1.00000
    243      -6.6376      1.00000
    244      -6.5884      1.00000
    245      -6.5419      1.00000
    246      -6.5067      1.00000
    247      -6.4718      1.00000
    248      -6.4068      1.00000
    249      -6.3866      1.00000
    250      -6.3639      1.00000
    251      -6.2748      1.00000
    252      -6.2471      1.00000
    253      -6.2330      1.00000
    254      -6.1946      1.00000
    255      -6.1543      1.00000
    256      -6.1374      1.00000
    257      -6.1016      1.00000
    258      -6.0760      1.00000
    259      -6.0225      1.00000
    260      -6.0040      1.00000
    261      -5.9952      1.00000
    262      -5.9679      1.00000
    263      -5.9478      1.00000
    264      -5.9291      1.00000
    265      -5.8866      1.00000
    266      -5.8657      1.00000
    267      -5.8466      1.00000
    268      -5.8333      1.00000
    269      -5.7941      1.00000
    270      -5.7754      1.00000
    271      -5.7595      1.00000
    272      -5.7172      1.00000
    273      -5.6842      1.00000
    274      -5.6567      1.00000
    275      -5.6367      1.00000
    276      -5.6027      1.00000
    277      -5.5894      1.00000
    278      -5.5696      1.00000
    279      -5.5400      1.00000
    280      -5.5116      1.00000
    281      -5.4783      1.00000
    282      -5.4540      1.00000
    283      -5.4338      1.00000
    284      -5.4136      1.00000
    285      -5.3871      1.00000
    286      -5.3713      1.00000
    287      -5.3606      1.00000
    288      -5.3412      1.00000
    289      -5.3233      1.00000
    290      -5.2829      1.00000
    291      -5.2706      1.00000
    292      -5.2370      1.00000
    293      -5.1783      1.00000
    294      -5.1348      1.00000
    295      -5.1198      1.00000
    296      -5.0934      1.00000
    297      -5.0440      1.00000
    298      -4.9904      1.00000
    299      -4.9744      1.00000
    300      -4.9118      1.00000
    301      -4.8545      1.00000
    302      -4.8387      1.00000
    303      -4.8075      1.00000
    304      -4.7257      1.00000
    305      -4.7103      1.00000
    306      -4.6627      1.00000
    307      -4.6406      1.00000
    308      -4.5393      1.00000
    309      -4.5208      1.00000
    310      -4.4985      1.00000
    311      -4.4542      1.00000
    312      -4.4261      1.00000
    313      -4.3882      1.00000
    314      -4.3716      1.00000
    315      -4.3461      1.00000
    316      -4.3042      1.00000
    317      -4.2794      1.00000
    318      -4.2450      1.00000
    319      -4.2413      1.00000
    320      -4.1813      1.00000
    321      -4.1631      1.00000
    322      -4.1292      1.00000
    323      -4.0896      1.00000
    324      -4.0657      1.00000
    325      -4.0418      1.00000
    326      -3.9782      1.00000
    327      -3.9354      1.00000
    328      -3.9301      1.00000
    329      -3.8961      1.00000
    330      -3.8724      1.00000
    331      -3.8557      1.00000
    332      -3.8274      1.00000
    333      -3.8241      1.00000
    334      -3.8089      1.00000
    335      -3.7654      1.00000
    336      -3.7330      1.00000
    337      -3.7013      1.00000
    338      -3.6842      1.00000
    339      -3.6375      1.00000
    340      -3.6286      1.00000
    341      -3.6011      1.00000
    342      -3.5774      1.00000
    343      -3.5080      1.00000
    344      -3.4802      1.00000
    345      -3.4185      1.00000
    346      -3.3461      1.00000
    347      -3.3297      1.00000
    348      -3.2911      1.00000
    349      -3.2268      1.00000
    350      -3.1571      1.00000
    351      -3.1521      1.00000
    352      -3.0907      1.00000
    353      -3.0799      1.00000
    354      -2.9949      1.00000
    355      -2.9227      1.00000
    356      -2.9121      1.00000
    357      -2.8654      1.00000
    358      -2.7979      1.00000
    359      -2.7727      1.00000
    360      -2.7584      1.00000
    361      -2.7150      1.00000
    362      -2.6774      1.00000
    363      -2.5678      1.00000
    364      -2.4946      1.00000
    365      -2.4711      1.00000
    366      -2.4351      1.00000
    367      -2.3768      1.00000
    368      -2.3320      1.00000
    369      -2.3081      1.00000
    370      -2.2065      1.00000
    371      -2.1396      1.00000
    372      -1.8765      1.00000
    373      -1.8171      1.00000
    374      -1.7834      1.00000
    375      -1.6514      1.00000
    376      -1.6287      1.00000
    377      -1.4815      1.00000
    378      -1.4359      1.00000
    379      -1.2975      1.00000
    380      -1.0205      1.00000
    381      -0.8140      1.00000
    382      -0.7877      1.00000
    383      -0.7568      1.00000
    384      -0.7534      1.00000
    385      -0.7394      1.00000
    386      -0.4563      1.00000
    387       3.1432      0.00000
    388       3.7119      0.00000
    389       3.8313      0.00000
    390       3.9209      0.00000
    391       4.3062      0.00000
    392       4.5284      0.00000
    393       4.6353      0.00000
    394       4.7770      0.00000
    395       4.8482      0.00000
    396       4.9038      0.00000
    397       4.9456      0.00000
    398       5.0513      0.00000
    399       5.1923      0.00000
    400       5.2329      0.00000
    401       5.4559      0.00000
    402       5.4901      0.00000
    403       5.5002      0.00000
    404       5.5649      0.00000
    405       5.6628      0.00000
    406       5.7106      0.00000
    407       5.7585      0.00000
    408       5.7718      0.00000
    409       5.9131      0.00000
    410       5.9566      0.00000
    411       5.9613      0.00000
    412       6.0104      0.00000
    413       6.0405      0.00000
    414       6.0985      0.00000
    415       6.1231      0.00000
    416       6.1953      0.00000
    417       6.2066      0.00000
    418       6.2759      0.00000
    419       6.3181      0.00000
    420       6.3719      0.00000
    421       6.4092      0.00000
    422       6.4590      0.00000
    423       6.5021      0.00000
    424       6.5338      0.00000
    425       6.5831      0.00000
    426       6.6156      0.00000
    427       6.6860      0.00000
    428       6.7052      0.00000
    429       6.7776      0.00000
    430       6.8337      0.00000
    431       6.8919      0.00000
    432       6.9346      0.00000
    433       6.9517      0.00000
    434       6.9880      0.00000
    435       6.9970      0.00000
    436       7.0880      0.00000
    437       7.1002      0.00000
    438       7.1531      0.00000
    439       7.1873      0.00000
    440       7.2443      0.00000
    441       7.2691      0.00000
    442       7.2944      0.00000
    443       7.3410      0.00000
    444       7.3708      0.00000
    445       7.3913      0.00000
    446       7.4305      0.00000
    447       7.4348      0.00000
    448       7.4709      0.00000
    449       7.4897      0.00000
    450       7.5286      0.00000
    451       7.5491      0.00000
    452       7.5793      0.00000
    453       7.5827      0.00000
    454       7.6195      0.00000
    455       7.6663      0.00000
    456       7.7044      0.00000
    457       7.7504      0.00000
    458       7.7655      0.00000
    459       7.7741      0.00000
    460       7.8060      0.00000
    461       7.8279      0.00000
    462       7.8701      0.00000
    463       7.8971      0.00000
    464       7.9289      0.00000
    465       7.9512      0.00000
    466       7.9917      0.00000
    467       8.0131      0.00000
    468       8.0323      0.00000
    469       8.0932      0.00000
    470       8.1251      0.00000
    471       8.1569      0.00000
    472       8.1649      0.00000
    473       8.2137      0.00000
    474       8.2236      0.00000
    475       8.2401      0.00000
    476       8.2847      0.00000
    477       8.3122      0.00000
    478       8.3458      0.00000
    479       8.3663      0.00000
    480       8.4020      0.00000
    481       8.4190      0.00000
    482       8.4443      0.00000
    483       8.4848      0.00000
    484       8.5395      0.00000
    485       8.5893      0.00000
    486       8.6192      0.00000
    487       8.6355      0.00000
    488       8.6845      0.00000
    489       8.6996      0.00000
    490       8.7390      0.00000
    491       8.7558      0.00000
    492       8.7705      0.00000
    493       8.8009      0.00000
    494       8.8694      0.00000
    495       8.8962      0.00000
    496       8.9087      0.00000
    497       8.9495      0.00000
    498       9.0004      0.00000
    499       9.0133      0.00000
    500       9.0851      0.00000
    501       9.0995      0.00000
    502       9.1281      0.00000
    503       9.1452      0.00000
    504       9.1826      0.00000
    505       9.2097      0.00000
    506       9.2449      0.00000
    507       9.2663      0.00000
    508       9.2946      0.00000
    509       9.3510      0.00000
    510       9.4387      0.00000
    511       9.4590      0.00000
    512       9.4642      0.00000
    513       9.4844      0.00000
    514       9.5028      0.00000
    515       9.5183      0.00000
    516       9.6010      0.00000
    517       9.6302      0.00000
    518       9.6708      0.00000
    519       9.7404      0.00000
    520       9.7794      0.00000
 Fermi energy:         0.2512385353

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1932      1.00000
      2    -141.1523      1.00000
      3    -140.8631      1.00000
      4    -138.0318      1.00000
      5    -137.7379      1.00000
      6    -136.7085      1.00000
      7    -136.5553      1.00000
      8    -136.1957      1.00000
      9    -114.1175      1.00000
     10    -107.1492      1.00000
     11    -106.6235      1.00000
     12    -106.3441      1.00000
     13    -106.3405      1.00000
     14    -106.2398      1.00000
     15    -106.2092      1.00000
     16    -106.1776      1.00000
     17    -106.0617      1.00000
     18    -106.0217      1.00000
     19    -105.6666      1.00000
     20    -105.1100      1.00000
     21    -104.7787      1.00000
     22    -104.7451      1.00000
     23    -104.5169      1.00000
     24     -95.4386      1.00000
     25     -95.4092      1.00000
     26     -95.3980      1.00000
     27     -95.3888      1.00000
     28     -95.3767      1.00000
     29     -95.3443      1.00000
     30     -95.1137      1.00000
     31     -95.0763      1.00000
     32     -95.0606      1.00000
     33     -92.3242      1.00000
     34     -92.2150      1.00000
     35     -92.2012      1.00000
     36     -92.0314      1.00000
     37     -91.9211      1.00000
     38     -91.9030      1.00000
     39     -90.9340      1.00000
     40     -90.9247      1.00000
     41     -90.9108      1.00000
     42     -90.8020      1.00000
     43     -90.7684      1.00000
     44     -90.7395      1.00000
     45     -90.4222      1.00000
     46     -90.4114      1.00000
     47     -90.3999      1.00000
     48     -70.0348      1.00000
     49     -70.0280      1.00000
     50     -70.0129      1.00000
     51     -66.9186      1.00000
     52     -66.8707      1.00000
     53     -66.8420      1.00000
     54     -66.3757      1.00000
     55     -66.3618      1.00000
     56     -66.3166      1.00000
     57     -66.1146      1.00000
     58     -66.1006      1.00000
     59     -66.0849      1.00000
     60     -66.0670      1.00000
     61     -66.0280      1.00000
     62     -66.0208      1.00000
     63     -66.0018      1.00000
     64     -65.9787      1.00000
     65     -65.9613      1.00000
     66     -65.9514      1.00000
     67     -65.9410      1.00000
     68     -65.9277      1.00000
     69     -65.9237      1.00000
     70     -65.8996      1.00000
     71     -65.8482      1.00000
     72     -65.8421      1.00000
     73     -65.7880      1.00000
     74     -65.7867      1.00000
     75     -65.7660      1.00000
     76     -65.7408      1.00000
     77     -65.6930      1.00000
     78     -65.4200      1.00000
     79     -65.3949      1.00000
     80     -65.3705      1.00000
     81     -64.8903      1.00000
     82     -64.8485      1.00000
     83     -64.7755      1.00000
     84     -64.5566      1.00000
     85     -64.5240      1.00000
     86     -64.5057      1.00000
     87     -64.4756      1.00000
     88     -64.4580      1.00000
     89     -64.4156      1.00000
     90     -64.2824      1.00000
     91     -64.2520      1.00000
     92     -64.2002      1.00000
     93     -26.6747      1.00000
     94     -25.8851      1.00000
     95     -25.8563      1.00000
     96     -25.3580      1.00000
     97     -25.1247      1.00000
     98     -25.0602      1.00000
     99     -25.0163      1.00000
    100     -24.8142      1.00000
    101     -24.7415      1.00000
    102     -24.7291      1.00000
    103     -24.5949      1.00000
    104     -24.5800      1.00000
    105     -24.4462      1.00000
    106     -24.1740      1.00000
    107     -23.9781      1.00000
    108     -23.8652      1.00000
    109     -23.7631      1.00000
    110     -23.4557      1.00000
    111     -23.2658      1.00000
    112     -23.2063      1.00000
    113     -23.1495      1.00000
    114     -23.1304      1.00000
    115     -23.0631      1.00000
    116     -23.0207      1.00000
    117     -23.0118      1.00000
    118     -22.9662      1.00000
    119     -22.8462      1.00000
    120     -22.8133      1.00000
    121     -22.7708      1.00000
    122     -22.7002      1.00000
    123     -22.5585      1.00000
    124     -22.4247      1.00000
    125     -22.3297      1.00000
    126     -22.2655      1.00000
    127     -22.2203      1.00000
    128     -22.1794      1.00000
    129     -22.1322      1.00000
    130     -22.1037      1.00000
    131     -22.0911      1.00000
    132     -22.0824      1.00000
    133     -22.0408      1.00000
    134     -21.9820      1.00000
    135     -21.9752      1.00000
    136     -21.9470      1.00000
    137     -21.8893      1.00000
    138     -21.7894      1.00000
    139     -21.7610      1.00000
    140     -21.7353      1.00000
    141     -21.5126      1.00000
    142     -21.3191      1.00000
    143     -21.1706      1.00000
    144     -20.8540      1.00000
    145     -20.8072      1.00000
    146     -20.7551      1.00000
    147     -20.6681      1.00000
    148     -20.6259      1.00000
    149     -20.3947      1.00000
    150     -20.3444      1.00000
    151     -19.9608      1.00000
    152     -19.8884      1.00000
    153     -19.8709      1.00000
    154     -19.7836      1.00000
    155     -19.5365      1.00000
    156     -19.3176      1.00000
    157     -19.3052      1.00000
    158     -19.1193      1.00000
    159     -18.9828      1.00000
    160     -18.8732      1.00000
    161     -18.8193      1.00000
    162     -18.7885      1.00000
    163     -18.5739      1.00000
    164     -18.3852      1.00000
    165     -15.1659      1.00000
    166     -14.3541      1.00000
    167     -14.1170      1.00000
    168     -13.9073      1.00000
    169     -13.4029      1.00000
    170     -12.9294      1.00000
    171     -12.8023      1.00000
    172     -12.6250      1.00000
    173     -12.4478      1.00000
    174     -12.3176      1.00000
    175     -12.1377      1.00000
    176     -11.9761      1.00000
    177     -11.6292      1.00000
    178     -11.6254      1.00000
    179     -11.4817      1.00000
    180     -11.3661      1.00000
    181     -10.9844      1.00000
    182     -10.8290      1.00000
    183     -10.7189      1.00000
    184     -10.6688      1.00000
    185     -10.4888      1.00000
    186     -10.4297      1.00000
    187     -10.3474      1.00000
    188     -10.2445      1.00000
    189     -10.1316      1.00000
    190     -10.0947      1.00000
    191     -10.0102      1.00000
    192      -9.8673      1.00000
    193      -9.7878      1.00000
    194      -9.6723      1.00000
    195      -9.5810      1.00000
    196      -9.5027      1.00000
    197      -9.3888      1.00000
    198      -9.3407      1.00000
    199      -9.2729      1.00000
    200      -9.1378      1.00000
    201      -9.0390      1.00000
    202      -9.0160      1.00000
    203      -8.9932      1.00000
    204      -8.9215      1.00000
    205      -8.9058      1.00000
    206      -8.8823      1.00000
    207      -8.8470      1.00000
    208      -8.7890      1.00000
    209      -8.6831      1.00000
    210      -8.6257      1.00000
    211      -8.5639      1.00000
    212      -8.5488      1.00000
    213      -8.5212      1.00000
    214      -8.3666      1.00000
    215      -8.3548      1.00000
    216      -8.2888      1.00000
    217      -8.0948      1.00000
    218      -8.0392      1.00000
    219      -7.9536      1.00000
    220      -7.8744      1.00000
    221      -7.8486      1.00000
    222      -7.7549      1.00000
    223      -7.7167      1.00000
    224      -7.6838      1.00000
    225      -7.6562      1.00000
    226      -7.5963      1.00000
    227      -7.5605      1.00000
    228      -7.5225      1.00000
    229      -7.4571      1.00000
    230      -7.4144      1.00000
    231      -7.4094      1.00000
    232      -7.3457      1.00000
    233      -7.3380      1.00000
    234      -7.2859      1.00000
    235      -7.1737      1.00000
    236      -7.1013      1.00000
    237      -7.0009      1.00000
    238      -6.8766      1.00000
    239      -6.8580      1.00000
    240      -6.8141      1.00000
    241      -6.7373      1.00000
    242      -6.6930      1.00000
    243      -6.6360      1.00000
    244      -6.5854      1.00000
    245      -6.5398      1.00000
    246      -6.5044      1.00000
    247      -6.4695      1.00000
    248      -6.4050      1.00000
    249      -6.3797      1.00000
    250      -6.3622      1.00000
    251      -6.2732      1.00000
    252      -6.2432      1.00000
    253      -6.2315      1.00000
    254      -6.1942      1.00000
    255      -6.1496      1.00000
    256      -6.1353      1.00000
    257      -6.0984      1.00000
    258      -6.0718      1.00000
    259      -6.0206      1.00000
    260      -6.0018      1.00000
    261      -5.9922      1.00000
    262      -5.9650      1.00000
    263      -5.9426      1.00000
    264      -5.9254      1.00000
    265      -5.8696      1.00000
    266      -5.8613      1.00000
    267      -5.8456      1.00000
    268      -5.8289      1.00000
    269      -5.7905      1.00000
    270      -5.7744      1.00000
    271      -5.7580      1.00000
    272      -5.7107      1.00000
    273      -5.6815      1.00000
    274      -5.6547      1.00000
    275      -5.6224      1.00000
    276      -5.6018      1.00000
    277      -5.5854      1.00000
    278      -5.5688      1.00000
    279      -5.5388      1.00000
    280      -5.5102      1.00000
    281      -5.4762      1.00000
    282      -5.4529      1.00000
    283      -5.4330      1.00000
    284      -5.4117      1.00000
    285      -5.3847      1.00000
    286      -5.3695      1.00000
    287      -5.3594      1.00000
    288      -5.3393      1.00000
    289      -5.3219      1.00000
    290      -5.2808      1.00000
    291      -5.2685      1.00000
    292      -5.2362      1.00000
    293      -5.1757      1.00000
    294      -5.1333      1.00000
    295      -5.1147      1.00000
    296      -5.0888      1.00000
    297      -5.0402      1.00000
    298      -4.9899      1.00000
    299      -4.9716      1.00000
    300      -4.9086      1.00000
    301      -4.8511      1.00000
    302      -4.8377      1.00000
    303      -4.8007      1.00000
    304      -4.7199      1.00000
    305      -4.7060      1.00000
    306      -4.6614      1.00000
    307      -4.6383      1.00000
    308      -4.5386      1.00000
    309      -4.5191      1.00000
    310      -4.4959      1.00000
    311      -4.4529      1.00000
    312      -4.4237      1.00000
    313      -4.3871      1.00000
    314      -4.3703      1.00000
    315      -4.3450      1.00000
    316      -4.3029      1.00000
    317      -4.2786      1.00000
    318      -4.2446      1.00000
    319      -4.2405      1.00000
    320      -4.1803      1.00000
    321      -4.1603      1.00000
    322      -4.1284      1.00000
    323      -4.0874      1.00000
    324      -4.0650      1.00000
    325      -4.0414      1.00000
    326      -3.9777      1.00000
    327      -3.9352      1.00000
    328      -3.9288      1.00000
    329      -3.8957      1.00000
    330      -3.8718      1.00000
    331      -3.8552      1.00000
    332      -3.8270      1.00000
    333      -3.8236      1.00000
    334      -3.8085      1.00000
    335      -3.7650      1.00000
    336      -3.7325      1.00000
    337      -3.7008      1.00000
    338      -3.6840      1.00000
    339      -3.6369      1.00000
    340      -3.6273      1.00000
    341      -3.6009      1.00000
    342      -3.5771      1.00000
    343      -3.5077      1.00000
    344      -3.4796      1.00000
    345      -3.4182      1.00000
    346      -3.3446      1.00000
    347      -3.3290      1.00000
    348      -3.2898      1.00000
    349      -3.2248      1.00000
    350      -3.1570      1.00000
    351      -3.1482      1.00000
    352      -3.0905      1.00000
    353      -3.0788      1.00000
    354      -2.9941      1.00000
    355      -2.9225      1.00000
    356      -2.9119      1.00000
    357      -2.8653      1.00000
    358      -2.7977      1.00000
    359      -2.7725      1.00000
    360      -2.7583      1.00000
    361      -2.7148      1.00000
    362      -2.6773      1.00000
    363      -2.5677      1.00000
    364      -2.4946      1.00000
    365      -2.4711      1.00000
    366      -2.4349      1.00000
    367      -2.3767      1.00000
    368      -2.3320      1.00000
    369      -2.3080      1.00000
    370      -2.2064      1.00000
    371      -2.1395      1.00000
    372      -1.8764      1.00000
    373      -1.8170      1.00000
    374      -1.7832      1.00000
    375      -1.6514      1.00000
    376      -1.6287      1.00000
    377      -1.4815      1.00000
    378      -1.4359      1.00000
    379      -1.2975      1.00000
    380      -1.0205      1.00000
    381      -0.6377      1.00000
    382      -0.6147      1.00000
    383      -0.5871      1.00000
    384      -0.5692      1.00000
    385      -0.5626      1.00000
    386       0.9178      0.00000
    387       3.2332      0.00000
    388       4.0079      0.00000
    389       4.0981      0.00000
    390       4.2514      0.00000
    391       4.4453      0.00000
    392       4.6718      0.00000
    393       4.8460      0.00000
    394       4.8619      0.00000
    395       4.9439      0.00000
    396       5.0005      0.00000
    397       5.0631      0.00000
    398       5.1376      0.00000
    399       5.2258      0.00000
    400       5.2587      0.00000
    401       5.4758      0.00000
    402       5.5096      0.00000
    403       5.5180      0.00000
    404       5.5759      0.00000
    405       5.6876      0.00000
    406       5.7234      0.00000
    407       5.8082      0.00000
    408       5.8487      0.00000
    409       5.9476      0.00000
    410       5.9635      0.00000
    411       5.9957      0.00000
    412       6.0347      0.00000
    413       6.0927      0.00000
    414       6.1196      0.00000
    415       6.1348      0.00000
    416       6.2217      0.00000
    417       6.2261      0.00000
    418       6.2950      0.00000
    419       6.3522      0.00000
    420       6.3926      0.00000
    421       6.4294      0.00000
    422       6.4829      0.00000
    423       6.5114      0.00000
    424       6.5582      0.00000
    425       6.6216      0.00000
    426       6.6261      0.00000
    427       6.6998      0.00000
    428       6.7375      0.00000
    429       6.8039      0.00000
    430       6.8566      0.00000
    431       6.9014      0.00000
    432       6.9477      0.00000
    433       6.9657      0.00000
    434       6.9943      0.00000
    435       7.0041      0.00000
    436       7.0953      0.00000
    437       7.1211      0.00000
    438       7.1673      0.00000
    439       7.2041      0.00000
    440       7.2529      0.00000
    441       7.2944      0.00000
    442       7.3064      0.00000
    443       7.3472      0.00000
    444       7.3851      0.00000
    445       7.4031      0.00000
    446       7.4341      0.00000
    447       7.4468      0.00000
    448       7.4765      0.00000
    449       7.4985      0.00000
    450       7.5345      0.00000
    451       7.5598      0.00000
    452       7.5870      0.00000
    453       7.5925      0.00000
    454       7.6275      0.00000
    455       7.6762      0.00000
    456       7.7139      0.00000
    457       7.7613      0.00000
    458       7.7722      0.00000
    459       7.7824      0.00000
    460       7.8157      0.00000
    461       7.8335      0.00000
    462       7.8811      0.00000
    463       7.9061      0.00000
    464       7.9373      0.00000
    465       7.9614      0.00000
    466       8.0060      0.00000
    467       8.0283      0.00000
    468       8.0424      0.00000
    469       8.1010      0.00000
    470       8.1308      0.00000
    471       8.1661      0.00000
    472       8.1758      0.00000
    473       8.2245      0.00000
    474       8.2375      0.00000
    475       8.2531      0.00000
    476       8.2953      0.00000
    477       8.3227      0.00000
    478       8.3587      0.00000
    479       8.3742      0.00000
    480       8.4085      0.00000
    481       8.4295      0.00000
    482       8.4543      0.00000
    483       8.4927      0.00000
    484       8.5457      0.00000
    485       8.5985      0.00000
    486       8.6290      0.00000
    487       8.6623      0.00000
    488       8.6989      0.00000
    489       8.7065      0.00000
    490       8.7517      0.00000
    491       8.7695      0.00000
    492       8.7783      0.00000
    493       8.8118      0.00000
    494       8.8762      0.00000
    495       8.9074      0.00000
    496       8.9185      0.00000
    497       8.9613      0.00000
    498       9.0094      0.00000
    499       9.0178      0.00000
    500       9.0963      0.00000
    501       9.1087      0.00000
    502       9.1438      0.00000
    503       9.1606      0.00000
    504       9.1888      0.00000
    505       9.2133      0.00000
    506       9.2582      0.00000
    507       9.2782      0.00000
    508       9.3117      0.00000
    509       9.3630      0.00000
    510       9.4498      0.00000
    511       9.4692      0.00000
    512       9.4743      0.00000
    513       9.4962      0.00000
    514       9.5188      0.00000
    515       9.5293      0.00000
    516       9.6119      0.00000
    517       9.6458      0.00000
    518       9.6783      0.00000
    519       9.7650      0.00000
    520       9.7949      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
-80.074  16.048 -16.333  -0.003   0.003   0.021  -0.002   0.001
 16.048   3.727  -6.566  -0.001   0.002  -0.001  -0.002   0.003
-16.333  -6.566  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.268   0.000   0.025 -63.883   0.000
  0.003   0.002  -0.003   0.000 -73.281  -0.010   0.000 -63.894
  0.021  -0.001   0.002   0.025  -0.010 -73.287   0.020  -0.008
 -0.002  -0.002  -0.002 -63.883   0.000   0.020 -55.754   0.000
  0.001   0.003   0.002   0.000 -63.894  -0.008   0.000 -55.764
  0.017  -0.000   0.005   0.020  -0.008 -63.899   0.017  -0.006
  0.009   0.004  -0.022   8.634   0.002   0.016   5.059   0.002
 -0.014  -0.006   0.032   0.002   8.628  -0.010   0.002   5.055
 -0.001  -0.007   0.029   0.016  -0.010   8.626   0.014  -0.008
  0.027  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.003   0.001   0.000  -0.002   0.001
 -0.002   0.000  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.003   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.000   0.001   0.002   0.004   0.006   0.002   0.006
  0.011  -0.003   0.003   0.000  -0.004   0.004   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.004  -0.002  -0.001   0.007  -0.003  -0.001
  0.003   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.001   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.012   0.001   0.000  -0.001  -0.006  -0.007  -0.001  -0.008
 -0.006   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.004   0.001  -0.001  -0.001   0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.001  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.003   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.018  16.052 -16.372  -0.004   0.006   0.022  -0.004   0.005
 16.052   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.372  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.006
 -0.004  -0.001  -0.004 -73.326   0.000   0.006 -63.938  -0.000
  0.006   0.001   0.007   0.000 -73.336  -0.000  -0.000 -63.946
  0.022  -0.001   0.007   0.006  -0.000 -73.338   0.006  -0.001
 -0.004  -0.001  -0.004 -63.938  -0.000   0.006 -55.799  -0.000
  0.005   0.001   0.006  -0.000 -63.946  -0.001  -0.000 -55.807
  0.019  -0.000   0.006   0.006  -0.001 -63.948   0.007  -0.002
  0.003   0.004  -0.005   8.519   0.002  -0.017   4.974   0.002
 -0.003  -0.005   0.005   0.002   8.521   0.009   0.002   4.977
  0.003  -0.007   0.013  -0.017   0.009   8.521  -0.018   0.009
  0.006   0.009  -0.013   0.013   0.001  -0.000   0.011   0.001
  0.000  -0.001   0.001   0.002   0.001   0.001   0.002   0.001
 -0.002  -0.000   0.000  -0.000  -0.002  -0.005  -0.000  -0.002
 -0.001  -0.004   0.007   0.001   0.015  -0.002   0.001   0.014
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.000  -0.001  -0.000   0.001  -0.002
  0.001  -0.000   0.001   0.001   0.003   0.004   0.001   0.003
 -0.005   0.002   0.006  -0.000  -0.008   0.002  -0.000  -0.006
  0.003  -0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.004   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.001   0.001  -0.001  -0.000   0.001  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.005  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.003   0.001   0.003   0.003   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.006   0.001   0.004   0.007
  0.003   0.002   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.006   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.055  -0.001  -0.066   0.097   0.074   0.071  -0.104  -0.080  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.977  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.042   0.052   0.015   0.006
 -0.000   0.097  -0.000  -0.007   1.998  -0.000   0.007  -0.022   0.000  -0.000   0.001   0.000   0.005  -0.018   0.026   0.065
 -0.000   0.074  -0.000  -0.005  -0.000   1.995   0.006   0.000  -0.019  -0.000   0.000   0.001  -0.031   0.006  -0.001   0.018
 -0.000   0.071  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.008  -0.001   0.000   0.000  -0.045  -0.057  -0.017  -0.007
  0.001  -0.104   0.000   0.007  -0.022   0.000  -0.008   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.028  -0.071
  0.000  -0.080  -0.000   0.006   0.000  -0.019  -0.008  -0.000   0.050   0.000  -0.000  -0.001   0.034  -0.007   0.001  -0.020
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.042   0.005  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.018   0.006  -0.057   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005   0.000   0.015   0.026  -0.001  -0.017  -0.028   0.001   0.000   0.000   0.000  -0.000  -0.002   2.005  -0.006
 -0.000   0.013   0.000   0.006   0.065   0.018  -0.007  -0.071  -0.020   0.000   0.002   0.000   0.002   0.004  -0.006   1.994
  0.000   0.010  -0.000   0.014  -0.017   0.026  -0.016   0.018  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.003   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -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  -0.003  -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  -0.003
 -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.021  -0.001  -0.059   0.090   0.050   0.064  -0.097  -0.054  -0.002   0.003   0.002   0.056  -0.002  -0.004  -0.031
 -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  -0.059   0.000   0.000  -0.005  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.090  -0.000  -0.005   0.008   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.012   0.016
 -0.000   0.050   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.006  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.064  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.002
  0.000  -0.097   0.000   0.006  -0.013  -0.005  -0.007   0.018   0.005   0.000  -0.000  -0.000  -0.003   0.011  -0.013  -0.018
  0.000  -0.054   0.000   0.005  -0.005  -0.006  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.016
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.003   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000   0.029  -0.010   0.001  -0.031   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.004   0.000   0.006   0.012   0.004  -0.007  -0.013  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.031   0.000   0.002   0.016   0.015  -0.002  -0.018  -0.016   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.008   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002   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   0.001  -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  -0.001
 -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0053: real time      0.0053
    FORNL :  cpu time      0.2843: real time      0.2850
    STRESS:  cpu time      2.6777: real time      2.6845
    FORCOR:  cpu time      0.4585: real time      0.4598
    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  1004.01887  1004.01887  1004.01887
  Ewald     320.69515 -2158.74452 -4169.83129  -694.88185   200.59005 -2101.73875
  Hartree 23234.56936 21069.38986 19372.65063  -714.87317   238.15457 -2075.53313
  E(xc)   -4579.43214 -4579.43052 -4578.36052    -0.53272     0.33789    -0.29868
  Local  -38946.79958-34301.37593-30597.45450  1415.46233  -443.02120  4179.05920
  n-local   441.41561   428.35547   416.26351     7.75326    -4.66527     2.49177
  augment  3753.20012  3753.55200  3755.43997    -1.19534     0.69577    -0.88027
  Kinetic 14772.38128 14784.38656 14797.43083   -11.70483     8.10853    -3.28114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04868     0.15179     0.15750     0.02768     0.20033    -0.18099
  in kB       0.03421     0.10667     0.11069     0.01945     0.14078    -0.12719
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.88
      direct lattice vectors                 reciprocal lattice vectors
    13.701587348  0.196812072  0.072112066     0.072391974  0.041231373  0.000002919
    -6.679832595 11.728123926 -0.132819909    -0.001219119  0.084579807  0.000797859
     0.074437779 -0.131690535 14.074048315    -0.000382424  0.000586939  0.071060276

  length of vectors
    13.703190541 13.497655184 14.074861256     0.083310408  0.084592356  0.071063729


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.889E+03 0.484E+03 -.646E+03   0.887E+03 -.482E+03 0.643E+03   0.173E+01 -.217E+01 0.312E+01
   -.451E+02 0.266E+03 0.234E+03   0.384E+02 -.265E+03 -.231E+03   0.678E+01 -.126E+01 -.204E+01
   -.527E+02 -.239E+03 -.185E+03   0.521E+02 0.251E+03 0.187E+03   0.530E+00 -.119E+02 -.188E+01
   -.121E+03 -.301E+03 0.258E+03   0.122E+03 0.305E+03 -.258E+03   -.601E+00 -.439E+01 -.711E+00
   0.240E+03 0.236E+03 -.116E+02   -.236E+03 -.239E+03 0.670E+01   -.367E+01 0.240E+01 0.497E+01
   -.353E+02 -.288E+03 -.233E+03   0.327E+02 0.288E+03 0.234E+03   0.235E+01 -.130E+00 -.143E+01
   -.283E+03 -.147E+03 0.214E+03   0.285E+03 0.148E+03 -.215E+03   -.225E+01 -.141E+01 0.184E+01
   -.164E+02 0.369E+03 0.283E+03   0.618E+01 -.360E+03 -.274E+03   0.100E+02 -.861E+01 -.854E+01
   -.391E+01 0.304E+03 0.192E+03   0.519E+01 -.302E+03 -.190E+03   -.127E+01 -.192E+01 -.159E+01
   -.145E+03 -.167E+03 0.137E+03   0.144E+03 0.160E+03 -.139E+03   0.412E+00 0.721E+01 0.200E+01
   0.285E+02 0.219E+03 0.125E+03   -.158E+02 -.221E+03 -.126E+03   -.127E+02 0.155E+01 0.606E+00
   -.220E+03 -.466E+02 -.245E+03   0.227E+03 0.395E+02 0.243E+03   -.779E+01 0.708E+01 0.203E+01
   0.302E+02 -.268E+03 -.163E+03   -.353E+02 0.265E+03 0.164E+03   0.506E+01 0.330E+01 -.656E+00
   0.231E+03 -.754E+02 0.265E+03   -.233E+03 0.768E+02 -.257E+03   0.125E+01 -.141E+01 -.823E+01
   -.242E+03 -.134E+03 0.184E+03   0.242E+03 0.134E+03 -.191E+03   0.938E+00 -.426E+00 0.652E+01
   0.154E+02 0.272E+03 0.259E+03   -.113E+02 -.278E+03 -.260E+03   -.409E+01 0.580E+01 0.136E+01
   -.240E+02 0.779E+02 -.276E+03   0.228E+02 -.801E+02 0.282E+03   0.999E+00 0.204E+01 -.600E+01
   -.292E+03 0.129E+03 -.225E+03   0.292E+03 -.132E+03 0.217E+03   0.521E+00 0.381E+01 0.791E+01
   0.282E+03 -.603E+02 0.289E+03   -.282E+03 0.649E+02 -.277E+03   -.297E+00 -.457E+01 -.120E+02
   0.350E+03 -.138E+03 0.149E+03   -.339E+03 0.135E+03 -.157E+03   -.108E+02 0.265E+01 0.788E+01
   -.304E+02 -.323E+03 -.213E+03   0.198E+02 0.325E+03 0.215E+03   0.107E+02 -.152E+01 -.218E+01
   0.151E+03 0.164E+03 -.165E+03   -.154E+03 -.156E+03 0.170E+03   0.277E+01 -.772E+01 -.494E+01
   -.437E+01 -.312E+03 -.280E+03   0.455E+01 0.310E+03 0.268E+03   -.197E+00 0.265E+01 0.122E+02
   0.131E+03 0.648E+02 -.857E+02   -.133E+03 -.631E+02 0.917E+02   0.187E+01 -.160E+01 -.617E+01
   0.892E+02 0.948E+02 -.729E+02   -.864E+02 -.993E+02 0.697E+02   -.302E+01 0.472E+01 0.349E+01
   -.513E+02 -.162E+03 -.264E+02   0.564E+02 0.164E+03 0.226E+02   -.528E+01 -.202E+01 0.408E+01
   0.826E+02 -.124E+03 0.114E+03   -.864E+02 0.127E+03 -.110E+03   0.408E+01 -.298E+01 -.418E+01
   0.895E+02 -.840E+02 0.105E+03   -.900E+02 0.843E+02 -.111E+03   0.451E+00 -.286E+00 0.621E+01
   -.355E+02 0.208E+01 -.140E+03   0.361E+02 -.903E+00 0.146E+03   -.644E+00 -.112E+01 -.645E+01
   -.932E+02 0.128E+03 -.106E+03   0.890E+02 -.127E+03 0.101E+03   0.431E+01 -.123E+01 0.559E+01
   -.639E+02 0.944E+02 -.117E+03   0.633E+02 -.950E+02 0.115E+03   0.703E+00 0.532E+00 0.153E+01
   0.100E+03 0.120E+03 0.129E+03   -.100E+03 -.120E+03 -.124E+03   0.795E-01 0.760E-01 -.491E+01
   -.102E+03 -.684E+02 0.996E+02   0.993E+02 0.726E+02 -.977E+02   0.304E+01 -.462E+01 -.200E+01
   -.925E+02 -.253E+02 0.583E+02   0.934E+02 0.223E+02 -.576E+02   -.984E+00 0.320E+01 -.665E+00
   0.144E+03 0.524E+01 -.975E+02   -.138E+03 -.104E+02 0.959E+02   -.624E+01 0.549E+01 0.155E+01
   0.526E+02 -.816E+02 0.937E+02   -.506E+02 0.814E+02 -.100E+03   -.203E+01 0.211E+00 0.651E+01
   0.825E+02 0.100E+03 -.590E+02   -.808E+02 -.956E+02 0.609E+02   -.177E+01 -.462E+01 -.214E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.226E+03 0.148E+03   -.391E+02 -.142E+01 -.240E+01
   -.219E+03 0.211E+03 -.102E+03   0.237E+03 -.228E+03 0.986E+02   -.186E+02 0.164E+02 0.355E+01
   0.120E+03 -.113E+03 -.297E+03   -.101E+03 0.124E+03 0.319E+03   -.185E+02 -.119E+02 -.221E+02
   -.643E+02 -.246E+03 0.352E+03   0.799E+02 0.252E+03 -.377E+03   -.156E+02 -.590E+01 0.251E+02
   0.257E+03 -.524E+01 0.354E+03   -.266E+03 0.238E+02 -.378E+03   0.830E+01 -.186E+02 0.235E+02
   0.159E+02 -.874E+02 -.279E+03   0.712E+01 0.999E+02 0.301E+03   -.230E+02 -.125E+02 -.219E+02
   -.845E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.277E+03   -.216E+02 0.189E+02 0.151E+02
   0.781E+02 -.164E+03 -.182E+03   -.483E+02 0.181E+03 0.187E+03   -.299E+02 -.179E+02 -.455E+01
   0.247E+03 -.230E+03 0.159E+03   -.267E+03 0.247E+03 -.160E+03   0.199E+02 -.172E+02 0.120E+01
   0.175E+03 -.180E+03 0.125E+03   -.189E+03 0.201E+03 -.124E+03   0.142E+02 -.210E+02 -.158E+01
   -.211E+03 -.813E+02 -.950E+02   0.221E+03 0.668E+02 0.111E+03   -.951E+01 0.145E+02 -.166E+02
   -.716E+02 -.117E+03 0.310E+03   0.932E+02 0.103E+03 -.332E+03   -.216E+02 0.138E+02 0.222E+02
   0.865E+02 0.652E+02 -.335E+03   -.105E+03 -.464E+02 0.358E+03   0.186E+02 -.189E+02 -.226E+02
   -.451E+02 0.113E+03 0.281E+03   0.204E+02 -.126E+03 -.298E+03   0.247E+02 0.129E+02 0.177E+02
   0.782E+02 0.142E+03 -.371E+03   -.982E+02 -.130E+03 0.400E+03   0.201E+02 -.113E+02 -.291E+02
   -.633E+02 0.578E+02 0.140E+03   0.425E+02 -.612E+02 -.145E+03   0.209E+02 0.345E+01 0.561E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.363E+03   0.171E+02 -.137E+02 -.238E+02
   0.109E+03 0.158E+03 0.438E+03   -.114E+03 -.167E+03 -.463E+03   0.414E+01 0.910E+01 0.249E+02
   -.145E+03 -.732E+02 -.231E+03   0.142E+03 0.718E+02 0.252E+03   0.287E+01 0.138E+01 -.216E+02
   -.621E+02 -.154E+03 -.145E+03   0.578E+02 0.157E+03 0.155E+03   0.456E+01 -.292E+01 -.111E+02
   0.344E+03 0.976E+02 0.159E+03   -.367E+03 -.127E+03 -.163E+03   0.232E+02 0.293E+02 0.395E+01
   -.736E+02 0.478E+03 0.371E+02   0.904E+02 -.505E+03 -.310E+02   -.169E+02 0.278E+02 -.606E+01
   -.342E+03 -.302E+03 0.750E+02   0.351E+03 0.323E+03 -.630E+02   -.911E+01 -.215E+02 -.121E+02
   0.343E+03 0.634E+02 0.123E+03   -.368E+03 -.876E+02 -.121E+03   0.254E+02 0.244E+02 -.194E+01
   -.169E+03 0.219E+03 0.170E+02   0.204E+03 -.234E+03 -.159E+02   -.353E+02 0.143E+02 -.106E+01
   0.389E+03 -.132E+03 -.844E+02   -.414E+03 0.121E+03 0.109E+03   0.252E+02 0.109E+02 -.242E+02
   -.692E+02 0.405E+03 -.817E+02   0.912E+02 -.425E+03 0.997E+02   -.221E+02 0.195E+02 -.181E+02
   0.736E+02 -.405E+03 0.667E+02   -.973E+02 0.419E+03 -.882E+02   0.238E+02 -.141E+02 0.215E+02
   -.296E+03 0.135E+03 -.684E+02   0.323E+03 -.125E+03 0.541E+02   -.270E+02 -.105E+02 0.143E+02
   0.208E+03 -.353E+03 -.570E+02   -.243E+03 0.367E+03 0.520E+02   0.351E+02 -.146E+02 0.500E+01
   0.615E+02 -.368E+03 0.598E+02   -.872E+02 0.386E+03 -.772E+02   0.258E+02 -.180E+02 0.175E+02
   -.346E+03 -.306E+03 -.244E+03   0.361E+03 0.325E+03 0.260E+03   -.149E+02 -.185E+02 -.160E+02
   -.376E+03 0.245E+02 -.409E+02   0.403E+03 -.478E+01 0.315E+02   -.276E+02 -.196E+02 0.935E+01
   0.369E+03 0.288E+03 0.312E+02   -.373E+03 -.315E+03 -.397E+02   0.439E+01 0.279E+02 0.859E+01
   0.831E+02 0.187E+03 0.135E+03   -.838E+02 -.191E+03 -.145E+03   0.628E+00 0.469E+01 0.102E+02
   0.458E+02 0.211E+03 0.136E+03   -.677E+02 -.204E+03 -.132E+03   0.219E+02 -.716E+01 -.439E+01
   -.963E+02 -.256E+03 -.250E+03   0.106E+03 0.266E+03 0.259E+03   -.964E+01 -.965E+01 -.827E+01
   -.762E+02 -.335E+03 -.380E+03   0.783E+02 0.351E+03 0.398E+03   -.210E+01 -.158E+02 -.186E+02
   0.201E+03 0.170E+03 -.310E+03   -.229E+03 -.153E+03 0.332E+03   0.282E+02 -.170E+02 -.213E+02
   -.959E+02 0.194E+03 0.378E+03   0.839E+02 -.203E+03 -.408E+03   0.120E+02 0.972E+01 0.302E+02
   -.664E+02 -.264E+03 0.410E+03   0.757E+02 0.263E+03 -.441E+03   -.934E+01 0.470E+00 0.310E+02
   0.655E+02 0.313E+03 -.310E+03   -.741E+02 -.315E+03 0.342E+03   0.867E+01 0.244E+01 -.316E+02
   0.501E+02 0.367E+03 0.263E+03   -.512E+02 -.385E+03 -.274E+03   0.114E+01 0.189E+02 0.112E+02
   0.174E+03 0.992E+02 -.279E+03   -.189E+03 -.109E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.931E+02 -.846E+02 0.327E+03   0.109E+03 0.627E+02 -.352E+03   -.155E+02 0.219E+02 0.250E+02
   -.349E+03 -.832E+02 0.433E+03   0.367E+03 0.839E+02 -.456E+03   -.182E+02 -.644E+00 0.234E+02
   -.249E+02 -.223E+03 -.330E+03   0.496E+02 0.229E+03 0.359E+03   -.248E+02 -.580E+01 -.294E+02
   0.845E+02 0.324E+03 0.430E+03   -.918E+02 -.339E+03 -.453E+03   0.751E+01 0.150E+02 0.228E+02
   0.161E+03 -.464E+02 0.320E+03   -.151E+03 0.689E+02 -.337E+03   -.985E+01 -.227E+02 0.171E+02
   -.359E+02 -.681E+02 -.414E+03   0.255E+02 0.485E+02 0.435E+03   0.104E+02 0.197E+02 -.219E+02
   0.245E+03 -.697E+02 0.258E+03   -.243E+03 0.962E+02 -.269E+03   -.208E+01 -.265E+02 0.111E+02
   0.559E+02 0.456E+02 0.311E+03   -.364E+02 -.263E+02 -.324E+03   -.196E+02 -.194E+02 0.133E+02
   -.838E+02 -.424E+02 -.337E+03   0.678E+02 0.238E+02 0.356E+03   0.161E+02 0.187E+02 -.183E+02
   -.239E+03 0.103E+03 -.281E+03   0.238E+03 -.130E+03 0.296E+03   0.655E+00 0.266E+02 -.151E+02
   0.333E+03 -.357E+03 0.127E+03   -.354E+03 0.374E+03 -.135E+03   0.208E+02 -.169E+02 0.802E+01
   0.198E+03 -.410E+03 0.702E+02   -.206E+03 0.432E+03 -.732E+02   0.811E+01 -.220E+02 0.311E+01
   0.817E+02 0.206E+03 -.177E+03   -.771E+02 -.210E+03 0.172E+03   -.455E+01 0.374E+01 0.471E+01
   -.128E+03 -.112E+03 -.193E+03   0.129E+03 0.113E+03 0.189E+03   -.125E+01 -.130E+01 0.385E+01
   0.107E+03 0.169E+03 -.524E+02   -.111E+03 -.164E+03 0.255E+02   0.392E+01 -.537E+01 0.268E+02
   0.293E+03 0.220E+03 -.108E+03   -.314E+03 -.235E+03 0.858E+02   0.213E+02 0.148E+02 0.223E+02
   -.301E+03 -.333E+02 -.680E+02   0.318E+03 0.413E+02 0.434E+02   -.172E+02 -.805E+01 0.247E+02
   -.336E+03 -.353E+02 -.331E+02   0.352E+03 0.485E+02 0.410E+01   -.157E+02 -.133E+02 0.291E+02
   0.129E+03 -.315E+03 -.275E+02   -.137E+03 0.331E+03 0.531E+00   0.733E+01 -.167E+02 0.270E+02
   0.318E+03 0.237E+02 0.396E+02   -.336E+03 -.352E+02 -.112E+02   0.171E+02 0.116E+02 -.285E+02
   0.601E+02 0.244E+03 0.609E+02   -.586E+02 -.255E+03 -.327E+02   -.153E+01 0.105E+02 -.285E+02
   0.290E+03 0.424E+02 0.217E+03   -.303E+03 -.497E+02 -.214E+03   0.131E+02 0.730E+01 -.300E+01
   0.292E+03 0.284E+02 0.840E+01   -.321E+03 -.378E+02 -.135E+02   0.298E+02 0.940E+01 0.507E+01
   -.309E+03 0.370E+03 -.991E+02   0.324E+03 -.389E+03 0.107E+03   -.152E+02 0.195E+02 -.770E+01
   -.180E+03 0.469E+03 -.527E+02   0.187E+03 -.492E+03 0.588E+02   -.693E+01 0.231E+02 -.608E+01
   -.190E+03 -.212E+03 0.815E+02   0.202E+03 0.214E+03 -.564E+02   -.123E+02 -.212E+01 -.251E+02
   -.245E+03 -.251E+03 0.610E+02   0.265E+03 0.266E+03 -.398E+02   -.197E+02 -.145E+02 -.212E+02
   0.291E+02 -.342E+02 -.898E+02   -.389E+02 0.240E+02 0.930E+02   0.983E+01 0.103E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   -.111E+02 0.510E+01 0.820E+01   0.711E-13 -.116E-11 -.142E-11   0.112E+02 -.503E+01 -.828E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61342      4.79534      9.60610         0.051365     -0.074254      0.131281
     -1.38394      5.15899      7.63244         0.034193      0.011839      0.140511
     12.10280      2.86516      1.46719        -0.057063      0.045039      0.000685
      3.09342      7.77598      7.84481        -0.116904      0.081296     -0.134238
      3.96749      3.91103      6.21912         0.103736      0.025975      0.052933
     -1.27742     10.43080     10.78637        -0.219593      0.023256      0.043249
      8.39799      6.68291      3.10956         0.001791     -0.041257      0.018394
      8.33131      1.44081      3.12501        -0.165296     -0.057952     -0.045364
      8.59727      9.02072     12.71263         0.015203      0.054547      0.017856
     -3.77316     11.46229     12.60169        -0.151680     -0.093861     -0.025819
      5.53023      8.83661     12.51489         0.022693      0.038454     -0.038539
      8.48432      9.24848      1.65896        -0.044856     -0.028956     -0.023590
      1.60167      2.80201      1.54446        -0.042869      0.099075      0.061368
     -1.38999      2.60725     12.49624         0.039168      0.012868     -0.010348
      9.81130      4.13608      3.23225        -0.039031     -0.023846     -0.124570
      5.35464      1.36573      2.97769        -0.024625     -0.012160      0.052621
      1.63429      5.09151     10.94151        -0.150512     -0.127496      0.004469
      8.56377      1.24179      6.16425         0.029492     -0.011169     -0.061257
     -1.35094     10.52065      7.72735         0.029594      0.013859     -0.086290
      5.43888      6.78866      3.14845         0.016319     -0.015320     -0.035376
      1.74777     10.58100     10.90792         0.020178      0.079640      0.016686
     -2.70902      7.82912     10.70738         0.027680     -0.042759      0.022549
      8.48534      6.49633      6.30025        -0.015155      0.026477      0.020459
     -1.44415      5.04952     10.80026        -0.030907      0.120875      0.069602
      5.48416      1.37819      6.22440        -0.073584     -0.058173      0.129327
      5.48635      6.60988      6.36818         0.059862     -0.059621      0.123303
     -2.89596      7.75036      7.55633         0.122090      0.131472      0.049709
      3.80504      4.07243      3.08800        -0.116698      0.018467     -0.071326
      3.11647      7.80753     11.01859         0.077189      0.099932     -0.046573
     10.06789      4.00565      6.37740        -0.019943      0.056751     -0.054243
      2.93543      0.09762      1.80289         0.017621     -0.045343      0.020846
      1.60770      5.15038      7.68541        -0.001807     -0.015719      0.258064
      1.78508     10.42468      7.70068        -0.097905     -0.183797      0.044029
      1.85912      2.58855     12.54441        -0.094062      0.081607      0.028146
      5.24818      9.26991      1.49825        -0.016658      0.062666     -0.089007
      4.21683     11.69551     12.28159        -0.016092     -0.014903     -0.021440
     10.72095      0.25395      1.36593         0.065441     -0.009770     -0.063398
     11.96268      1.11440      1.42268        -0.005364      0.019953      0.008171
     -1.29262      8.79770     10.60716         0.019304      0.082701      0.004728
     -0.03271      5.29031     11.31573        -0.012111      0.005412      0.053221
     -1.86089      6.60174      7.09767         0.002507      0.006249     -0.040159
      2.08175      6.57863      7.31417         0.032521      0.080460     -0.024726
      6.90637      1.62371      6.70849         0.086530      0.004613      0.026207
      5.03278     10.45967     12.02750        -0.005947      0.031871     -0.021954
      6.68263      9.66530      1.63351        -0.001853      0.001754      0.001302
     -5.16345     10.45023     12.60807         0.034136      0.039758     -0.004594
      8.48755      3.01369      3.24334         0.040598      0.086829      0.006959
      4.95496      5.14723      6.59657        -0.047294     -0.019066     -0.063747
      4.71316      2.98243      2.56413         0.024664     -0.023554      0.005785
      2.34832      9.01642     11.47935         0.045962     -0.085028      0.005452
      0.34591     10.17195      7.31574         0.023281      0.030669      0.002836
      9.14654      5.02646      7.05167         0.049112     -0.003972      0.030076
      0.33456      2.53910     12.40292         0.019217     -0.002630     -0.012755
      2.12185      1.32069      2.25850        -0.015809     -0.019944     -0.009172
      6.92806      6.50378      2.42477        -0.063517      0.003627     -0.017117
     11.17396      3.27870      2.65463        -0.017149     -0.000733      0.015093
     -2.40434     10.90942     11.79376         0.209103     -0.086290     -0.144306
     -1.93490      3.67510     11.19931        -0.029956     -0.047689      0.007853
     -2.22526      3.91734      7.05067        -0.003060     -0.008019     -0.006381
      4.55969      7.50702      7.24532         0.068391     -0.012288      0.012376
      4.88670      0.09388      6.74301         0.023738      0.030757     -0.028506
      4.55384      7.79695     11.46383        -0.085973     -0.017515     -0.011000
      4.73684      8.28789      2.53509        -0.028824     -0.007273     -0.008193
      4.24742      0.10217      2.60394        -0.004509     -0.014664     -0.026674
     -4.13399      7.59377      6.69696        -0.069632     -0.046623     -0.074623
      2.38259      3.72801     11.63679        -0.008031      0.036455     -0.015233
      2.40032      4.02323      2.54276         0.059264     -0.015228      0.017292
      2.92725     11.74024     11.50108         0.005273      0.013506      0.023773
      8.82409      8.22036      2.98165        -0.019220      0.005766      0.022253
      2.40803     11.60418      7.00554         0.051703      0.154152     -0.075596
      2.49979      4.14765      6.93725        -0.012404     -0.040922      0.056888
     -4.07378      8.28726     11.54295        -0.048212      0.008169      0.018739
      9.51132      0.79514      2.05784        -0.054566      0.033895      0.047437
     -0.07292      2.95616      1.64571         0.103767     -0.019044      0.014586
      0.16983     10.90943     11.32243         0.024519      0.020061      0.040986
     -2.35966      6.15080     11.21176         0.008716     -0.049543     -0.030739
      0.19247      4.97824      7.10798        -0.039270     -0.006899      0.005123
      2.57702      9.14460      7.18625         0.046680     -0.079029      0.030066
      4.58874      2.56105      6.83050         0.011077      0.012663     -0.007576
      7.12945      8.44061     12.33077         0.007296     -0.020700     -0.023212
      4.35064     10.59069      1.85411         0.042196     -0.081101      0.010402
      2.47936      1.31414     12.05406         0.037684     -0.090883     -0.014591
      9.47573      5.64839      2.52739         0.000334      0.005398     -0.014066
      6.84490      6.71050      6.99434         0.006987      0.035124     -0.024258
      6.94053      1.02520      2.45847         0.142485      0.030114      0.043126
     -2.21338      9.06353      7.24901        -0.021956     -0.087037     -0.003196
      2.42791      6.53123     11.42689         0.018919      0.051581      0.043687
      4.35025      5.45924      2.89454         0.011352      0.032400      0.001616
     11.70643      1.20376     12.19029        -0.012621     -0.020151      0.006244
     -4.53616     10.59313      2.01897         0.049972      0.037829     -0.010527
      9.59272      2.59004      6.63255        -0.056254     -0.092623     -0.009211
     11.67845      3.19837     14.09448        -0.003343     -0.017298     -0.007819
     -1.52609     11.06787      9.30272         0.033180     -0.016347      0.114688
     -1.32137      5.04360      9.22384         0.018746      0.011338     -0.083641
      3.11693      7.81021      9.43009         0.004992     -0.031751      0.125756
      5.36609      1.51207      4.73919         0.018131      0.036621     -0.129731
      4.81969      8.86663      0.09718         0.013414      0.037164      0.065966
      3.27233      0.22897      0.33029         0.022584      0.021607      0.003411
     10.33609      4.34747      4.94812         0.002469     -0.019556      0.058589
      5.31249      7.00596      4.93843        -0.002888      0.012011     -0.047067
     -3.19754      7.49714      9.00267         0.004739      0.005052     -0.011510
      1.64727      4.92948      9.16256         0.001275      0.014383     -0.188647
      3.66174      3.85875      4.66199        -0.017757     -0.035412      0.003738
      3.70131     11.61473     13.81641         0.003619      0.001701     -0.017164
     -4.78067      8.46962      0.05329        -0.008540     -0.000401     -0.038303
      8.61986      0.73672      4.54091         0.012283     -0.042336     -0.037122
      2.03669     10.49218      9.18223        -0.013259     -0.005931      0.007791
      2.24208      2.93291     13.98228         0.015965     -0.044701     -0.023100
      8.15593      6.29350      4.67841         0.012255      0.002800     -0.010711
 -----------------------------------------------------------------------------------
    total drift:                                0.116441      0.069832     -0.083971


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.77206716 eV

  energy  without entropy=    -1002.77206716  energy(sigma->0) =    -1002.77206716
 
 d Force = 0.7396126E-02[-0.101E-01, 0.249E-01]  d Energy = 0.8359219E-02-0.963E-03
 d Force = 0.1171617E+02[ 0.116E+02, 0.118E+02]  d Ewald  = 0.1351337E+02-0.180E+01


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


    POTLOK:  cpu time      2.2571: real time      2.2629


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


 stress matrix after NEB project (eV)
      0.04868      0.02831     -0.18099
      0.02768      0.15179      0.19986
     -0.18160      0.20033      0.15750
  FORCES: max atom, RMS     0.268317    0.099801
  FORCE total and by dimension    1.041957    0.258064
  Stress total and by dimension    0.444518    0.200333
 Steepest descent step on ions:
 trial-energy change:   -0.008359  1 .order   -0.007591   -0.025262    0.010080
  (g-gl).g = 0.253E-01      g.g   = 0.253E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.249E-01   g(Stress)= 0.399E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.73989  (harmonic =   0.71479) maximal distance =0.00590363
 next E    = -1002.773365   (d E  =  -0.00966)


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


    WAVPRE:  cpu time      0.0165: real time      0.0167
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0032: real time      0.0033

 real space projection operators:
  total allocation   :      44061.83 KBytes
  max/ min on nodes  :       1711.29        976.36

    ORTHCH:  cpu time      0.1568: real time      0.1571
    POTLOK:  cpu time      2.2348: real time      2.2406
    EDDIAG:  cpu time      0.4610: real time      0.4620
     LOOP+:  cpu time    422.0149: real time    423.1310


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




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


    TRIAL :  cpu time      2.5184: real time      2.5250
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5257: real time      2.5323

 eigenvalue-minimisations  :  2950
 total energy-change (2. order) : 0.3566547E-02  (-0.8230518E-01)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694663 magnetization      -0.0693145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63678.28938952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75046596
  PAW double counting   =     84631.53202736   -92064.80100542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.14138363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76850052 eV

  energy without entropy =    -1002.76850052  energy(sigma->0) =    -1002.76850052


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




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


    TRIAL :  cpu time      2.9672: real time      2.9750
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9684: real time      2.9764

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.4971947E-02  (-0.4971946E-02)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694663 magnetization      -0.0693145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63678.28938952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75046596
  PAW double counting   =     84631.53202736   -92064.80100542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.14635557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77347247 eV

  energy without entropy =    -1002.77347247  energy(sigma->0) =    -1002.77347247


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




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


    TRIAL :  cpu time      3.2761: real time      3.2846
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2774: real time      3.2862

 eigenvalue-minimisations  :  3820
 total energy-change (2. order) :-0.2670369E-03  (-0.2670372E-03)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694663 magnetization      -0.0693145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63678.28938952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75046596
  PAW double counting   =     84631.53202736   -92064.80100542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.14662261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77373950 eV

  energy without entropy =    -1002.77373950  energy(sigma->0) =    -1002.77373950


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




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


    TRIAL :  cpu time      3.4159: real time      3.4248
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4172: real time      3.4262

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.2927988E-04  (-0.2928084E-04)
 number of electron     770.9999966 magnetization       1.0000001
 augmentation part      164.1694663 magnetization      -0.0693145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63678.28938952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75046596
  PAW double counting   =     84631.53202736   -92064.80100542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.14665189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77376878 eV

  energy without entropy =    -1002.77376878  energy(sigma->0) =    -1002.77376878


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




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


    TRIAL :  cpu time      3.1679: real time      3.1761
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1369: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      3.3060: real time      3.3150

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.3412948E-05  (-0.3412583E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1648877 magnetization      -0.0695679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63678.28938952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75046596
  PAW double counting   =     84631.53202736   -92064.80100542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.14665530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77377220 eV

  energy without entropy =    -1002.77377220  energy(sigma->0) =    -1002.77377220


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




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


    POTLOK:  cpu time      0.4222: real time      0.4231
    SETDIJ:  cpu time      1.7859: real time      1.7905
    TRIAL :  cpu time      1.8340: real time      1.8392
    CORREC:  cpu time      3.0501: real time      3.0582
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2303: real time      7.2499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7972299E-03  (-0.3301325E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1636412 magnetization      -0.0695827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63681.60453357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92991991
  PAW double counting   =     84626.65902312   -92059.68900415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.24916500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77297497 eV

  energy without entropy =    -1002.77297497  energy(sigma->0) =    -1002.77297497


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




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


    POTLOK:  cpu time      0.4228: real time      0.4238
    SETDIJ:  cpu time      1.7779: real time      1.7825
    TRIAL :  cpu time      1.7267: real time      1.7315
    CORREC:  cpu time      3.0790: real time      3.0872
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1442: real time      7.1635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3555045E-04  (-0.1538357E-03)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1641615 magnetization      -0.0694623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63681.22247812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.91177247
  PAW double counting   =     84626.59789065   -92059.51785826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.72312199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77301052 eV

  energy without entropy =    -1002.77301052  energy(sigma->0) =    -1002.77301052


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




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


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.7686: real time      1.7731
    TRIAL :  cpu time      1.7233: real time      1.7282
    CORREC:  cpu time      3.0872: real time      3.0954
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1407: real time      7.1599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320194E-03  (-0.2365130E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1634776 magnetization      -0.0695066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63680.28212910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84969092
  PAW double counting   =     84628.64583360   -92061.74382265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.42350005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77314254 eV

  energy without entropy =    -1002.77314254  energy(sigma->0) =    -1002.77314254


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




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


    POTLOK:  cpu time      0.4432: real time      0.4444
    SETDIJ:  cpu time      1.7969: real time      1.8014
    TRIAL :  cpu time      1.7849: real time      1.7899
    CORREC:  cpu time      3.2134: real time      3.2218
    CHARGE:  cpu time      0.1517: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.3909: real time      7.4109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327625E-04  (-0.3619003E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1598535 magnetization      -0.0696632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63680.23562288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84515907
  PAW double counting   =     84628.98580330   -92062.10046459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.44881546
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77315581 eV

  energy without entropy =    -1002.77315581  energy(sigma->0) =    -1002.77315581


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




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


    POTLOK:  cpu time      0.4247: real time      0.4257
    SETDIJ:  cpu time      1.7788: real time      1.7833
    TRIAL :  cpu time      1.8376: real time      1.8427
    CORREC:  cpu time      3.1258: real time      3.1340
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3051: real time      7.3247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2905639E-04  (-0.2624110E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1595903 magnetization      -0.0696144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99046669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83289942
  PAW double counting   =     84629.24603951   -92062.23253884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.80990299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77318487 eV

  energy without entropy =    -1002.77318487  energy(sigma->0) =    -1002.77318487


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




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


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.7779: real time      1.7825
    TRIAL :  cpu time      1.7470: real time      1.7520
    CORREC:  cpu time      3.0594: real time      3.0674
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1462: real time      7.1653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3545044E-04  (-0.3022642E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1601243 magnetization      -0.0694683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63680.04683324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83435818
  PAW double counting   =     84629.56019403   -92062.60246599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69925803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77322032 eV

  energy without entropy =    -1002.77322032  energy(sigma->0) =    -1002.77322032


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




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


    POTLOK:  cpu time      0.4240: real time      0.4250
    SETDIJ:  cpu time      1.7833: real time      1.7879
    TRIAL :  cpu time      1.7142: real time      1.7191
    CORREC:  cpu time      3.0795: real time      3.0876
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1382: real time      7.1576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5886379E-04  (-0.2478230E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1616749 magnetization      -0.0695057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.83157796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82562034
  PAW double counting   =     84629.44360618   -92062.48638077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.90533170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77327918 eV

  energy without entropy =    -1002.77327918  energy(sigma->0) =    -1002.77327918


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




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


    POTLOK:  cpu time      0.4242: real time      0.4254
    SETDIJ:  cpu time      1.7960: real time      1.8005
    TRIAL :  cpu time      1.8139: real time      1.8189
    CORREC:  cpu time      3.1083: real time      3.1165
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2816: real time      7.3012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601849E-04  (-0.1016517E-04)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1627754 magnetization      -0.0695483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.91020922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82893101
  PAW double counting   =     84629.45381621   -92062.56378126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.76284668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77330520 eV

  energy without entropy =    -1002.77330520  energy(sigma->0) =    -1002.77330520


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




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


    POTLOK:  cpu time      0.4363: real time      0.4376
    SETDIJ:  cpu time      1.8007: real time      1.8053
    TRIAL :  cpu time      1.7451: real time      1.7497
    CORREC:  cpu time      3.1559: real time      3.1643
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2757: real time      7.2953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257953E-04  (-0.6631047E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1641475 magnetization      -0.0695611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.86514053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82755737
  PAW double counting   =     84629.27566127   -92062.38745136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.80472927
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331778 eV

  energy without entropy =    -1002.77331778  energy(sigma->0) =    -1002.77331778


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




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


    POTLOK:  cpu time      0.4232: real time      0.4242
    SETDIJ:  cpu time      1.8071: real time      1.8118
    TRIAL :  cpu time      1.8070: real time      1.8119
    CORREC:  cpu time      3.1517: real time      3.1601
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3267: real time      7.3464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5790003E-05  (-0.3758331E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1648550 magnetization      -0.0695459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.88541641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82906191
  PAW double counting   =     84629.15125601   -92062.28578532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.76322449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332357 eV

  energy without entropy =    -1002.77332357  energy(sigma->0) =    -1002.77332357


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




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


    POTLOK:  cpu time      0.4250: real time      0.4262
    SETDIJ:  cpu time      1.8044: real time      1.8088
    TRIAL :  cpu time      1.7190: real time      1.7237
    CORREC:  cpu time      3.0521: real time      3.0603
    CHARGE:  cpu time      0.1423: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time      7.1438: real time      7.1629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6747432E-06  (-0.1097367E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1648140 magnetization      -0.0695363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.93362973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83163812
  PAW double counting   =     84629.11345791   -92062.26519446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.70038081
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332425 eV

  energy without entropy =    -1002.77332425  energy(sigma->0) =    -1002.77332425


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




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


    POTLOK:  cpu time      0.4305: real time      0.4317
    SETDIJ:  cpu time      1.7811: real time      1.7855
    TRIAL :  cpu time      1.8586: real time      1.8638
    CORREC:  cpu time      3.3230: real time      3.3318
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.5333: real time      7.5537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1265958E-05  (-0.6231743E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646713 magnetization      -0.0695339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.94293307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83236576
  PAW double counting   =     84629.09359342   -92062.23771853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69941529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332298 eV

  energy without entropy =    -1002.77332298  energy(sigma->0) =    -1002.77332298


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




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


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.7878: real time      1.7923
    TRIAL :  cpu time      1.7376: real time      1.7425
    CORREC:  cpu time      3.1395: real time      3.1477
    CHARGE:  cpu time      0.1450: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.2521: real time      7.2713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7994386E-06  (-0.4278992E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646009 magnetization      -0.0695316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.94529755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83263029
  PAW double counting   =     84629.09009301   -92062.22696771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.70456495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332218 eV

  energy without entropy =    -1002.77332218  energy(sigma->0) =    -1002.77332218


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




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


    POTLOK:  cpu time      0.4284: real time      0.4297
    SETDIJ:  cpu time      1.8028: real time      1.8072
    TRIAL :  cpu time      1.7278: real time      1.7326
    CORREC:  cpu time      3.1083: real time      3.1165
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2047: real time      7.2241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7285707E-06  (-0.3839611E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645517 magnetization      -0.0695298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.95160697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83302231
  PAW double counting   =     84629.09237092   -92062.22640570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.70148675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332145 eV

  energy without entropy =    -1002.77332145  energy(sigma->0) =    -1002.77332145


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




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


    POTLOK:  cpu time      0.4224: real time      0.4236
    SETDIJ:  cpu time      1.7865: real time      1.7911
    TRIAL :  cpu time      1.7157: real time      1.7202
    CORREC:  cpu time      3.0560: real time      3.0640
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.1214: real time      7.1404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5649199E-06  (-0.3504135E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645199 magnetization      -0.0695283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.95686562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83335902
  PAW double counting   =     84629.09394296   -92062.22579236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69874961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332089 eV

  energy without entropy =    -1002.77332089  energy(sigma->0) =    -1002.77332089


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




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


    POTLOK:  cpu time      0.4456: real time      0.4468
    SETDIJ:  cpu time      1.7923: real time      1.7969
    TRIAL :  cpu time      1.7774: real time      1.7821
    CORREC:  cpu time      3.1012: real time      3.1095
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.2579: real time      7.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4515168E-06  (-0.3228684E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645009 magnetization      -0.0695271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.96148273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83365719
  PAW double counting   =     84629.09526212   -92062.22557564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69596611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332044 eV

  energy without entropy =    -1002.77332044  energy(sigma->0) =    -1002.77332044


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




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


    POTLOK:  cpu time      0.4894: real time      0.4906
    SETDIJ:  cpu time      1.8055: real time      1.8101
    TRIAL :  cpu time      1.7601: real time      1.7650
    CORREC:  cpu time      3.0961: real time      3.1041
    CHARGE:  cpu time      0.1667: real time      0.1671
    --------------------------------------------
      LOOP:  cpu time      7.3185: real time      7.3382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3703608E-06  (-0.2980098E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1644912 magnetization      -0.0695261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.96554563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83392201
  PAW double counting   =     84629.09637865   -92062.22563817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69322166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332007 eV

  energy without entropy =    -1002.77332007  energy(sigma->0) =    -1002.77332007


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




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


    POTLOK:  cpu time      0.4739: real time      0.4753
    SETDIJ:  cpu time      1.7817: real time      1.7861
    TRIAL :  cpu time      1.7139: real time      1.7187
    CORREC:  cpu time      3.0483: real time      3.0563
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1559: real time      7.1753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3125751E-06  (-0.2753375E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1644881 magnetization      -0.0695254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.96913520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83415774
  PAW double counting   =     84629.09733899   -92062.22591117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.69055484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331975 eV

  energy without entropy =    -1002.77331975  energy(sigma->0) =    -1002.77331975


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




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


    POTLOK:  cpu time      0.4239: real time      0.4251
    SETDIJ:  cpu time      1.7884: real time      1.7928
    TRIAL :  cpu time      1.7163: real time      1.7211
    CORREC:  cpu time      3.0450: real time      3.0531
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.1111: real time      7.1300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2727320E-06  (-0.2538147E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1644895 magnetization      -0.0695248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.97229127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83436678
  PAW double counting   =     84629.09816011   -92062.22630705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68803278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331948 eV

  energy without entropy =    -1002.77331948  energy(sigma->0) =    -1002.77331948


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




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


    POTLOK:  cpu time      0.4234: real time      0.4246
    SETDIJ:  cpu time      1.7808: real time      1.7854
    TRIAL :  cpu time      1.7396: real time      1.7442
    CORREC:  cpu time      3.0908: real time      3.0989
    CHARGE:  cpu time      0.1596: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.1950: real time      7.2145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2456363E-06  (-0.2340103E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1644939 magnetization      -0.0695244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.97505056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83455111
  PAW double counting   =     84629.09886943   -92062.22677868
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68569526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331923 eV

  energy without entropy =    -1002.77331923  energy(sigma->0) =    -1002.77331923


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




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


    POTLOK:  cpu time      0.4830: real time      0.4842
    SETDIJ:  cpu time      1.8161: real time      1.8207
    TRIAL :  cpu time      1.7247: real time      1.7295
    CORREC:  cpu time      3.0911: real time      3.0993
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.2624: real time      7.2816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2270099E-06  (-0.2162456E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645006 magnetization      -0.0695241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.97745435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83471309
  PAW double counting   =     84629.09946225   -92062.22725984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68356488
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331901 eV

  energy without entropy =    -1002.77331901  energy(sigma->0) =    -1002.77331901


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




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


    POTLOK:  cpu time      0.5025: real time      0.5037
    SETDIJ:  cpu time      1.7794: real time      1.7840
    TRIAL :  cpu time      1.7370: real time      1.7418
    CORREC:  cpu time      3.0488: real time      3.0568
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.2132: real time      7.2322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2143643E-06  (-0.2017429E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645089 magnetization      -0.0695238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.97954517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83485574
  PAW double counting   =     84629.09990046   -92062.22767679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68163776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331879 eV

  energy without entropy =    -1002.77331879  energy(sigma->0) =    -1002.77331879


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




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


    POTLOK:  cpu time      0.4548: real time      0.4561
    SETDIJ:  cpu time      1.8255: real time      1.8300
    TRIAL :  cpu time      1.7169: real time      1.7218
    CORREC:  cpu time      3.0806: real time      3.0887
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2155: real time      7.2349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2036104E-06  (-0.1905396E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645187 magnetization      -0.0695236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98138872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83498289
  PAW double counting   =     84629.10018335   -92062.22800204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67987881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331859 eV

  energy without entropy =    -1002.77331859  energy(sigma->0) =    -1002.77331859


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




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


    POTLOK:  cpu time      0.4250: real time      0.4262
    SETDIJ:  cpu time      1.7960: real time      1.8006
    TRIAL :  cpu time      1.7759: real time      1.7806
    CORREC:  cpu time      3.0985: real time      3.1066
    CHARGE:  cpu time      0.1498: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.2461: real time      7.2655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1932785E-06  (-0.1817530E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645299 magnetization      -0.0695235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98304584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83509805
  PAW double counting   =     84629.10032989   -92062.22824262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67824260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331840 eV

  energy without entropy =    -1002.77331840  energy(sigma->0) =    -1002.77331840


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




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


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.9947: real time      1.9998
    TRIAL :  cpu time      1.7857: real time      1.7907
    CORREC:  cpu time      3.0822: real time      3.0903
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4508: real time      7.4705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1826993E-06  (-0.1736188E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645424 magnetization      -0.0695233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98455260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83520338
  PAW double counting   =     84629.10036093   -92062.22842245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67669221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331821 eV

  energy without entropy =    -1002.77331821  energy(sigma->0) =    -1002.77331821


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




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


    POTLOK:  cpu time      0.4945: real time      0.4959
    SETDIJ:  cpu time      1.7686: real time      1.7730
    TRIAL :  cpu time      1.7233: real time      1.7280
    CORREC:  cpu time      3.0571: real time      3.0652
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.2112: real time      7.2307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1726876E-06  (-0.1668920E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645559 magnetization      -0.0695230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98591587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83529918
  PAW double counting   =     84629.10032080   -92062.22857909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67522779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331804 eV

  energy without entropy =    -1002.77331804  energy(sigma->0) =    -1002.77331804


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




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


    POTLOK:  cpu time      0.5022: real time      0.5036
    SETDIJ:  cpu time      1.8121: real time      1.8167
    TRIAL :  cpu time      1.7223: real time      1.7268
    CORREC:  cpu time      3.0502: real time      3.0582
    CHARGE:  cpu time      0.1367: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2241: real time      7.2460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1617300E-06  (-0.1604465E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645705 magnetization      -0.0695228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98714222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83538603
  PAW double counting   =     84629.10026299   -92062.22876160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67384779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331788 eV

  energy without entropy =    -1002.77331788  energy(sigma->0) =    -1002.77331788


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




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


    POTLOK:  cpu time      0.4257: real time      0.4268
    SETDIJ:  cpu time      1.7794: real time      1.7840
    TRIAL :  cpu time      1.7998: real time      1.8048
    CORREC:  cpu time      3.1081: real time      3.1163
    CHARGE:  cpu time      0.1578: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.2716: real time      7.2912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1516019E-06  (-0.1544504E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1645861 magnetization      -0.0695225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98823304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83546423
  PAW double counting   =     84629.10020738   -92062.22898727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67255375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331773 eV

  energy without entropy =    -1002.77331773  energy(sigma->0) =    -1002.77331773


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




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


    POTLOK:  cpu time      0.4436: real time      0.4446
    SETDIJ:  cpu time      1.7911: real time      1.7957
    TRIAL :  cpu time      1.8302: real time      1.8352
    CORREC:  cpu time      3.0551: real time      3.0633
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2592: real time      7.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1404987E-06  (-0.1492934E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646026 magnetization      -0.0695222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98918384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83553365
  PAW double counting   =     84629.10019028   -92062.22929127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67135114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331759 eV

  energy without entropy =    -1002.77331759  energy(sigma->0) =    -1002.77331759


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




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


    POTLOK:  cpu time      0.4242: real time      0.4254
    SETDIJ:  cpu time      1.8139: real time      1.8184
    TRIAL :  cpu time      1.7824: real time      1.7874
    CORREC:  cpu time      3.0488: real time      3.0567
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2073: real time      7.2268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1278677E-06  (-0.1454274E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646203 magnetization      -0.0695219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99000410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83559494
  PAW double counting   =     84629.10022954   -92062.22969303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67022955
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331746 eV

  energy without entropy =    -1002.77331746  energy(sigma->0) =    -1002.77331746


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




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


    POTLOK:  cpu time      0.4264: real time      0.4276
    SETDIJ:  cpu time      1.7854: real time      1.7900
    TRIAL :  cpu time      1.7184: real time      1.7229
    CORREC:  cpu time      3.0538: real time      3.0618
    CHARGE:  cpu time      0.1370: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.1219: real time      7.1411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130538E-06  (-0.1407112E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646391 magnetization      -0.0695215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99068925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83564786
  PAW double counting   =     84629.10037149   -92062.23024136
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66919082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331735 eV

  energy without entropy =    -1002.77331735  energy(sigma->0) =    -1002.77331735


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




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


    POTLOK:  cpu time      0.4277: real time      0.4287
    SETDIJ:  cpu time      1.7639: real time      1.7685
    TRIAL :  cpu time      1.7238: real time      1.7283
    CORREC:  cpu time      3.0601: real time      3.0682
    CHARGE:  cpu time      0.1483: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.1247: real time      7.1437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9885116E-07  (-0.1369353E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646587 magnetization      -0.0695211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99123515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83569191
  PAW double counting   =     84629.10064054   -92062.23096396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66823531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331725 eV

  energy without entropy =    -1002.77331725  energy(sigma->0) =    -1002.77331725


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




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


    POTLOK:  cpu time      0.4500: real time      0.4511
    SETDIJ:  cpu time      1.7762: real time      1.7808
    TRIAL :  cpu time      1.8350: real time      1.8400
    CORREC:  cpu time      3.1605: real time      3.1687
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3604: real time      7.3801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8087954E-07  (-0.1303385E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646786 magnetization      -0.0695208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99160817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83572557
  PAW double counting   =     84629.10100042   -92062.23181399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66740573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331717 eV

  energy without entropy =    -1002.77331717  energy(sigma->0) =    -1002.77331717


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




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


    POTLOK:  cpu time      0.4278: real time      0.4288
    SETDIJ:  cpu time      1.7846: real time      1.7892
    TRIAL :  cpu time      1.7899: real time      1.7949
    CORREC:  cpu time      3.0799: real time      3.0881
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2203: real time      7.2397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6811752E-07  (-0.1270374E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1646977 magnetization      -0.0695205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99184856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83574967
  PAW double counting   =     84629.10152926   -92062.23287168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66666052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331710 eV

  energy without entropy =    -1002.77331710  energy(sigma->0) =    -1002.77331710


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




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


    POTLOK:  cpu time      0.4259: real time      0.4271
    SETDIJ:  cpu time      1.7931: real time      1.7975
    TRIAL :  cpu time      1.7780: real time      1.7828
    CORREC:  cpu time      3.0712: real time      3.0793
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2060: real time      7.2252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4489266E-07  (-0.1255089E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1647165 magnetization      -0.0695202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99188152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83576166
  PAW double counting   =     84629.10202651   -92062.23386938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66613905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331705 eV

  energy without entropy =    -1002.77331705  energy(sigma->0) =    -1002.77331705


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




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


    POTLOK:  cpu time      0.4265: real time      0.4277
    SETDIJ:  cpu time      1.7615: real time      1.7660
    TRIAL :  cpu time      1.7138: real time      1.7184
    CORREC:  cpu time      3.0527: real time      3.0608
    CHARGE:  cpu time      0.1368: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.0924: real time      7.1115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2536399E-07  (-0.1303418E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1647359 magnetization      -0.0695199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99191074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83576999
  PAW double counting   =     84629.10268126   -92062.23506578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66557648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331703 eV

  energy without entropy =    -1002.77331703  energy(sigma->0) =    -1002.77331703


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




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


    POTLOK:  cpu time      0.4270: real time      0.4280
    SETDIJ:  cpu time      1.7747: real time      1.7793
    TRIAL :  cpu time      1.7778: real time      1.7827
    CORREC:  cpu time      3.0724: real time      3.0804
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.1964: real time      7.2157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3055902E-08  (-0.1313365E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1647572 magnetization      -0.0695197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99170181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83576693
  PAW double counting   =     84629.10328315   -92062.23618790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66526212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331703 eV

  energy without entropy =    -1002.77331703  energy(sigma->0) =    -1002.77331703


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




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


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.7680: real time      1.7726
    TRIAL :  cpu time      1.8102: real time      1.8152
    CORREC:  cpu time      3.1807: real time      3.1891
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.3369: real time      7.3565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151056E-07  (-0.3135985E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1648248 magnetization      -0.0695190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99159650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83576581
  PAW double counting   =     84629.10402257   -92062.23757780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66471585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331704 eV

  energy without entropy =    -1002.77331704  energy(sigma->0) =    -1002.77331704


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




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


    POTLOK:  cpu time      0.4311: real time      0.4323
    SETDIJ:  cpu time      1.7982: real time      1.8026
    TRIAL :  cpu time      1.8042: real time      1.8092
    CORREC:  cpu time      3.1152: real time      3.1234
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2863: real time      7.3058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031440E-06  (-0.1692698E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1648523 magnetization      -0.0695188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.99069063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83573528
  PAW double counting   =     84629.10634360   -92062.24184601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66364410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331714 eV

  energy without entropy =    -1002.77331714  energy(sigma->0) =    -1002.77331714


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




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


    POTLOK:  cpu time      0.4248: real time      0.4260
    SETDIJ:  cpu time      1.8035: real time      1.8081
    TRIAL :  cpu time      1.7210: real time      1.7255
    CORREC:  cpu time      3.0532: real time      3.0616
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.1442: real time      7.1632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1106237E-06  (-0.3853914E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1649530 magnetization      -0.0695180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98989967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83569821
  PAW double counting   =     84629.10722212   -92062.24355979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66356286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331725 eV

  energy without entropy =    -1002.77331725  energy(sigma->0) =    -1002.77331725


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




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


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.7901: real time      1.7946
    TRIAL :  cpu time      1.8299: real time      1.8348
    CORREC:  cpu time      3.1187: real time      3.1268
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3383: real time      7.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487075E-06  (-0.1864850E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1649718 magnetization      -0.0695180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98701890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83555835
  PAW double counting   =     84629.11095006   -92062.25039055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66320129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331760 eV

  energy without entropy =    -1002.77331760  energy(sigma->0) =    -1002.77331760


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




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


    POTLOK:  cpu time      0.4328: real time      0.4338
    SETDIJ:  cpu time      1.7885: real time      1.7931
    TRIAL :  cpu time      1.7344: real time      1.7393
    CORREC:  cpu time      3.1320: real time      3.1403
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2255: real time      7.2447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584558E-06  (-0.2432406E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1650322 magnetization      -0.0695175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98629246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83552102
  PAW double counting   =     84629.11146161   -92062.25148991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66330275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331776 eV

  energy without entropy =    -1002.77331776  energy(sigma->0) =    -1002.77331776


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




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


    POTLOK:  cpu time      0.4266: real time      0.4279
    SETDIJ:  cpu time      1.7809: real time      1.7853
    TRIAL :  cpu time      1.7283: real time      1.7333
    CORREC:  cpu time      3.1155: real time      3.1237
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1894: real time      7.2086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2062588E-06  (-0.1507987E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1654757 magnetization      -0.0695134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.98377894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83539227
  PAW double counting   =     84629.11390222   -92062.25579430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66382394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331796 eV

  energy without entropy =    -1002.77331796  energy(sigma->0) =    -1002.77331796


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




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


    POTLOK:  cpu time      0.4273: real time      0.4285
    SETDIJ:  cpu time      1.7827: real time      1.7873
    TRIAL :  cpu time      1.7239: real time      1.7285
    CORREC:  cpu time      3.0401: real time      3.0482
    CHARGE:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.1147: real time      7.1341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2581524E-05  (-0.3807902E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1667749 magnetization      -0.0695031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.96637159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83449937
  PAW double counting   =     84629.12972782   -92062.28564652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.66631437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332055 eV

  energy without entropy =    -1002.77332055  energy(sigma->0) =    -1002.77332055


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




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


    POTLOK:  cpu time      0.4293: real time      0.4303
    SETDIJ:  cpu time      1.7532: real time      1.7577
    TRIAL :  cpu time      1.7578: real time      1.7628
    CORREC:  cpu time      3.0832: real time      3.0915
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.1751: real time      7.1945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5232738E-05  (-0.3871267E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1670149 magnetization      -0.0695011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.91167559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83169410
  PAW double counting   =     84629.17723026   -92062.37359205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67776723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332578 eV

  energy without entropy =    -1002.77332578  energy(sigma->0) =    -1002.77332578


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




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


    POTLOK:  cpu time      0.4951: real time      0.4962
    SETDIJ:  cpu time      1.8306: real time      1.8353
    TRIAL :  cpu time      1.7305: real time      1.7354
    CORREC:  cpu time      3.0947: real time      3.1029
    CHARGE:  cpu time      0.1624: real time      0.1628
    --------------------------------------------
      LOOP:  cpu time      7.3140: real time      7.3341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015724E-07  (-0.2667917E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1671074 magnetization      -0.0695003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.90103838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83114990
  PAW double counting   =     84629.18571910   -92062.38959368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68034746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332579 eV

  energy without entropy =    -1002.77332579  energy(sigma->0) =    -1002.77332579


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




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


    POTLOK:  cpu time      0.4464: real time      0.4477
    SETDIJ:  cpu time      1.7800: real time      1.7844
    TRIAL :  cpu time      1.7297: real time      1.7347
    CORREC:  cpu time      3.1015: real time      3.1098
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1962: real time      7.2158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076267E-06  (-0.2210482E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1671798 magnetization      -0.0695000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.89626740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83090708
  PAW double counting   =     84629.18877156   -92062.39559127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68193070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332600 eV

  energy without entropy =    -1002.77332600  energy(sigma->0) =    -1002.77332600


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




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


    POTLOK:  cpu time      0.4264: real time      0.4276
    SETDIJ:  cpu time      1.7870: real time      1.7915
    TRIAL :  cpu time      1.7188: real time      1.7235
    CORREC:  cpu time      3.0548: real time      3.0628
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1248: real time      7.1441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580062E-06  (-0.8635452E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676248 magnetization      -0.0695012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.89072914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83062792
  PAW double counting   =     84629.19095355   -92062.40011190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.68485151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332635 eV

  energy without entropy =    -1002.77332635  energy(sigma->0) =    -1002.77332635


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




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


    POTLOK:  cpu time      0.4262: real time      0.4274
    SETDIJ:  cpu time      1.7897: real time      1.7943
    TRIAL :  cpu time      1.7733: real time      1.7781
    CORREC:  cpu time      3.0862: real time      3.0946
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.2209: real time      7.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8730320E-05  (-0.8260262E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676287 magnetization      -0.0694993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.83915978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82804685
  PAW double counting   =     84629.20431074   -92062.42742209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71987808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77331762 eV

  energy without entropy =    -1002.77331762  energy(sigma->0) =    -1002.77331762


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




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


    POTLOK:  cpu time      0.4442: real time      0.4452
    SETDIJ:  cpu time      1.8857: real time      1.8906
    TRIAL :  cpu time      1.7349: real time      1.7398
    CORREC:  cpu time      3.0987: real time      3.1070
    CHARGE:  cpu time      0.1659: real time      0.1663
    --------------------------------------------
      LOOP:  cpu time      7.3304: real time      7.3500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8144212E-05  (-0.2357950E-05)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676161 magnetization      -0.0695001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.84111233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82813378
  PAW double counting   =     84629.20510896   -92062.42884122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71739970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332577 eV

  energy without entropy =    -1002.77332577  energy(sigma->0) =    -1002.77332577


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




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


    POTLOK:  cpu time      0.5031: real time      0.5045
    SETDIJ:  cpu time      1.7759: real time      1.7803
    TRIAL :  cpu time      1.7269: real time      1.7317
    CORREC:  cpu time      3.1290: real time      3.1373
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.2804: real time      7.3001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2285247E-05  (-0.1197694E-06)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676141 magnetization      -0.0694998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.84092474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82813768
  PAW double counting   =     84629.20344032   -92062.42649800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71826804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332805 eV

  energy without entropy =    -1002.77332805  energy(sigma->0) =    -1002.77332805


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




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


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.8132: real time      1.8179
    TRIAL :  cpu time      1.7225: real time      1.7270
    CORREC:  cpu time      3.0689: real time      3.0771
    EDDIAG:  cpu time      0.4591: real time      0.4605
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.6577: real time      7.6783

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5272159E-07  (-0.6784195E-07)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676105 magnetization      -0.0694996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.94036441
  Ewald energy   TEWEN  =     -6004.03642129
  -Hartree energ DENC   =    -63679.84141759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82816134
  PAW double counting   =     84629.20337218   -92062.42643964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71778913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77332811 eV

  energy without entropy =    -1002.77332811  energy(sigma->0) =    -1002.77332811


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


  average scaling for gradient   0.6976


 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 -86.7982       2 -54.9071       3 -51.8201       4 -55.2394       5 -55.1958
       6 -50.7649       7 -50.6284       8 -52.0943       9 -50.2690      10-103.7007
      11-105.2027      12-103.9219      13-104.8452      14-105.3892      15-103.9520
      16-105.2432      17-106.3280      18-105.7926      19-105.4253      20-105.5117
      21-105.3553      22-104.2954      23-105.5153      24 -85.3562      25 -85.5065
      26 -86.4114      27 -85.3127      28 -85.3657      29 -85.7556      30 -85.3002
      31 -83.8010      32 -87.3288      33 -85.5746      34 -84.4498      35 -85.3154
      36 -85.5298      37 -86.2924      38-126.0549      39-122.9867      40-125.6160
      41-126.6186      42-127.8886      43-125.5921      44-125.4522      45-124.9850
      46-122.3148      47-123.3891      48-127.4085      49-125.3429      50-125.6569
      51-125.5799      52-125.3932      53-124.8990      54-124.2501      55-123.0734
      56-123.3150      57-122.5684      58-125.4018      59-126.5802      60-127.3391
      61-125.4361      62-125.5851      63-125.3589      64-124.2562      65-125.3940
      66-125.1077      67-125.1337      68-125.4502      69-122.5448      70-125.5935
      71-127.8071      72-122.5182      73-126.2537      74-123.6525      75-123.1532
      76-125.0199      77-127.6598      78-126.8431      79-126.7964      80-122.8165
      81-126.9650      82-124.3241      83-122.5677      84-126.0071      85-123.6299
      86-125.4409      87-125.9406      88-125.4516      89-125.5272      90-124.0178
      91-125.5752      92-123.6992      93-123.1201      94-126.7858      95-127.1897
      96-125.4664      97-125.3590      98-123.9752      99-124.9455     100-126.1214
     101-125.0595     102-126.9638     103-126.7956     104-127.0896     105-122.2986
     106-123.9214     107-125.6423     108-124.7037     109-123.3231
 
 
 
 E-fermi :   0.2492     XC(G=0):  -6.7203     alpha+bet : -6.1678

 Fermi energy:         0.2491759803

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1917      1.00000
      2    -141.1519      1.00000
      3    -140.8594      1.00000
      4    -138.0301      1.00000
      5    -137.7427      1.00000
      6    -136.6985      1.00000
      7    -136.5547      1.00000
      8    -136.1988      1.00000
      9    -114.0343      1.00000
     10    -107.1538      1.00000
     11    -106.6183      1.00000
     12    -106.3400      1.00000
     13    -106.3375      1.00000
     14    -106.2476      1.00000
     15    -106.2141      1.00000
     16    -106.1765      1.00000
     17    -106.0660      1.00000
     18    -106.0258      1.00000
     19    -105.6673      1.00000
     20    -105.1170      1.00000
     21    -104.7741      1.00000
     22    -104.7492      1.00000
     23    -104.5239      1.00000
     24     -95.4372      1.00000
     25     -95.4079      1.00000
     26     -95.3972      1.00000
     27     -95.3876      1.00000
     28     -95.3759      1.00000
     29     -95.3436      1.00000
     30     -95.1098      1.00000
     31     -95.0725      1.00000
     32     -95.0568      1.00000
     33     -92.3224      1.00000
     34     -92.2130      1.00000
     35     -92.1991      1.00000
     36     -92.0363      1.00000
     37     -91.9259      1.00000
     38     -91.9077      1.00000
     39     -90.9239      1.00000
     40     -90.9149      1.00000
     41     -90.9007      1.00000
     42     -90.8015      1.00000
     43     -90.7679      1.00000
     44     -90.7389      1.00000
     45     -90.4253      1.00000
     46     -90.4147      1.00000
     47     -90.4030      1.00000
     48     -69.9910      1.00000
     49     -69.9657      1.00000
     50     -69.9397      1.00000
     51     -66.9233      1.00000
     52     -66.8754      1.00000
     53     -66.8465      1.00000
     54     -66.3705      1.00000
     55     -66.3565      1.00000
     56     -66.3116      1.00000
     57     -66.1117      1.00000
     58     -66.0965      1.00000
     59     -66.0807      1.00000
     60     -66.0640      1.00000
     61     -66.0239      1.00000
     62     -66.0179      1.00000
     63     -66.0096      1.00000
     64     -65.9867      1.00000
     65     -65.9663      1.00000
     66     -65.9564      1.00000
     67     -65.9398      1.00000
     68     -65.9314      1.00000
     69     -65.9267      1.00000
     70     -65.9045      1.00000
     71     -65.8470      1.00000
     72     -65.8464      1.00000
     73     -65.7920      1.00000
     74     -65.7909      1.00000
     75     -65.7699      1.00000
     76     -65.7449      1.00000
     77     -65.6971      1.00000
     78     -65.4210      1.00000
     79     -65.3957      1.00000
     80     -65.3712      1.00000
     81     -64.8974      1.00000
     82     -64.8555      1.00000
     83     -64.7825      1.00000
     84     -64.5522      1.00000
     85     -64.5281      1.00000
     86     -64.5011      1.00000
     87     -64.4797      1.00000
     88     -64.4535      1.00000
     89     -64.4198      1.00000
     90     -64.2893      1.00000
     91     -64.2592      1.00000
     92     -64.2073      1.00000
     93     -26.6789      1.00000
     94     -25.8821      1.00000
     95     -25.8676      1.00000
     96     -25.3657      1.00000
     97     -25.1238      1.00000
     98     -25.0613      1.00000
     99     -25.0213      1.00000
    100     -24.8175      1.00000
    101     -24.7405      1.00000
    102     -24.7287      1.00000
    103     -24.5869      1.00000
    104     -24.5833      1.00000
    105     -24.4438      1.00000
    106     -24.1716      1.00000
    107     -23.9956      1.00000
    108     -23.8910      1.00000
    109     -23.7735      1.00000
    110     -23.4640      1.00000
    111     -23.2705      1.00000
    112     -23.2019      1.00000
    113     -23.1494      1.00000
    114     -23.1297      1.00000
    115     -23.0696      1.00000
    116     -23.0241      1.00000
    117     -23.0049      1.00000
    118     -22.9634      1.00000
    119     -22.8457      1.00000
    120     -22.8125      1.00000
    121     -22.7701      1.00000
    122     -22.6921      1.00000
    123     -22.5571      1.00000
    124     -22.4263      1.00000
    125     -22.3306      1.00000
    126     -22.2653      1.00000
    127     -22.2242      1.00000
    128     -22.1776      1.00000
    129     -22.1271      1.00000
    130     -22.1082      1.00000
    131     -22.0979      1.00000
    132     -22.0840      1.00000
    133     -22.0396      1.00000
    134     -21.9893      1.00000
    135     -21.9741      1.00000
    136     -21.9453      1.00000
    137     -21.8932      1.00000
    138     -21.7886      1.00000
    139     -21.7565      1.00000
    140     -21.7360      1.00000
    141     -21.5257      1.00000
    142     -21.3249      1.00000
    143     -21.1662      1.00000
    144     -20.8575      1.00000
    145     -20.8074      1.00000
    146     -20.7509      1.00000
    147     -20.6706      1.00000
    148     -20.6215      1.00000
    149     -20.3935      1.00000
    150     -20.3476      1.00000
    151     -19.9695      1.00000
    152     -19.8914      1.00000
    153     -19.8741      1.00000
    154     -19.7900      1.00000
    155     -19.5423      1.00000
    156     -19.3153      1.00000
    157     -19.3028      1.00000
    158     -19.1230      1.00000
    159     -18.9816      1.00000
    160     -18.8781      1.00000
    161     -18.8216      1.00000
    162     -18.7899      1.00000
    163     -18.5770      1.00000
    164     -18.3924      1.00000
    165     -15.1680      1.00000
    166     -14.3529      1.00000
    167     -14.1198      1.00000
    168     -13.9123      1.00000
    169     -13.4053      1.00000
    170     -12.9325      1.00000
    171     -12.8033      1.00000
    172     -12.6311      1.00000
    173     -12.4496      1.00000
    174     -12.3186      1.00000
    175     -12.1314      1.00000
    176     -11.9795      1.00000
    177     -11.6356      1.00000
    178     -11.6349      1.00000
    179     -11.4778      1.00000
    180     -11.3621      1.00000
    181     -10.9910      1.00000
    182     -10.8263      1.00000
    183     -10.7173      1.00000
    184     -10.6698      1.00000
    185     -10.4881      1.00000
    186     -10.4274      1.00000
    187     -10.3486      1.00000
    188     -10.2496      1.00000
    189     -10.1326      1.00000
    190     -10.0949      1.00000
    191     -10.0091      1.00000
    192      -9.8701      1.00000
    193      -9.7877      1.00000
    194      -9.6729      1.00000
    195      -9.5836      1.00000
    196      -9.5032      1.00000
    197      -9.3923      1.00000
    198      -9.3384      1.00000
    199      -9.2728      1.00000
    200      -9.1376      1.00000
    201      -9.0415      1.00000
    202      -9.0134      1.00000
    203      -8.9954      1.00000
    204      -8.9239      1.00000
    205      -8.9091      1.00000
    206      -8.8853      1.00000
    207      -8.8498      1.00000
    208      -8.7906      1.00000
    209      -8.6873      1.00000
    210      -8.6310      1.00000
    211      -8.5647      1.00000
    212      -8.5476      1.00000
    213      -8.5199      1.00000
    214      -8.3714      1.00000
    215      -8.3582      1.00000
    216      -8.2968      1.00000
    217      -8.1069      1.00000
    218      -8.0448      1.00000
    219      -7.9563      1.00000
    220      -7.8742      1.00000
    221      -7.8494      1.00000
    222      -7.7741      1.00000
    223      -7.7215      1.00000
    224      -7.6880      1.00000
    225      -7.6615      1.00000
    226      -7.5986      1.00000
    227      -7.5637      1.00000
    228      -7.5257      1.00000
    229      -7.4611      1.00000
    230      -7.4214      1.00000
    231      -7.4108      1.00000
    232      -7.3477      1.00000
    233      -7.3366      1.00000
    234      -7.2848      1.00000
    235      -7.1830      1.00000
    236      -7.1012      1.00000
    237      -7.0030      1.00000
    238      -6.8772      1.00000
    239      -6.8598      1.00000
    240      -6.8193      1.00000
    241      -6.7406      1.00000
    242      -6.6961      1.00000
    243      -6.6372      1.00000
    244      -6.5892      1.00000
    245      -6.5414      1.00000
    246      -6.5066      1.00000
    247      -6.4726      1.00000
    248      -6.4067      1.00000
    249      -6.3863      1.00000
    250      -6.3620      1.00000
    251      -6.2774      1.00000
    252      -6.2508      1.00000
    253      -6.2339      1.00000
    254      -6.1946      1.00000
    255      -6.1554      1.00000
    256      -6.1369      1.00000
    257      -6.1029      1.00000
    258      -6.0767      1.00000
    259      -6.0231      1.00000
    260      -6.0037      1.00000
    261      -5.9933      1.00000
    262      -5.9666      1.00000
    263      -5.9456      1.00000
    264      -5.9276      1.00000
    265      -5.8867      1.00000
    266      -5.8660      1.00000
    267      -5.8458      1.00000
    268      -5.8329      1.00000
    269      -5.7934      1.00000
    270      -5.7745      1.00000
    271      -5.7576      1.00000
    272      -5.7161      1.00000
    273      -5.6829      1.00000
    274      -5.6575      1.00000
    275      -5.6359      1.00000
    276      -5.6033      1.00000
    277      -5.5896      1.00000
    278      -5.5708      1.00000
    279      -5.5400      1.00000
    280      -5.5110      1.00000
    281      -5.4790      1.00000
    282      -5.4532      1.00000
    283      -5.4339      1.00000
    284      -5.4145      1.00000
    285      -5.3857      1.00000
    286      -5.3703      1.00000
    287      -5.3598      1.00000
    288      -5.3419      1.00000
    289      -5.3246      1.00000
    290      -5.2832      1.00000
    291      -5.2711      1.00000
    292      -5.2363      1.00000
    293      -5.1782      1.00000
    294      -5.1356      1.00000
    295      -5.1217      1.00000
    296      -5.0946      1.00000
    297      -5.0452      1.00000
    298      -4.9904      1.00000
    299      -4.9759      1.00000
    300      -4.9150      1.00000
    301      -4.8543      1.00000
    302      -4.8392      1.00000
    303      -4.8076      1.00000
    304      -4.7224      1.00000
    305      -4.7081      1.00000
    306      -4.6605      1.00000
    307      -4.6384      1.00000
    308      -4.5396      1.00000
    309      -4.5210      1.00000
    310      -4.5002      1.00000
    311      -4.4531      1.00000
    312      -4.4258      1.00000
    313      -4.3874      1.00000
    314      -4.3717      1.00000
    315      -4.3469      1.00000
    316      -4.3059      1.00000
    317      -4.2802      1.00000
    318      -4.2489      1.00000
    319      -4.2426      1.00000
    320      -4.1826      1.00000
    321      -4.1620      1.00000
    322      -4.1281      1.00000
    323      -4.0899      1.00000
    324      -4.0650      1.00000
    325      -4.0410      1.00000
    326      -3.9768      1.00000
    327      -3.9345      1.00000
    328      -3.9297      1.00000
    329      -3.8934      1.00000
    330      -3.8753      1.00000
    331      -3.8568      1.00000
    332      -3.8281      1.00000
    333      -3.8259      1.00000
    334      -3.8098      1.00000
    335      -3.7653      1.00000
    336      -3.7344      1.00000
    337      -3.7036      1.00000
    338      -3.6879      1.00000
    339      -3.6405      1.00000
    340      -3.6312      1.00000
    341      -3.6019      1.00000
    342      -3.5782      1.00000
    343      -3.5085      1.00000
    344      -3.4812      1.00000
    345      -3.4190      1.00000
    346      -3.3483      1.00000
    347      -3.3324      1.00000
    348      -3.2921      1.00000
    349      -3.2309      1.00000
    350      -3.1578      1.00000
    351      -3.1538      1.00000
    352      -3.0899      1.00000
    353      -3.0817      1.00000
    354      -2.9961      1.00000
    355      -2.9255      1.00000
    356      -2.9142      1.00000
    357      -2.8667      1.00000
    358      -2.7997      1.00000
    359      -2.7758      1.00000
    360      -2.7600      1.00000
    361      -2.7173      1.00000
    362      -2.6776      1.00000
    363      -2.5670      1.00000
    364      -2.4956      1.00000
    365      -2.4743      1.00000
    366      -2.4354      1.00000
    367      -2.3743      1.00000
    368      -2.3346      1.00000
    369      -2.3097      1.00000
    370      -2.2101      1.00000
    371      -2.1421      1.00000
    372      -1.8751      1.00000
    373      -1.8181      1.00000
    374      -1.7827      1.00000
    375      -1.6541      1.00000
    376      -1.6319      1.00000
    377      -1.4829      1.00000
    378      -1.4385      1.00000
    379      -1.2994      1.00000
    380      -1.0259      1.00000
    381      -0.8162      1.00000
    382      -0.7898      1.00000
    383      -0.7589      1.00000
    384      -0.7555      1.00000
    385      -0.7417      1.00000
    386      -0.4575      1.00000
    387       3.1439      0.00000
    388       3.7111      0.00000
    389       3.8299      0.00000
    390       3.9195      0.00000
    391       4.3051      0.00000
    392       4.5300      0.00000
    393       4.6355      0.00000
    394       4.7761      0.00000
    395       4.8486      0.00000
    396       4.9052      0.00000
    397       4.9459      0.00000
    398       5.0506      0.00000
    399       5.1930      0.00000
    400       5.2336      0.00000
    401       5.4563      0.00000
    402       5.4902      0.00000
    403       5.4997      0.00000
    404       5.5645      0.00000
    405       5.6628      0.00000
    406       5.7092      0.00000
    407       5.7578      0.00000
    408       5.7720      0.00000
    409       5.9121      0.00000
    410       5.9566      0.00000
    411       5.9601      0.00000
    412       6.0096      0.00000
    413       6.0424      0.00000
    414       6.0986      0.00000
    415       6.1212      0.00000
    416       6.1948      0.00000
    417       6.2054      0.00000
    418       6.2764      0.00000
    419       6.3169      0.00000
    420       6.3725      0.00000
    421       6.4094      0.00000
    422       6.4583      0.00000
    423       6.4987      0.00000
    424       6.5341      0.00000
    425       6.5817      0.00000
    426       6.6135      0.00000
    427       6.6855      0.00000
    428       6.7056      0.00000
    429       6.7771      0.00000
    430       6.8325      0.00000
    431       6.8914      0.00000
    432       6.9342      0.00000
    433       6.9499      0.00000
    434       6.9891      0.00000
    435       6.9960      0.00000
    436       7.0871      0.00000
    437       7.0991      0.00000
    438       7.1529      0.00000
    439       7.1875      0.00000
    440       7.2439      0.00000
    441       7.2676      0.00000
    442       7.2930      0.00000
    443       7.3386      0.00000
    444       7.3708      0.00000
    445       7.3901      0.00000
    446       7.4311      0.00000
    447       7.4357      0.00000
    448       7.4699      0.00000
    449       7.4885      0.00000
    450       7.5275      0.00000
    451       7.5471      0.00000
    452       7.5792      0.00000
    453       7.5814      0.00000
    454       7.6192      0.00000
    455       7.6647      0.00000
    456       7.7041      0.00000
    457       7.7486      0.00000
    458       7.7651      0.00000
    459       7.7734      0.00000
    460       7.8031      0.00000
    461       7.8268      0.00000
    462       7.8677      0.00000
    463       7.8962      0.00000
    464       7.9272      0.00000
    465       7.9493      0.00000
    466       7.9913      0.00000
    467       8.0114      0.00000
    468       8.0297      0.00000
    469       8.0932      0.00000
    470       8.1241      0.00000
    471       8.1555      0.00000
    472       8.1641      0.00000
    473       8.2133      0.00000
    474       8.2229      0.00000
    475       8.2400      0.00000
    476       8.2845      0.00000
    477       8.3107      0.00000
    478       8.3454      0.00000
    479       8.3658      0.00000
    480       8.3997      0.00000
    481       8.4173      0.00000
    482       8.4426      0.00000
    483       8.4836      0.00000
    484       8.5392      0.00000
    485       8.5884      0.00000
    486       8.6196      0.00000
    487       8.6350      0.00000
    488       8.6830      0.00000
    489       8.6976      0.00000
    490       8.7380      0.00000
    491       8.7557      0.00000
    492       8.7701      0.00000
    493       8.7999      0.00000
    494       8.8671      0.00000
    495       8.8952      0.00000
    496       8.9077      0.00000
    497       8.9503      0.00000
    498       8.9993      0.00000
    499       9.0120      0.00000
    500       9.0849      0.00000
    501       9.0985      0.00000
    502       9.1265      0.00000
    503       9.1445      0.00000
    504       9.1809      0.00000
    505       9.2088      0.00000
    506       9.2430      0.00000
    507       9.2651      0.00000
    508       9.2926      0.00000
    509       9.3503      0.00000
    510       9.4371      0.00000
    511       9.4583      0.00000
    512       9.4640      0.00000
    513       9.4838      0.00000
    514       9.5025      0.00000
    515       9.5169      0.00000
    516       9.6004      0.00000
    517       9.6301      0.00000
    518       9.6694      0.00000
    519       9.7398      0.00000
    520       9.7773      0.00000
 Fermi energy:         0.2491759803

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1919      1.00000
      2    -141.1517      1.00000
      3    -140.8594      1.00000
      4    -138.0301      1.00000
      5    -137.7427      1.00000
      6    -136.6986      1.00000
      7    -136.5547      1.00000
      8    -136.1988      1.00000
      9    -114.1197      1.00000
     10    -107.1537      1.00000
     11    -106.6183      1.00000
     12    -106.3400      1.00000
     13    -106.3375      1.00000
     14    -106.2476      1.00000
     15    -106.2141      1.00000
     16    -106.1765      1.00000
     17    -106.0660      1.00000
     18    -106.0257      1.00000
     19    -105.6673      1.00000
     20    -105.1171      1.00000
     21    -104.7741      1.00000
     22    -104.7492      1.00000
     23    -104.5239      1.00000
     24     -95.4373      1.00000
     25     -95.4080      1.00000
     26     -95.3973      1.00000
     27     -95.3877      1.00000
     28     -95.3762      1.00000
     29     -95.3438      1.00000
     30     -95.1098      1.00000
     31     -95.0725      1.00000
     32     -95.0568      1.00000
     33     -92.3224      1.00000
     34     -92.2130      1.00000
     35     -92.1991      1.00000
     36     -92.0363      1.00000
     37     -91.9259      1.00000
     38     -91.9077      1.00000
     39     -90.9239      1.00000
     40     -90.9149      1.00000
     41     -90.9007      1.00000
     42     -90.8015      1.00000
     43     -90.7679      1.00000
     44     -90.7389      1.00000
     45     -90.4253      1.00000
     46     -90.4147      1.00000
     47     -90.4030      1.00000
     48     -70.0370      1.00000
     49     -70.0304      1.00000
     50     -70.0151      1.00000
     51     -66.9232      1.00000
     52     -66.8751      1.00000
     53     -66.8464      1.00000
     54     -66.3705      1.00000
     55     -66.3565      1.00000
     56     -66.3116      1.00000
     57     -66.1117      1.00000
     58     -66.0965      1.00000
     59     -66.0808      1.00000
     60     -66.0640      1.00000
     61     -66.0239      1.00000
     62     -66.0179      1.00000
     63     -66.0096      1.00000
     64     -65.9867      1.00000
     65     -65.9663      1.00000
     66     -65.9563      1.00000
     67     -65.9398      1.00000
     68     -65.9314      1.00000
     69     -65.9267      1.00000
     70     -65.9045      1.00000
     71     -65.8469      1.00000
     72     -65.8464      1.00000
     73     -65.7920      1.00000
     74     -65.7909      1.00000
     75     -65.7699      1.00000
     76     -65.7449      1.00000
     77     -65.6970      1.00000
     78     -65.4210      1.00000
     79     -65.3957      1.00000
     80     -65.3712      1.00000
     81     -64.8974      1.00000
     82     -64.8556      1.00000
     83     -64.7825      1.00000
     84     -64.5522      1.00000
     85     -64.5281      1.00000
     86     -64.5011      1.00000
     87     -64.4797      1.00000
     88     -64.4535      1.00000
     89     -64.4198      1.00000
     90     -64.2893      1.00000
     91     -64.2592      1.00000
     92     -64.2073      1.00000
     93     -26.6718      1.00000
     94     -25.8819      1.00000
     95     -25.8587      1.00000
     96     -25.3591      1.00000
     97     -25.1218      1.00000
     98     -25.0587      1.00000
     99     -25.0193      1.00000
    100     -24.8175      1.00000
    101     -24.7393      1.00000
    102     -24.7281      1.00000
    103     -24.5868      1.00000
    104     -24.5781      1.00000
    105     -24.4399      1.00000
    106     -24.1716      1.00000
    107     -23.9809      1.00000
    108     -23.8702      1.00000
    109     -23.7652      1.00000
    110     -23.4554      1.00000
    111     -23.2629      1.00000
    112     -23.2013      1.00000
    113     -23.1487      1.00000
    114     -23.1292      1.00000
    115     -23.0665      1.00000
    116     -23.0211      1.00000
    117     -23.0047      1.00000
    118     -22.9632      1.00000
    119     -22.8442      1.00000
    120     -22.8109      1.00000
    121     -22.7695      1.00000
    122     -22.6921      1.00000
    123     -22.5487      1.00000
    124     -22.4234      1.00000
    125     -22.3305      1.00000
    126     -22.2643      1.00000
    127     -22.2239      1.00000
    128     -22.1770      1.00000
    129     -22.1270      1.00000
    130     -22.1073      1.00000
    131     -22.0973      1.00000
    132     -22.0840      1.00000
    133     -22.0394      1.00000
    134     -21.9892      1.00000
    135     -21.9741      1.00000
    136     -21.9452      1.00000
    137     -21.8931      1.00000
    138     -21.7886      1.00000
    139     -21.7565      1.00000
    140     -21.7360      1.00000
    141     -21.5162      1.00000
    142     -21.3236      1.00000
    143     -21.1657      1.00000
    144     -20.8575      1.00000
    145     -20.8073      1.00000
    146     -20.7509      1.00000
    147     -20.6705      1.00000
    148     -20.6215      1.00000
    149     -20.3934      1.00000
    150     -20.3476      1.00000
    151     -19.9695      1.00000
    152     -19.8914      1.00000
    153     -19.8741      1.00000
    154     -19.7900      1.00000
    155     -19.5423      1.00000
    156     -19.3151      1.00000
    157     -19.3028      1.00000
    158     -19.1230      1.00000
    159     -18.9815      1.00000
    160     -18.8781      1.00000
    161     -18.8216      1.00000
    162     -18.7899      1.00000
    163     -18.5770      1.00000
    164     -18.3924      1.00000
    165     -15.1636      1.00000
    166     -14.3528      1.00000
    167     -14.1157      1.00000
    168     -13.9076      1.00000
    169     -13.4025      1.00000
    170     -12.9280      1.00000
    171     -12.8031      1.00000
    172     -12.6289      1.00000
    173     -12.4473      1.00000
    174     -12.3176      1.00000
    175     -12.1311      1.00000
    176     -11.9765      1.00000
    177     -11.6284      1.00000
    178     -11.6274      1.00000
    179     -11.4764      1.00000
    180     -11.3589      1.00000
    181     -10.9856      1.00000
    182     -10.8243      1.00000
    183     -10.7152      1.00000
    184     -10.6650      1.00000
    185     -10.4864      1.00000
    186     -10.4259      1.00000
    187     -10.3473      1.00000
    188     -10.2469      1.00000
    189     -10.1314      1.00000
    190     -10.0939      1.00000
    191     -10.0081      1.00000
    192      -9.8683      1.00000
    193      -9.7860      1.00000
    194      -9.6718      1.00000
    195      -9.5821      1.00000
    196      -9.5026      1.00000
    197      -9.3904      1.00000
    198      -9.3370      1.00000
    199      -9.2712      1.00000
    200      -9.1350      1.00000
    201      -9.0397      1.00000
    202      -9.0111      1.00000
    203      -8.9938      1.00000
    204      -8.9210      1.00000
    205      -8.9083      1.00000
    206      -8.8821      1.00000
    207      -8.8470      1.00000
    208      -8.7897      1.00000
    209      -8.6866      1.00000
    210      -8.6281      1.00000
    211      -8.5631      1.00000
    212      -8.5468      1.00000
    213      -8.5176      1.00000
    214      -8.3676      1.00000
    215      -8.3555      1.00000
    216      -8.2921      1.00000
    217      -8.0966      1.00000
    218      -8.0385      1.00000
    219      -7.9551      1.00000
    220      -7.8721      1.00000
    221      -7.8474      1.00000
    222      -7.7549      1.00000
    223      -7.7154      1.00000
    224      -7.6830      1.00000
    225      -7.6561      1.00000
    226      -7.5941      1.00000
    227      -7.5601      1.00000
    228      -7.5226      1.00000
    229      -7.4554      1.00000
    230      -7.4139      1.00000
    231      -7.4094      1.00000
    232      -7.3461      1.00000
    233      -7.3354      1.00000
    234      -7.2841      1.00000
    235      -7.1740      1.00000
    236      -7.0989      1.00000
    237      -6.9987      1.00000
    238      -6.8745      1.00000
    239      -6.8583      1.00000
    240      -6.8145      1.00000
    241      -6.7370      1.00000
    242      -6.6938      1.00000
    243      -6.6355      1.00000
    244      -6.5862      1.00000
    245      -6.5392      1.00000
    246      -6.5045      1.00000
    247      -6.4703      1.00000
    248      -6.4049      1.00000
    249      -6.3793      1.00000
    250      -6.3604      1.00000
    251      -6.2758      1.00000
    252      -6.2470      1.00000
    253      -6.2325      1.00000
    254      -6.1942      1.00000
    255      -6.1507      1.00000
    256      -6.1348      1.00000
    257      -6.0997      1.00000
    258      -6.0727      1.00000
    259      -6.0214      1.00000
    260      -6.0012      1.00000
    261      -5.9903      1.00000
    262      -5.9640      1.00000
    263      -5.9405      1.00000
    264      -5.9235      1.00000
    265      -5.8690      1.00000
    266      -5.8618      1.00000
    267      -5.8448      1.00000
    268      -5.8286      1.00000
    269      -5.7899      1.00000
    270      -5.7736      1.00000
    271      -5.7560      1.00000
    272      -5.7099      1.00000
    273      -5.6802      1.00000
    274      -5.6553      1.00000
    275      -5.6218      1.00000
    276      -5.6024      1.00000
    277      -5.5855      1.00000
    278      -5.5700      1.00000
    279      -5.5388      1.00000
    280      -5.5095      1.00000
    281      -5.4771      1.00000
    282      -5.4520      1.00000
    283      -5.4331      1.00000
    284      -5.4124      1.00000
    285      -5.3835      1.00000
    286      -5.3684      1.00000
    287      -5.3585      1.00000
    288      -5.3400      1.00000
    289      -5.3233      1.00000
    290      -5.2811      1.00000
    291      -5.2690      1.00000
    292      -5.2355      1.00000
    293      -5.1757      1.00000
    294      -5.1342      1.00000
    295      -5.1166      1.00000
    296      -5.0899      1.00000
    297      -5.0415      1.00000
    298      -4.9899      1.00000
    299      -4.9729      1.00000
    300      -4.9120      1.00000
    301      -4.8508      1.00000
    302      -4.8382      1.00000
    303      -4.8008      1.00000
    304      -4.7166      1.00000
    305      -4.7037      1.00000
    306      -4.6593      1.00000
    307      -4.6359      1.00000
    308      -4.5389      1.00000
    309      -4.5193      1.00000
    310      -4.4976      1.00000
    311      -4.4518      1.00000
    312      -4.4235      1.00000
    313      -4.3862      1.00000
    314      -4.3704      1.00000
    315      -4.3458      1.00000
    316      -4.3046      1.00000
    317      -4.2793      1.00000
    318      -4.2486      1.00000
    319      -4.2417      1.00000
    320      -4.1817      1.00000
    321      -4.1591      1.00000
    322      -4.1274      1.00000
    323      -4.0877      1.00000
    324      -4.0642      1.00000
    325      -4.0406      1.00000
    326      -3.9763      1.00000
    327      -3.9343      1.00000
    328      -3.9284      1.00000
    329      -3.8930      1.00000
    330      -3.8747      1.00000
    331      -3.8562      1.00000
    332      -3.8276      1.00000
    333      -3.8255      1.00000
    334      -3.8095      1.00000
    335      -3.7649      1.00000
    336      -3.7339      1.00000
    337      -3.7032      1.00000
    338      -3.6877      1.00000
    339      -3.6394      1.00000
    340      -3.6303      1.00000
    341      -3.6017      1.00000
    342      -3.5779      1.00000
    343      -3.5083      1.00000
    344      -3.4806      1.00000
    345      -3.4187      1.00000
    346      -3.3469      1.00000
    347      -3.3317      1.00000
    348      -3.2908      1.00000
    349      -3.2290      1.00000
    350      -3.1576      1.00000
    351      -3.1500      1.00000
    352      -3.0895      1.00000
    353      -3.0807      1.00000
    354      -2.9954      1.00000
    355      -2.9253      1.00000
    356      -2.9141      1.00000
    357      -2.8665      1.00000
    358      -2.7996      1.00000
    359      -2.7756      1.00000
    360      -2.7599      1.00000
    361      -2.7171      1.00000
    362      -2.6776      1.00000
    363      -2.5669      1.00000
    364      -2.4955      1.00000
    365      -2.4742      1.00000
    366      -2.4352      1.00000
    367      -2.3742      1.00000
    368      -2.3345      1.00000
    369      -2.3096      1.00000
    370      -2.2101      1.00000
    371      -2.1421      1.00000
    372      -1.8750      1.00000
    373      -1.8180      1.00000
    374      -1.7825      1.00000
    375      -1.6541      1.00000
    376      -1.6319      1.00000
    377      -1.4829      1.00000
    378      -1.4385      1.00000
    379      -1.2994      1.00000
    380      -1.0259      1.00000
    381      -0.6398      1.00000
    382      -0.6169      1.00000
    383      -0.5892      1.00000
    384      -0.5715      1.00000
    385      -0.5649      1.00000
    386       0.9165      0.00000
    387       3.2340      0.00000
    388       4.0065      0.00000
    389       4.0977      0.00000
    390       4.2522      0.00000
    391       4.4445      0.00000
    392       4.6722      0.00000
    393       4.8457      0.00000
    394       4.8632      0.00000
    395       4.9435      0.00000
    396       5.0008      0.00000
    397       5.0621      0.00000
    398       5.1374      0.00000
    399       5.2251      0.00000
    400       5.2604      0.00000
    401       5.4760      0.00000
    402       5.5100      0.00000
    403       5.5174      0.00000
    404       5.5756      0.00000
    405       5.6868      0.00000
    406       5.7217      0.00000
    407       5.8084      0.00000
    408       5.8488      0.00000
    409       5.9464      0.00000
    410       5.9640      0.00000
    411       5.9947      0.00000
    412       6.0339      0.00000
    413       6.0942      0.00000
    414       6.1204      0.00000
    415       6.1324      0.00000
    416       6.2216      0.00000
    417       6.2250      0.00000
    418       6.2953      0.00000
    419       6.3512      0.00000
    420       6.3935      0.00000
    421       6.4289      0.00000
    422       6.4822      0.00000
    423       6.5082      0.00000
    424       6.5584      0.00000
    425       6.6206      0.00000
    426       6.6242      0.00000
    427       6.6992      0.00000
    428       6.7380      0.00000
    429       6.8035      0.00000
    430       6.8556      0.00000
    431       6.9009      0.00000
    432       6.9469      0.00000
    433       6.9644      0.00000
    434       6.9955      0.00000
    435       7.0029      0.00000
    436       7.0942      0.00000
    437       7.1202      0.00000
    438       7.1669      0.00000
    439       7.2048      0.00000
    440       7.2525      0.00000
    441       7.2934      0.00000
    442       7.3046      0.00000
    443       7.3449      0.00000
    444       7.3850      0.00000
    445       7.4022      0.00000
    446       7.4348      0.00000
    447       7.4474      0.00000
    448       7.4757      0.00000
    449       7.4972      0.00000
    450       7.5335      0.00000
    451       7.5579      0.00000
    452       7.5872      0.00000
    453       7.5911      0.00000
    454       7.6275      0.00000
    455       7.6746      0.00000
    456       7.7131      0.00000
    457       7.7592      0.00000
    458       7.7718      0.00000
    459       7.7815      0.00000
    460       7.8131      0.00000
    461       7.8325      0.00000
    462       7.8788      0.00000
    463       7.9051      0.00000
    464       7.9357      0.00000
    465       7.9597      0.00000
    466       8.0053      0.00000
    467       8.0270      0.00000
    468       8.0396      0.00000
    469       8.1013      0.00000
    470       8.1300      0.00000
    471       8.1651      0.00000
    472       8.1746      0.00000
    473       8.2240      0.00000
    474       8.2372      0.00000
    475       8.2527      0.00000
    476       8.2950      0.00000
    477       8.3214      0.00000
    478       8.3583      0.00000
    479       8.3737      0.00000
    480       8.4063      0.00000
    481       8.4279      0.00000
    482       8.4526      0.00000
    483       8.4915      0.00000
    484       8.5456      0.00000
    485       8.5976      0.00000
    486       8.6291      0.00000
    487       8.6622      0.00000
    488       8.6976      0.00000
    489       8.7045      0.00000
    490       8.7509      0.00000
    491       8.7694      0.00000
    492       8.7781      0.00000
    493       8.8109      0.00000
    494       8.8735      0.00000
    495       8.9065      0.00000
    496       8.9178      0.00000
    497       8.9618      0.00000
    498       9.0083      0.00000
    499       9.0170      0.00000
    500       9.0961      0.00000
    501       9.1077      0.00000
    502       9.1422      0.00000
    503       9.1599      0.00000
    504       9.1871      0.00000
    505       9.2124      0.00000
    506       9.2571      0.00000
    507       9.2765      0.00000
    508       9.3098      0.00000
    509       9.3627      0.00000
    510       9.4482      0.00000
    511       9.4691      0.00000
    512       9.4732      0.00000
    513       9.4958      0.00000
    514       9.5183      0.00000
    515       9.5285      0.00000
    516       9.6114      0.00000
    517       9.6456      0.00000
    518       9.6771      0.00000
    519       9.7644      0.00000
    520       9.7931      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
-80.074  16.049 -16.333  -0.003   0.002   0.021  -0.002   0.001
 16.049   3.727  -6.566  -0.001   0.002  -0.001  -0.002   0.003
-16.333  -6.566  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.269   0.001   0.025 -63.884   0.000
  0.002   0.002  -0.003   0.001 -73.283  -0.010   0.000 -63.895
  0.021  -0.001   0.002   0.025  -0.010 -73.288   0.020  -0.008
 -0.002  -0.002  -0.002 -63.884   0.000   0.020 -55.756   0.000
  0.001   0.003   0.002   0.000 -63.895  -0.008   0.000 -55.765
  0.017  -0.000   0.005   0.020  -0.008 -63.900   0.017  -0.006
  0.009   0.004  -0.022   8.633   0.002   0.016   5.059   0.002
 -0.014  -0.006   0.032   0.002   8.627  -0.010   0.002   5.054
 -0.001  -0.007   0.029   0.016  -0.010   8.625   0.014  -0.008
  0.026  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.003   0.001   0.000  -0.002   0.001
 -0.002   0.000  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.003   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.000   0.001   0.002   0.004   0.006   0.002   0.006
  0.011  -0.003   0.003   0.000  -0.004   0.004   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.004  -0.002  -0.001   0.007  -0.003  -0.001
  0.003   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.001   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.007  -0.001  -0.008
 -0.006   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.001  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.004   0.001  -0.001  -0.001   0.001  -0.001
 -0.001  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001  -0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.001  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.003   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.018  16.052 -16.373  -0.004   0.006   0.022  -0.004   0.005
 16.052   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.373  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.006
 -0.004  -0.001  -0.004 -73.328   0.000   0.006 -63.939  -0.000
  0.006   0.001   0.007   0.000 -73.338  -0.000  -0.000 -63.948
  0.022  -0.001   0.007   0.006  -0.000 -73.339   0.006  -0.001
 -0.004  -0.001  -0.004 -63.939  -0.000   0.006 -55.800  -0.000
  0.005   0.001   0.006  -0.000 -63.948  -0.001  -0.000 -55.808
  0.019  -0.000   0.006   0.006  -0.001 -63.949   0.007  -0.002
  0.003   0.004  -0.004   8.518   0.002  -0.017   4.973   0.002
 -0.003  -0.005   0.005   0.002   8.520   0.009   0.002   4.976
  0.003  -0.007   0.013  -0.017   0.009   8.520  -0.018   0.009
  0.006   0.008  -0.013   0.013   0.001  -0.000   0.011   0.001
 -0.000  -0.001   0.001   0.002   0.001   0.001   0.002   0.001
 -0.003  -0.000   0.000  -0.000  -0.002  -0.005  -0.000  -0.002
 -0.001  -0.004   0.007   0.001   0.015  -0.002   0.001   0.014
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.012  -0.008  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.000  -0.001  -0.000   0.001  -0.002
  0.001  -0.000   0.001   0.001   0.003   0.004   0.001   0.003
 -0.005   0.002   0.006  -0.000  -0.008   0.002  -0.000  -0.006
  0.003  -0.000   0.001   0.001   0.001  -0.007   0.002   0.001
 -0.022  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.003   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.001   0.001  -0.001  -0.000   0.001  -0.002  -0.001   0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.001  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.005  -0.012   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.003   0.001   0.003   0.003   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.002   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.006   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.009   1.055  -0.001  -0.066   0.097   0.074   0.070  -0.105  -0.080  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.977  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.052   0.015   0.006
 -0.000   0.097  -0.000  -0.007   1.998  -0.000   0.007  -0.022   0.000  -0.000   0.001   0.000   0.005  -0.017   0.026   0.066
 -0.000   0.074  -0.000  -0.005  -0.000   1.995   0.006   0.000  -0.019  -0.000   0.000   0.001  -0.031   0.006  -0.001   0.018
 -0.000   0.070  -0.000   0.002   0.007   0.006   0.027  -0.007  -0.008  -0.001   0.000   0.000  -0.045  -0.057  -0.017  -0.007
  0.000  -0.105   0.000   0.007  -0.022   0.000  -0.007   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.028  -0.071
  0.000  -0.080  -0.000   0.006   0.000  -0.019  -0.008  -0.000   0.050   0.000  -0.000  -0.001   0.034  -0.007   0.001  -0.020
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.041   0.005  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.017   0.006  -0.057   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.026  -0.001  -0.017  -0.028   0.001   0.000   0.000   0.000  -0.000  -0.002   2.005  -0.006
 -0.000   0.013   0.000   0.006   0.066   0.018  -0.007  -0.071  -0.020   0.000   0.002   0.000   0.002   0.004  -0.006   1.994
  0.000   0.010  -0.000   0.014  -0.017   0.026  -0.015   0.018  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.003   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   1.021  -0.001  -0.058   0.090   0.050   0.063  -0.097  -0.054  -0.002   0.003   0.002   0.056  -0.002  -0.004  -0.031
 -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  -0.058   0.000   0.000  -0.005  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.090  -0.000  -0.005   0.008   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.012   0.017
 -0.000   0.050   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.006  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.063  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.002
  0.000  -0.097   0.000   0.006  -0.013  -0.005  -0.007   0.018   0.005   0.000  -0.000  -0.000  -0.003   0.011  -0.013  -0.018
  0.000  -0.054   0.000   0.005  -0.005  -0.006  -0.004   0.005   0.011   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.016
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.003   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
 -0.000  -0.002   0.000   0.029  -0.010   0.001  -0.031   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.004   0.000   0.006   0.012   0.004  -0.007  -0.013  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.031   0.000   0.002   0.017   0.015  -0.002  -0.018  -0.016   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.008   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.002   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   0.001  -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  -0.001
 -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
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2536: real time      0.2542
    STRESS:  cpu time      2.7935: real time      2.8007
    FORCOR:  cpu time      0.4037: real time      0.4046
    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  1003.94036  1003.94036  1003.94036
  Ewald     324.18970 -2157.86192 -4170.70885  -696.65210   199.83825 -2106.30311
  Hartree 23237.14080 21070.04692 19372.65429  -716.36364   238.50240 -2079.76866
  E(xc)   -4579.40479 -4579.40715 -4578.33954    -0.53099     0.33827    -0.29978
  Local  -38952.65448-34302.73245-30596.39913  1418.69639  -442.68316  4187.89267
  n-local   441.43405   428.26884   416.17422     7.72662    -4.66083     2.50372
  augment  3753.12729  3753.48629  3755.38839    -1.19348     0.69284    -0.88225
  Kinetic 14772.37944 14784.23285 14797.26686   -11.67877     8.19162    -3.29479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.15238    -0.02626    -0.02339     0.00403     0.21939    -0.15219
  in kB       0.10707    -0.01845    -0.01644     0.00283     0.15416    -0.10694
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2280.05
      direct lattice vectors                 reciprocal lattice vectors
    13.700949167  0.196909447  0.072207340     0.072395091  0.041228454  0.000003631
    -6.679445544 11.728781992 -0.133223266    -0.001219723  0.084574813  0.000800327
     0.074533121 -0.132115881 14.074974342    -0.000382946  0.000589012  0.071055644

  length of vectors
    13.702554335 13.498039421 14.075791719     0.083311672  0.084587394  0.071059117


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.889E+03 0.484E+03 -.647E+03   0.887E+03 -.482E+03 0.644E+03   0.173E+01 -.215E+01 0.311E+01
   -.446E+02 0.266E+03 0.234E+03   0.378E+02 -.265E+03 -.231E+03   0.677E+01 -.124E+01 -.201E+01
   -.527E+02 -.238E+03 -.185E+03   0.521E+02 0.250E+03 0.187E+03   0.529E+00 -.119E+02 -.188E+01
   -.122E+03 -.301E+03 0.258E+03   0.122E+03 0.305E+03 -.257E+03   -.568E+00 -.436E+01 -.677E+00
   0.240E+03 0.237E+03 -.113E+02   -.236E+03 -.239E+03 0.633E+01   -.364E+01 0.239E+01 0.497E+01
   -.357E+02 -.287E+03 -.232E+03   0.332E+02 0.288E+03 0.234E+03   0.239E+01 -.147E+00 -.145E+01
   -.283E+03 -.148E+03 0.214E+03   0.286E+03 0.149E+03 -.216E+03   -.223E+01 -.139E+01 0.182E+01
   -.171E+02 0.369E+03 0.282E+03   0.694E+01 -.360E+03 -.274E+03   0.100E+02 -.857E+01 -.849E+01
   -.371E+01 0.304E+03 0.191E+03   0.501E+01 -.302E+03 -.190E+03   -.128E+01 -.189E+01 -.161E+01
   -.145E+03 -.168E+03 0.138E+03   0.144E+03 0.161E+03 -.140E+03   0.504E+00 0.723E+01 0.202E+01
   0.287E+02 0.219E+03 0.125E+03   -.160E+02 -.221E+03 -.126E+03   -.127E+02 0.155E+01 0.631E+00
   -.220E+03 -.467E+02 -.245E+03   0.228E+03 0.396E+02 0.243E+03   -.776E+01 0.708E+01 0.202E+01
   0.301E+02 -.267E+03 -.163E+03   -.352E+02 0.264E+03 0.164E+03   0.509E+01 0.329E+01 -.718E+00
   0.232E+03 -.753E+02 0.265E+03   -.233E+03 0.767E+02 -.257E+03   0.123E+01 -.142E+01 -.824E+01
   -.242E+03 -.134E+03 0.184E+03   0.241E+03 0.134E+03 -.190E+03   0.979E+00 -.403E+00 0.657E+01
   0.151E+02 0.272E+03 0.260E+03   -.111E+02 -.277E+03 -.261E+03   -.403E+01 0.579E+01 0.132E+01
   -.247E+02 0.777E+02 -.276E+03   0.236E+02 -.799E+02 0.282E+03   0.102E+01 0.209E+01 -.603E+01
   -.292E+03 0.129E+03 -.225E+03   0.292E+03 -.132E+03 0.217E+03   0.489E+00 0.378E+01 0.789E+01
   0.282E+03 -.602E+02 0.289E+03   -.282E+03 0.648E+02 -.277E+03   -.306E+00 -.458E+01 -.120E+02
   0.350E+03 -.138E+03 0.150E+03   -.339E+03 0.135E+03 -.158E+03   -.109E+02 0.264E+01 0.789E+01
   -.306E+02 -.324E+03 -.212E+03   0.199E+02 0.325E+03 0.214E+03   0.108E+02 -.154E+01 -.220E+01
   0.151E+03 0.164E+03 -.165E+03   -.154E+03 -.156E+03 0.170E+03   0.276E+01 -.773E+01 -.494E+01
   -.490E+01 -.313E+03 -.280E+03   0.509E+01 0.310E+03 0.268E+03   -.183E+00 0.262E+01 0.122E+02
   0.132E+03 0.648E+02 -.859E+02   -.133E+03 -.632E+02 0.919E+02   0.186E+01 -.163E+01 -.618E+01
   0.894E+02 0.950E+02 -.725E+02   -.865E+02 -.995E+02 0.693E+02   -.301E+01 0.472E+01 0.343E+01
   -.512E+02 -.162E+03 -.261E+02   0.563E+02 0.164E+03 0.223E+02   -.530E+01 -.203E+01 0.405E+01
   0.827E+02 -.123E+03 0.114E+03   -.864E+02 0.126E+03 -.110E+03   0.403E+01 -.302E+01 -.420E+01
   0.897E+02 -.841E+02 0.104E+03   -.902E+02 0.843E+02 -.110E+03   0.467E+00 -.289E+00 0.623E+01
   -.355E+02 0.204E+01 -.140E+03   0.362E+02 -.882E+00 0.146E+03   -.655E+00 -.115E+01 -.643E+01
   -.929E+02 0.128E+03 -.106E+03   0.888E+02 -.127E+03 0.101E+03   0.430E+01 -.127E+01 0.563E+01
   -.644E+02 0.945E+02 -.116E+03   0.637E+02 -.951E+02 0.115E+03   0.731E+00 0.554E+00 0.150E+01
   0.100E+03 0.120E+03 0.129E+03   -.100E+03 -.120E+03 -.124E+03   0.821E-01 0.125E+00 -.499E+01
   -.102E+03 -.685E+02 0.100E+03   0.994E+02 0.728E+02 -.982E+02   0.307E+01 -.458E+01 -.205E+01
   -.926E+02 -.253E+02 0.579E+02   0.934E+02 0.223E+02 -.572E+02   -.963E+00 0.317E+01 -.679E+00
   0.144E+03 0.533E+01 -.974E+02   -.138E+03 -.105E+02 0.958E+02   -.621E+01 0.547E+01 0.157E+01
   0.525E+02 -.818E+02 0.938E+02   -.506E+02 0.816E+02 -.100E+03   -.203E+01 0.222E+00 0.650E+01
   0.826E+02 0.100E+03 -.591E+02   -.809E+02 -.957E+02 0.611E+02   -.178E+01 -.465E+01 -.212E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.225E+03 0.148E+03   -.392E+02 -.142E+01 -.240E+01
   -.219E+03 0.212E+03 -.102E+03   0.237E+03 -.228E+03 0.986E+02   -.187E+02 0.164E+02 0.353E+01
   0.120E+03 -.112E+03 -.297E+03   -.102E+03 0.124E+03 0.319E+03   -.185E+02 -.118E+02 -.220E+02
   -.642E+02 -.246E+03 0.352E+03   0.798E+02 0.252E+03 -.377E+03   -.156E+02 -.588E+01 0.251E+02
   0.258E+03 -.464E+01 0.355E+03   -.266E+03 0.231E+02 -.378E+03   0.825E+01 -.185E+02 0.234E+02
   0.160E+02 -.873E+02 -.279E+03   0.705E+01 0.999E+02 0.301E+03   -.230E+02 -.126E+02 -.219E+02
   -.845E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.277E+03   -.216E+02 0.188E+02 0.151E+02
   0.782E+02 -.164E+03 -.182E+03   -.485E+02 0.181E+03 0.187E+03   -.299E+02 -.179E+02 -.459E+01
   0.247E+03 -.229E+03 0.158E+03   -.267E+03 0.247E+03 -.160E+03   0.199E+02 -.172E+02 0.114E+01
   0.175E+03 -.179E+03 0.126E+03   -.189E+03 0.200E+03 -.124E+03   0.142E+02 -.210E+02 -.155E+01
   -.211E+03 -.815E+02 -.949E+02   0.221E+03 0.670E+02 0.111E+03   -.951E+01 0.145E+02 -.166E+02
   -.716E+02 -.117E+03 0.310E+03   0.932E+02 0.103E+03 -.332E+03   -.216E+02 0.137E+02 0.222E+02
   0.868E+02 0.649E+02 -.335E+03   -.105E+03 -.461E+02 0.358E+03   0.187E+02 -.189E+02 -.227E+02
   -.451E+02 0.113E+03 0.281E+03   0.204E+02 -.126E+03 -.298E+03   0.248E+02 0.129E+02 0.176E+02
   0.780E+02 0.141E+03 -.371E+03   -.980E+02 -.130E+03 0.400E+03   0.201E+02 -.113E+02 -.291E+02
   -.634E+02 0.579E+02 0.140E+03   0.426E+02 -.614E+02 -.145E+03   0.209E+02 0.353E+01 0.565E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.363E+03   0.171E+02 -.137E+02 -.238E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.414E+01 0.911E+01 0.249E+02
   -.145E+03 -.731E+02 -.230E+03   0.142E+03 0.717E+02 0.252E+03   0.288E+01 0.135E+01 -.216E+02
   -.610E+02 -.155E+03 -.146E+03   0.567E+02 0.158E+03 0.157E+03   0.446E+01 -.293E+01 -.111E+02
   0.344E+03 0.976E+02 0.159E+03   -.367E+03 -.127E+03 -.163E+03   0.232E+02 0.293E+02 0.398E+01
   -.736E+02 0.478E+03 0.372E+02   0.905E+02 -.505E+03 -.313E+02   -.169E+02 0.279E+02 -.597E+01
   -.341E+03 -.302E+03 0.752E+02   0.351E+03 0.324E+03 -.633E+02   -.907E+01 -.216E+02 -.120E+02
   0.342E+03 0.633E+02 0.123E+03   -.368E+03 -.876E+02 -.121E+03   0.254E+02 0.244E+02 -.197E+01
   -.169E+03 0.219E+03 0.167E+02   0.204E+03 -.234E+03 -.156E+02   -.353E+02 0.144E+02 -.106E+01
   0.389E+03 -.132E+03 -.845E+02   -.414E+03 0.121E+03 0.109E+03   0.252E+02 0.109E+02 -.242E+02
   -.689E+02 0.405E+03 -.818E+02   0.908E+02 -.425E+03 0.999E+02   -.220E+02 0.195E+02 -.182E+02
   0.730E+02 -.405E+03 0.664E+02   -.968E+02 0.419E+03 -.878E+02   0.238E+02 -.141E+02 0.215E+02
   -.296E+03 0.135E+03 -.684E+02   0.323E+03 -.125E+03 0.542E+02   -.271E+02 -.104E+02 0.143E+02
   0.208E+03 -.353E+03 -.571E+02   -.242E+03 0.368E+03 0.521E+02   0.351E+02 -.146E+02 0.507E+01
   0.612E+02 -.368E+03 0.596E+02   -.869E+02 0.386E+03 -.769E+02   0.258E+02 -.179E+02 0.174E+02
   -.346E+03 -.306E+03 -.244E+03   0.361E+03 0.325E+03 0.259E+03   -.148E+02 -.185E+02 -.160E+02
   -.376E+03 0.248E+02 -.411E+02   0.403E+03 -.511E+01 0.318E+02   -.276E+02 -.197E+02 0.927E+01
   0.369E+03 0.288E+03 0.318E+02   -.373E+03 -.316E+03 -.404E+02   0.449E+01 0.279E+02 0.870E+01
   0.830E+02 0.187E+03 0.135E+03   -.837E+02 -.192E+03 -.145E+03   0.651E+00 0.469E+01 0.102E+02
   0.459E+02 0.211E+03 0.136E+03   -.678E+02 -.203E+03 -.132E+03   0.219E+02 -.723E+01 -.436E+01
   -.959E+02 -.256E+03 -.250E+03   0.106E+03 0.266E+03 0.258E+03   -.965E+01 -.967E+01 -.822E+01
   -.762E+02 -.335E+03 -.380E+03   0.783E+02 0.351E+03 0.399E+03   -.206E+01 -.157E+02 -.186E+02
   0.201E+03 0.170E+03 -.311E+03   -.229E+03 -.153E+03 0.332E+03   0.282E+02 -.170E+02 -.212E+02
   -.957E+02 0.194E+03 0.378E+03   0.837E+02 -.203E+03 -.408E+03   0.119E+02 0.979E+01 0.303E+02
   -.661E+02 -.264E+03 0.410E+03   0.755E+02 0.264E+03 -.441E+03   -.937E+01 0.528E+00 0.309E+02
   0.657E+02 0.313E+03 -.310E+03   -.743E+02 -.316E+03 0.341E+03   0.866E+01 0.243E+01 -.316E+02
   0.501E+02 0.367E+03 0.262E+03   -.512E+02 -.386E+03 -.274E+03   0.113E+01 0.189E+02 0.112E+02
   0.174E+03 0.986E+02 -.279E+03   -.189E+03 -.109E+03 0.310E+03   0.150E+02 0.102E+02 -.310E+02
   -.932E+02 -.847E+02 0.326E+03   0.109E+03 0.628E+02 -.351E+03   -.155E+02 0.218E+02 0.250E+02
   -.349E+03 -.836E+02 0.433E+03   0.367E+03 0.842E+02 -.456E+03   -.182E+02 -.613E+00 0.233E+02
   -.249E+02 -.223E+03 -.330E+03   0.496E+02 0.229E+03 0.359E+03   -.248E+02 -.578E+01 -.294E+02
   0.855E+02 0.325E+03 0.431E+03   -.928E+02 -.340E+03 -.454E+03   0.745E+01 0.150E+02 0.229E+02
   0.161E+03 -.467E+02 0.320E+03   -.151E+03 0.693E+02 -.337E+03   -.983E+01 -.227E+02 0.171E+02
   -.357E+02 -.675E+02 -.414E+03   0.253E+02 0.479E+02 0.435E+03   0.104E+02 0.197E+02 -.219E+02
   0.245E+03 -.696E+02 0.258E+03   -.243E+03 0.960E+02 -.269E+03   -.219E+01 -.264E+02 0.111E+02
   0.557E+02 0.453E+02 0.311E+03   -.362E+02 -.261E+02 -.324E+03   -.196E+02 -.193E+02 0.133E+02
   -.835E+02 -.420E+02 -.337E+03   0.674E+02 0.234E+02 0.356E+03   0.162E+02 0.186E+02 -.184E+02
   -.240E+03 0.103E+03 -.281E+03   0.239E+03 -.130E+03 0.296E+03   0.573E+00 0.266E+02 -.151E+02
   0.333E+03 -.357E+03 0.127E+03   -.354E+03 0.374E+03 -.135E+03   0.208E+02 -.169E+02 0.802E+01
   0.198E+03 -.411E+03 0.710E+02   -.206E+03 0.433E+03 -.740E+02   0.809E+01 -.220E+02 0.306E+01
   0.820E+02 0.206E+03 -.177E+03   -.774E+02 -.210E+03 0.173E+03   -.452E+01 0.375E+01 0.471E+01
   -.128E+03 -.112E+03 -.193E+03   0.129E+03 0.113E+03 0.189E+03   -.122E+01 -.127E+01 0.384E+01
   0.107E+03 0.169E+03 -.528E+02   -.111E+03 -.164E+03 0.259E+02   0.393E+01 -.538E+01 0.269E+02
   0.293E+03 0.220E+03 -.108E+03   -.314E+03 -.235E+03 0.853E+02   0.214E+02 0.148E+02 0.223E+02
   -.301E+03 -.333E+02 -.678E+02   0.318E+03 0.413E+02 0.432E+02   -.171E+02 -.805E+01 0.247E+02
   -.336E+03 -.354E+02 -.326E+02   0.352E+03 0.486E+02 0.357E+01   -.158E+02 -.133E+02 0.291E+02
   0.129E+03 -.315E+03 -.272E+02   -.137E+03 0.331E+03 0.171E+00   0.731E+01 -.168E+02 0.270E+02
   0.318E+03 0.237E+02 0.395E+02   -.336E+03 -.352E+02 -.110E+02   0.172E+02 0.116E+02 -.285E+02
   0.602E+02 0.244E+03 0.601E+02   -.587E+02 -.255E+03 -.318E+02   -.153E+01 0.105E+02 -.285E+02
   0.290E+03 0.424E+02 0.217E+03   -.303E+03 -.497E+02 -.214E+03   0.131E+02 0.729E+01 -.302E+01
   0.292E+03 0.283E+02 0.815E+01   -.321E+03 -.376E+02 -.132E+02   0.298E+02 0.934E+01 0.508E+01
   -.309E+03 0.370E+03 -.995E+02   0.324E+03 -.389E+03 0.107E+03   -.152E+02 0.195E+02 -.770E+01
   -.180E+03 0.469E+03 -.528E+02   0.187E+03 -.492E+03 0.588E+02   -.697E+01 0.231E+02 -.610E+01
   -.190E+03 -.212E+03 0.813E+02   0.202E+03 0.214E+03 -.562E+02   -.123E+02 -.215E+01 -.251E+02
   -.246E+03 -.251E+03 0.608E+02   0.265E+03 0.266E+03 -.397E+02   -.198E+02 -.146E+02 -.213E+02
   0.290E+02 -.340E+02 -.898E+02   -.388E+02 0.237E+02 0.930E+02   0.984E+01 0.103E+02 -.323E+01
 -----------------------------------------------------------------------------------------------
   -.109E+02 0.503E+01 0.868E+01   -.448E-12 0.166E-11 -.668E-12   0.111E+02 -.495E+01 -.870E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61271      4.79646      9.60454         0.051042     -0.082129      0.147640
     -1.38335      5.15855      7.63359         0.016645      0.018718      0.087593
     12.10166      2.86575      1.46768        -0.029946      0.026220     -0.008297
      3.09300      7.77649      7.84524        -0.079414      0.054078     -0.104612
      3.96834      3.91150      6.22004         0.056908      0.011857      0.027330
     -1.27800     10.43094     10.78640        -0.145775      0.021013      0.040809
      8.39829      6.68324      3.11000        -0.010870     -0.030666      0.008807
      8.33001      1.44101      3.12632        -0.105400     -0.050001     -0.056233
      8.59713      9.02110     12.71345         0.008736      0.036288      0.009169
     -3.77354     11.46215     12.60017        -0.092497     -0.062145      0.016243
      5.52984      8.83706     12.51543         0.022843      0.022679     -0.027125
      8.48348      9.24919      1.65867        -0.022869     -0.024378     -0.014270
      1.60112      2.80176      1.54514        -0.022318      0.081247      0.032223
     -1.39014      2.60747     12.49703         0.036330     -0.001287     -0.008954
      9.81041      4.13564      3.23169        -0.019060     -0.000496     -0.074377
      5.35487      1.36612      2.97736        -0.028207     -0.016123      0.052248
      1.63410      5.09043     10.94227        -0.106701     -0.067048     -0.001798
      8.56348      1.24196      6.16499         0.020880     -0.013214     -0.052481
     -1.35060     10.52132      7.72794         0.019320      0.004267     -0.073374
      5.43881      6.78903      3.14804         0.009593     -0.012018     -0.016002
      1.74764     10.58199     10.90773         0.018828      0.046729      0.021053
     -2.70811      7.82878     10.70826         0.007419     -0.021327      0.009166
      8.48400      6.49748      6.30023         0.011973      0.003106      0.022647
     -1.44391      5.04986     10.80085        -0.023801      0.081978      0.048857
      5.48327      1.37773      6.22484        -0.039109     -0.035553      0.095065
      5.48585      6.60960      6.36868         0.047061     -0.035464      0.089139
     -2.89568      7.75071      7.55661         0.089350      0.095934      0.034564
      3.80386      4.07270      3.08786        -0.063257      0.014855     -0.047008
      3.11675      7.80844     11.01885         0.049516      0.054449     -0.026695
     10.06700      4.00600      6.37778        -0.004693      0.036723     -0.040417
      2.93600      0.09755      1.80285        -0.002628     -0.030936      0.019354
      1.60791      5.15081      7.68601        -0.006588     -0.017777      0.186705
      1.78512     10.42430      7.70042        -0.069764     -0.118352      0.040765
      1.85869      2.58908     12.54581        -0.061741      0.044371      0.007883
      5.24799      9.27053      1.49807        -0.012047      0.044846     -0.065891
      4.21661     11.69579     12.28173        -0.009163     -0.008751     -0.008665
     10.72062      0.25334      1.36574         0.045063      0.007371     -0.036509
     11.96273      1.11373      1.42268        -0.016208      0.029830      0.008502
     -1.29205      8.79844     10.60779         0.006301      0.050162     -0.000918
     -0.03224      5.28988     11.31493        -0.016582      0.012414      0.068490
     -1.86025      6.60162      7.09797        -0.008551      0.011481     -0.030031
      2.08266      6.57941      7.31502         0.004555      0.047027     -0.029376
      6.90582      1.62396      6.70910         0.068598     -0.003165      0.015489
      5.03245     10.45991     12.02865         0.000494      0.024956     -0.029946
      6.68250      9.66580      1.63363        -0.003617      0.002619     -0.004154
     -5.16252     10.45033     12.60891         0.014228      0.032584     -0.010741
      8.48812      3.01397      3.24336         0.011549      0.061789      0.008342
      4.95487      5.14717      6.59761        -0.035782     -0.009899     -0.063211
      4.71300      2.98304      2.56402         0.017557     -0.027572      0.008631
      2.34787      9.01647     11.47987         0.043777     -0.059070      0.003717
      0.34586     10.17225      7.31639         0.019621      0.024516     -0.007888
      9.14540      5.02695      7.05175         0.052555     -0.010212      0.028465
      0.33437      2.53856     12.40372         0.020152      0.004348     -0.010854
      2.12181      1.32024      2.25967        -0.012357     -0.005528     -0.028669
      6.92807      6.50404      2.42524        -0.052821      0.004586     -0.022320
     11.17302      3.27943      2.65479        -0.003742     -0.011776      0.010736
     -2.40286     10.90939     11.79331         0.133747     -0.058825     -0.091548
     -1.93406      3.67507     11.19991        -0.035413     -0.037236      0.006134
     -2.22451      3.91670      7.05068        -0.014607      0.007664      0.001683
      4.55907      7.50723      7.24474         0.060705     -0.008030      0.027929
      4.88660      0.09355      6.74400         0.015500      0.025144     -0.031569
      4.55395      7.79643     11.46404        -0.067196      0.000760     -0.000475
      4.73696      8.28853      2.53534        -0.026594     -0.009355     -0.012203
      4.24719      0.10253      2.60545        -0.002707     -0.019143     -0.046959
     -4.13463      7.59408      6.69697        -0.031315     -0.036229     -0.051179
      2.38318      3.72760     11.63716        -0.016559      0.032879     -0.005939
      2.39988      4.02280      2.54210         0.050984      0.000759      0.027228
      2.92720     11.73979     11.50146         0.005620      0.026868      0.018847
      8.82419      8.22110      2.98188        -0.023001     -0.001096      0.011824
      2.40840     11.60532      7.00582         0.030673      0.100174     -0.058722
      2.49920      4.14781      6.93668         0.002989     -0.032448      0.060994
     -4.07343      8.28743     11.54355        -0.036479      0.005069      0.011329
      9.51057      0.79534      2.05760        -0.032788      0.021508      0.042723
     -0.07294      2.95663      1.64546         0.078137     -0.021606      0.015797
      0.16970     10.90943     11.32253         0.023837      0.020938      0.036394
     -2.35891      6.15091     11.21214        -0.004089     -0.039309     -0.019155
      0.19279      4.97786      7.10743        -0.033697      0.005425      0.021695
      2.57709      9.14423      7.18738         0.032393     -0.042397      0.003190
      4.58863      2.56092      6.83118         0.007573      0.010558     -0.011101
      7.12922      8.44067     12.33158         0.006313     -0.012887     -0.021534
      4.35082     10.59038      1.85458         0.024118     -0.038945     -0.006402
      2.47945      1.31450     12.05415         0.024844     -0.079109      0.002821
      9.47526      5.64796      2.52817         0.001987      0.018873     -0.025694
      6.84424      6.71014      6.99431         0.013690      0.037881     -0.011739
      6.94158      1.02515      2.45860         0.077201      0.024112      0.033321
     -2.21364      9.06365      7.24920        -0.006155     -0.059959     -0.002331
      2.42832      6.53168     11.42763         0.005779      0.029201      0.028781
      4.35060      5.45904      2.89474        -0.002034      0.033358     -0.001881
     11.70611      1.20323     12.19120        -0.012033     -0.008133      0.003274
     -4.53629     10.59473      2.01949         0.045644      0.007383     -0.023062
      9.59272      2.58936      6.63335        -0.049797     -0.054179     -0.015016
     11.67853      3.19829     14.09561        -0.012884     -0.014531     -0.010959
     -1.52600     11.06814      9.30382         0.026984     -0.010407      0.068566
     -1.32144      5.04350      9.22435         0.018148      0.010544     -0.061271
      3.11668      7.81066      9.43111         0.008072     -0.027889      0.079213
      5.36548      1.51187      4.73880         0.021885      0.030850     -0.081034
      4.81923      8.86676      0.09765         0.016311      0.036289      0.034160
      3.27191      0.22891      0.32958         0.021818      0.017799      0.016501
     10.33617      4.34820      4.94892        -0.008413     -0.026169      0.032581
      5.31235      7.00694      4.93882        -0.002719     -0.005393     -0.040122
     -3.19764      7.49703      9.00297         0.010761      0.009172     -0.006990
      1.64729      4.92960      9.16199         0.000219      0.008653     -0.117583
      3.66188      3.85925      4.66257        -0.018519     -0.034464     -0.005471
      3.70139     11.61524     13.81648         0.001357     -0.003047     -0.001604
     -4.78015      8.46980      0.05268        -0.011118      0.005678     -0.022064
      8.61941      0.73771      4.54185         0.010829     -0.053303     -0.040388
      2.03693     10.49273      9.18184        -0.014325     -0.008043      0.019539
      2.24232      2.93340     13.98349         0.007020     -0.047798     -0.025168
      8.15548      6.29366      4.67839         0.011918      0.004241     -0.004174
 -----------------------------------------------------------------------------------
    total drift:                                0.162392      0.083648     -0.017452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.77332811 eV

  energy  without entropy=    -1002.77332811  energy(sigma->0) =    -1002.77332811
 
 d Force = 0.1429313E-02[ 0.240E-03, 0.262E-02]  d Energy = 0.1260945E-02 0.168E-03
 d Force =-0.3032835E+01[-0.304E+01,-0.303E+01]  d Ewald  =-0.3499681E+01 0.467E+00


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


    POTLOK:  cpu time      2.2439: real time      2.2498


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


 stress matrix after NEB project (eV)
      0.15238      0.00466     -0.15219
      0.00403     -0.02626      0.21894
     -0.15274      0.21939     -0.02339
  FORCES: max atom, RMS     0.187665    0.071075
  FORCE total and by dimension    0.742040    0.186705
  Stress total and by dimension    0.408720    0.219390


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


    WAVPRE:  cpu time      0.0167: real time      0.0169
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44070.00 KBytes
  max/ min on nodes  :       1711.58        976.70

    ORTHCH:  cpu time      0.1743: real time      0.1747
    POTLOK:  cpu time      2.2837: real time      2.2895
    EDDIAG:  cpu time      0.4763: real time      0.4777
     LOOP+:  cpu time    402.4418: real time    403.5249


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.5598: real time      2.5664
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5667: real time      2.5733

 eigenvalue-minimisations  :  2930
 total energy-change (2. order) : 0.2093436E-01  (-0.5740511E+00)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676105 magnetization      -0.0694996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63671.73666768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97442984
  PAW double counting   =     84629.20304612   -92062.42608222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.08194919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.75239370 eV

  energy without entropy =    -1002.75239370  energy(sigma->0) =    -1002.75239370


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




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


    TRIAL :  cpu time      3.0444: real time      3.0523
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0458: real time      3.0538

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.2399518E-01  (-0.2399517E-01)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676105 magnetization      -0.0694996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63671.73666768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97442984
  PAW double counting   =     84629.20304612   -92062.42608222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.10594437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77638888 eV

  energy without entropy =    -1002.77638888  energy(sigma->0) =    -1002.77638888


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




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


    TRIAL :  cpu time      3.2912: real time      3.2997
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2923: real time      3.3011

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1639283E-02  (-0.1639283E-02)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676105 magnetization      -0.0694996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63671.73666768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97442984
  PAW double counting   =     84629.20304612   -92062.42608222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.10758366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77802816 eV

  energy without entropy =    -1002.77802816  energy(sigma->0) =    -1002.77802816


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




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


    TRIAL :  cpu time      3.0858: real time      3.0941
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0869: real time      3.0956

 eigenvalue-minimisations  :  3790
 total energy-change (2. order) :-0.1270210E-03  (-0.1270207E-03)
 number of electron     770.9999973 magnetization       1.0000000
 augmentation part      164.1676105 magnetization      -0.0694996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63671.73666768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97442984
  PAW double counting   =     84629.20304612   -92062.42608222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.10771068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77815518 eV

  energy without entropy =    -1002.77815518  energy(sigma->0) =    -1002.77815518


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2034: real time      3.2117
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1366: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      3.3409: real time      3.3500

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1816908E-04  (-0.1816871E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1731038 magnetization      -0.0692694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63671.73666768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97442984
  PAW double counting   =     84629.20304612   -92062.42608222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.10772885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77817335 eV

  energy without entropy =    -1002.77817335  energy(sigma->0) =    -1002.77817335


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4268: real time      0.4278
    SETDIJ:  cpu time      1.7752: real time      1.7798
    TRIAL :  cpu time      1.7190: real time      1.7238
    CORREC:  cpu time      3.0856: real time      3.0937
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.1493: real time      7.1683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2080654E-02  (-0.3127473E-03)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1748014 magnetization      -0.0693243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63666.32815343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72411380
  PAW double counting   =     84637.02501586   -92070.56940214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.94249622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77609270 eV

  energy without entropy =    -1002.77609270  energy(sigma->0) =    -1002.77609270


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4443: real time      0.4456
    SETDIJ:  cpu time      1.7896: real time      1.7940
    TRIAL :  cpu time      1.8433: real time      1.8486
    CORREC:  cpu time      3.2492: real time      3.2578
    CHARGE:  cpu time      0.1632: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      7.4907: real time      7.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141984E-03  (-0.1282920E-02)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1741556 magnetization      -0.0696150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63667.12469038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76340044
  PAW double counting   =     84636.56060102   -92070.21322955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21678.07731787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77640689 eV

  energy without entropy =    -1002.77640689  energy(sigma->0) =    -1002.77640689


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8031: real time      1.8077
    TRIAL :  cpu time      1.7680: real time      1.7730
    CORREC:  cpu time      3.1763: real time      3.1846
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3511: real time      7.3709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221386E-02  (-0.1525210E-03)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1779915 magnetization      -0.0693499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.12262112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.88269463
  PAW double counting   =     84631.87749405   -92065.11199685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.61802842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77762828 eV

  energy without entropy =    -1002.77762828  energy(sigma->0) =    -1002.77762828


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4283: real time      0.4293
    SETDIJ:  cpu time      1.7797: real time      1.7843
    TRIAL :  cpu time      1.7823: real time      1.7872
    CORREC:  cpu time      3.1588: real time      3.1672
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2868: real time      7.3087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1492157E-03  (-0.1781317E-03)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1794700 magnetization      -0.0690290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.75914944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90987397
  PAW double counting   =     84632.00968230   -92065.48837468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.76463907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77777750 eV

  energy without entropy =    -1002.77777750  energy(sigma->0) =    -1002.77777750


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4290
    SETDIJ:  cpu time      1.7876: real time      1.7920
    TRIAL :  cpu time      1.7255: real time      1.7303
    CORREC:  cpu time      3.0473: real time      3.0553
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.1281: real time      7.1471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762495E-03  (-0.1675394E-03)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1816617 magnetization      -0.0690399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.43564596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89255312
  PAW double counting   =     84631.68042390   -92065.09787503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.13223920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77795375 eV

  energy without entropy =    -1002.77795375  energy(sigma->0) =    -1002.77795375


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4488
    SETDIJ:  cpu time      1.8033: real time      1.8079
    TRIAL :  cpu time      1.8146: real time      1.8194
    CORREC:  cpu time      3.0899: real time      3.0982
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2998: real time      7.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1726749E-03  (-0.6642395E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1806132 magnetization      -0.0692852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.32456532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87896846
  PAW double counting   =     84632.18561166   -92065.70574067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.12722999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77812642 eV

  energy without entropy =    -1002.77812642  energy(sigma->0) =    -1002.77812642


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4975
    SETDIJ:  cpu time      1.7945: real time      1.7991
    TRIAL :  cpu time      1.7259: real time      1.7307
    CORREC:  cpu time      3.1299: real time      3.1382
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2848: real time      7.3042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5707271E-04  (-0.4201153E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1776182 magnetization      -0.0695252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.31605840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87469901
  PAW double counting   =     84632.58658981   -92066.10953159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.12871175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77818349 eV

  energy without entropy =    -1002.77818349  energy(sigma->0) =    -1002.77818349


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4280: real time      0.4290
    SETDIJ:  cpu time      1.7832: real time      1.7878
    TRIAL :  cpu time      1.7257: real time      1.7305
    CORREC:  cpu time      3.1486: real time      3.1569
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2236: real time      7.2431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3764698E-04  (-0.3728473E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1760691 magnetization      -0.0694003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.18784817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86681711
  PAW double counting   =     84632.82530575   -92066.24715351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35017175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77822114 eV

  energy without entropy =    -1002.77822114  energy(sigma->0) =    -1002.77822114


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4287: real time      0.4300
    SETDIJ:  cpu time      1.7824: real time      1.7868
    TRIAL :  cpu time      1.7232: real time      1.7280
    CORREC:  cpu time      3.0908: real time      3.0989
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.1626: real time      7.1818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3909563E-04  (-0.4182361E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1732421 magnetization      -0.0692748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.19430602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86628930
  PAW double counting   =     84633.00081365   -92066.40394309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36194352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77826024 eV

  energy without entropy =    -1002.77826024  energy(sigma->0) =    -1002.77826024


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4291: real time      0.4303
    SETDIJ:  cpu time      1.8083: real time      1.8129
    TRIAL :  cpu time      1.7559: real time      1.7605
    CORREC:  cpu time      3.1157: real time      3.1242
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.2627: real time      7.2821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4511038E-04  (-0.5107385E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1709304 magnetization      -0.0692462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.09336998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86045927
  PAW double counting   =     84633.16123699   -92066.49709517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52436588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77830535 eV

  energy without entropy =    -1002.77830535  energy(sigma->0) =    -1002.77830535


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4983: real time      0.4995
    SETDIJ:  cpu time      1.9796: real time      1.9846
    TRIAL :  cpu time      1.7363: real time      1.7411
    CORREC:  cpu time      3.0614: real time      3.0695
    CHARGE:  cpu time      0.1433: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.4200: real time      7.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4970393E-04  (-0.4843687E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1690445 magnetization      -0.0693405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.03477144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85503405
  PAW double counting   =     84633.44452400   -92066.77672362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.58124746
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77835505 eV

  energy without entropy =    -1002.77835505  energy(sigma->0) =    -1002.77835505


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5006: real time      0.5020
    SETDIJ:  cpu time      1.8168: real time      1.8215
    TRIAL :  cpu time      1.7263: real time      1.7309
    CORREC:  cpu time      3.0536: real time      3.0616
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2356: real time      7.2547

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3628293E-04  (-0.4015396E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1697920 magnetization      -0.0693468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.87774450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84435078
  PAW double counting   =     84633.62297218   -92066.96064073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.72215849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77839133 eV

  energy without entropy =    -1002.77839133  energy(sigma->0) =    -1002.77839133


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4283: real time      0.4295
    SETDIJ:  cpu time      1.7826: real time      1.7873
    TRIAL :  cpu time      1.7375: real time      1.7421
    CORREC:  cpu time      3.0664: real time      3.0744
    CHARGE:  cpu time      0.1376: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.1530: real time      7.1725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4039724E-04  (-0.4703045E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1725130 magnetization      -0.0693874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.86838735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84421486
  PAW double counting   =     84633.49404402   -92066.83386562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.72926707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77843173 eV

  energy without entropy =    -1002.77843173  energy(sigma->0) =    -1002.77843173


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4297: real time      0.4308
    SETDIJ:  cpu time      1.7854: real time      1.7903
    TRIAL :  cpu time      1.7721: real time      1.7771
    CORREC:  cpu time      3.0721: real time      3.0803
    CHARGE:  cpu time      0.1657: real time      0.1660
    --------------------------------------------
      LOOP:  cpu time      7.2259: real time      7.2458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2667127E-04  (-0.2810518E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1723749 magnetization      -0.0693932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.92978490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84770041
  PAW double counting   =     84633.13512352   -92066.51395688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.63236998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77845840 eV

  energy without entropy =    -1002.77845840  energy(sigma->0) =    -1002.77845840


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4695: real time      0.4706
    SETDIJ:  cpu time      1.9232: real time      1.9283
    TRIAL :  cpu time      1.8294: real time      1.8344
    CORREC:  cpu time      3.1195: real time      3.1278
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4942: real time      7.5141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2773493E-04  (-0.6599632E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1722181 magnetization      -0.0693995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.94819856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84867360
  PAW double counting   =     84633.11258052   -92066.48384359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.62252754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77848614 eV

  energy without entropy =    -1002.77848614  energy(sigma->0) =    -1002.77848614


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5057: real time      0.5071
    SETDIJ:  cpu time      1.7961: real time      1.8007
    TRIAL :  cpu time      1.7529: real time      1.7575
    CORREC:  cpu time      3.0821: real time      3.0905
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.2904: real time      7.3102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6626331E-05  (-0.2312640E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1720956 magnetization      -0.0694035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.97235613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84993029
  PAW double counting   =     84633.08172337   -92066.44369377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60892594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77849276 eV

  energy without entropy =    -1002.77849276  energy(sigma->0) =    -1002.77849276


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.8058: real time      1.8104
    TRIAL :  cpu time      1.7140: real time      1.7187
    CORREC:  cpu time      3.0640: real time      3.0720
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.1950: real time      7.2142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2471614E-05  (-0.2950737E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1720396 magnetization      -0.0694034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63668.99868993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85127779
  PAW double counting   =     84633.04959578   -92066.40346026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59204805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77849524 eV

  energy without entropy =    -1002.77849524  energy(sigma->0) =    -1002.77849524


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4277: real time      0.4287
    SETDIJ:  cpu time      1.7833: real time      1.7878
    TRIAL :  cpu time      1.8561: real time      1.8612
    CORREC:  cpu time      3.0947: real time      3.1028
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.3138: real time      7.3332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3609792E-05  (-0.4761098E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1719311 magnetization      -0.0694023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.02608431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85264314
  PAW double counting   =     84633.01850838   -92066.36746431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.57093119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77849884 eV

  energy without entropy =    -1002.77849884  energy(sigma->0) =    -1002.77849884


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4417
    SETDIJ:  cpu time      1.9818: real time      1.9868
    TRIAL :  cpu time      1.8318: real time      1.8366
    CORREC:  cpu time      3.1173: real time      3.1257
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.5286: real time      7.5486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6733491E-05  (-0.3644874E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1719526 magnetization      -0.0694065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.08188206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85542410
  PAW double counting   =     84632.94893672   -92066.28769776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52811600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77850558 eV

  energy without entropy =    -1002.77850558  energy(sigma->0) =    -1002.77850558


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5092: real time      0.5104
    SETDIJ:  cpu time      1.7910: real time      1.7956
    TRIAL :  cpu time      1.7288: real time      1.7335
    CORREC:  cpu time      3.0949: real time      3.1031
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.2701: real time      7.2892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3876499E-05  (-0.3941581E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1719348 magnetization      -0.0694127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.11095177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85675566
  PAW double counting   =     84632.91507006   -92066.25339622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50081662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77850945 eV

  energy without entropy =    -1002.77850945  energy(sigma->0) =    -1002.77850945


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5163: real time      0.5177
    SETDIJ:  cpu time      1.7735: real time      1.7779
    TRIAL :  cpu time      1.7464: real time      1.7513
    CORREC:  cpu time      3.0510: real time      3.0591
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2246: real time      7.2442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4114714E-05  (-0.6028676E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1718161 magnetization      -0.0694216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.14796322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85845716
  PAW double counting   =     84632.87063234   -92066.20595438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46851490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77851357 eV

  energy without entropy =    -1002.77851357  energy(sigma->0) =    -1002.77851357


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4320
    SETDIJ:  cpu time      1.7864: real time      1.7910
    TRIAL :  cpu time      1.7859: real time      1.7907
    CORREC:  cpu time      3.0960: real time      3.1041
    CHARGE:  cpu time      0.1434: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.2438: real time      7.2632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8109419E-05  (-0.1315199E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1717414 magnetization      -0.0694205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.20593465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86110380
  PAW double counting   =     84632.80809588   -92066.13530675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.42130939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77852168 eV

  energy without entropy =    -1002.77852168  energy(sigma->0) =    -1002.77852168


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4494
    SETDIJ:  cpu time      1.7995: real time      1.8041
    TRIAL :  cpu time      1.8171: real time      1.8221
    CORREC:  cpu time      3.2262: real time      3.2346
    CHARGE:  cpu time      0.1530: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.4451: real time      7.4645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348832E-05  (-0.2904406E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1713460 magnetization      -0.0694129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.21041500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86127522
  PAW double counting   =     84632.81096871   -92066.13591772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.41926368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77852303 eV

  energy without entropy =    -1002.77852303  energy(sigma->0) =    -1002.77852303


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4964: real time      0.4978
    SETDIJ:  cpu time      1.7964: real time      1.8008
    TRIAL :  cpu time      1.9069: real time      1.9121
    CORREC:  cpu time      3.2165: real time      3.2249
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.5594: real time      7.5799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2766668E-05  (-0.1170121E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1711325 magnetization      -0.0694158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.22358149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86175582
  PAW double counting   =     84632.81119129   -92066.12121076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.42151009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77852579 eV

  energy without entropy =    -1002.77852579  energy(sigma->0) =    -1002.77852579


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4929
    SETDIJ:  cpu time      1.7858: real time      1.7903
    TRIAL :  cpu time      1.9218: real time      1.9270
    CORREC:  cpu time      3.1343: real time      3.1425
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4715: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6503542E-06  (-0.3176121E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1708796 magnetization      -0.0694315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.23631211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86222692
  PAW double counting   =     84632.81360484   -92066.11680073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.41607480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77852644 eV

  energy without entropy =    -1002.77852644  energy(sigma->0) =    -1002.77852644


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4274: real time      0.4287
    SETDIJ:  cpu time      1.8318: real time      1.8363
    TRIAL :  cpu time      1.9118: real time      1.9170
    CORREC:  cpu time      3.1393: real time      3.1475
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4569: real time      7.4769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3235691E-05  (-0.1079068E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1701186 magnetization      -0.0694869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.25931805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86307949
  PAW double counting   =     84632.81616647   -92066.11273501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.40055201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77852968 eV

  energy without entropy =    -1002.77852968  energy(sigma->0) =    -1002.77852968


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5001: real time      0.5013
    SETDIJ:  cpu time      1.8055: real time      1.8101
    TRIAL :  cpu time      1.9130: real time      1.9182
    CORREC:  cpu time      3.1501: real time      3.1583
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.5252: real time      7.5451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1341818E-05  (-0.8208218E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1701465 magnetization      -0.0694795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.32352865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86543467
  PAW double counting   =     84632.78561420   -92066.05795230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36292836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853102 eV

  energy without entropy =    -1002.77853102  energy(sigma->0) =    -1002.77853102


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5442: real time      0.5457
    SETDIJ:  cpu time      1.7879: real time      1.7923
    TRIAL :  cpu time      1.7554: real time      1.7603
    CORREC:  cpu time      3.0499: real time      3.0579
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.2783: real time      7.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8117655E-05  (-0.3247156E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1701197 magnetization      -0.0694604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.33201781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86582706
  PAW double counting   =     84632.79723133   -92066.07273116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35167799
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853914 eV

  energy without entropy =    -1002.77853914  energy(sigma->0) =    -1002.77853914


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4502
    SETDIJ:  cpu time      1.7800: real time      1.7845
    TRIAL :  cpu time      1.7215: real time      1.7260
    CORREC:  cpu time      3.0493: real time      3.0573
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1371: real time      7.1565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3247682E-05  (-0.3798264E-06)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700957 magnetization      -0.0694511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.33032677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86583533
  PAW double counting   =     84632.79657506   -92066.06991548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35553995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77854239 eV

  energy without entropy =    -1002.77854239  energy(sigma->0) =    -1002.77854239


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4295: real time      0.4305
    SETDIJ:  cpu time      1.7773: real time      1.7819
    TRIAL :  cpu time      1.7250: real time      1.7299
    CORREC:  cpu time      3.1287: real time      3.1369
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.2031: real time      7.2226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3776659E-06  (-0.8906651E-07)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700938 magnetization      -0.0694493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.32730758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86577050
  PAW double counting   =     84632.79442978   -92066.06563846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36062644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77854277 eV

  energy without entropy =    -1002.77854277  energy(sigma->0) =    -1002.77854277


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.7798: real time      1.7843
    TRIAL :  cpu time      1.8671: real time      1.8722
    CORREC:  cpu time      3.1690: real time      3.1773
    EDDIAG:  cpu time      0.4583: real time      0.4595
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.8603: real time      7.8811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305307E-07  (-0.4702310E-07)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700948 magnetization      -0.0694494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.06398827
  Ewald energy   TEWEN  =     -6015.02600044
  -Hartree energ DENC   =    -63669.32765456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86581298
  PAW double counting   =     84632.79603189   -92066.06716228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36040024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77854278 eV

  energy without entropy =    -1002.77854278  energy(sigma->0) =    -1002.77854278


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


  average scaling for gradient   0.2531


 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 -86.7950       2 -54.8967       3 -51.8258       4 -55.2455       5 -55.1894
       6 -50.7628       7 -50.6269       8 -52.0771       9 -50.2759      10-103.7029
      11-105.2071      12-103.9191      13-104.8468      14-105.3939      15-103.9539
      16-105.2300      17-106.3397      18-105.7644      19-105.4489      20-105.4910
      21-105.3546      22-104.3052      23-105.5132      24 -85.3679      25 -85.5104
      26 -86.4076      27 -85.3166      28 -85.3575      29 -85.7455      30 -85.2894
      31 -83.7966      32 -87.3288      33 -85.5835      34 -84.4563      35 -85.3099
      36 -85.5314      37 -86.2975      38-126.0729      39-122.9861      40-125.6301
      41-126.6180      42-127.8796      43-125.5845      44-125.4555      45-124.9792
      46-122.3227      47-123.3628      48-127.3989      49-125.3334      50-125.6537
      51-125.6014      52-125.3895      53-124.9155      54-124.2510      55-123.0684
      56-123.3088      57-122.5752      58-125.3974      59-126.5739      60-127.3347
      61-125.4606      62-125.5869      63-125.3398      64-124.2507      65-125.3793
      66-125.1187      67-125.1378      68-125.4481      69-122.5430      70-125.5653
      71-127.7967      72-122.5274      73-126.2529      74-123.6560      75-123.1405
      76-125.0377      77-127.6512      78-126.8556      79-126.8013      80-122.8225
      81-126.9634      82-124.3211      83-122.5662      84-126.0103      85-123.6182
      86-125.4729      87-125.9347      88-125.4412      89-125.5283      90-124.0303
      91-125.5519      92-123.7048      93-123.1175      94-126.7883      95-127.1782
      96-125.4503      97-125.3645      98-123.9697      99-124.9508     100-126.1008
     101-125.0727     102-126.9998     103-126.7846     104-127.0970     105-122.3057
     106-123.8893     107-125.6561     108-124.7064     109-123.3187
 
 
 
 E-fermi :  -0.2306     XC(G=0):  -6.7211     alpha+bet : -6.1686

 Fermi energy:        -0.2305948823

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1990      1.00000
      2    -141.1456      1.00000
      3    -140.8484      1.00000
      4    -138.0128      1.00000
      5    -137.7487      1.00000
      6    -136.6965      1.00000
      7    -136.5532      1.00000
      8    -136.2057      1.00000
      9    -114.0312      1.00000
     10    -107.1655      1.00000
     11    -106.5903      1.00000
     12    -106.3376      1.00000
     13    -106.3168      1.00000
     14    -106.2712      1.00000
     15    -106.2186      1.00000
     16    -106.1756      1.00000
     17    -106.0525      1.00000
     18    -106.0302      1.00000
     19    -105.6691      1.00000
     20    -105.1268      1.00000
     21    -104.7760      1.00000
     22    -104.7466      1.00000
     23    -104.5261      1.00000
     24     -95.4441      1.00000
     25     -95.4150      1.00000
     26     -95.3948      1.00000
     27     -95.3909      1.00000
     28     -95.3691      1.00000
     29     -95.3374      1.00000
     30     -95.0988      1.00000
     31     -95.0615      1.00000
     32     -95.0459      1.00000
     33     -92.3052      1.00000
     34     -92.1962      1.00000
     35     -92.1821      1.00000
     36     -92.0425      1.00000
     37     -91.9319      1.00000
     38     -91.9138      1.00000
     39     -90.9222      1.00000
     40     -90.9129      1.00000
     41     -90.8983      1.00000
     42     -90.7997      1.00000
     43     -90.7663      1.00000
     44     -90.7376      1.00000
     45     -90.4323      1.00000
     46     -90.4214      1.00000
     47     -90.4097      1.00000
     48     -69.9882      1.00000
     49     -69.9623      1.00000
     50     -69.9367      1.00000
     51     -66.9350      1.00000
     52     -66.8870      1.00000
     53     -66.8584      1.00000
     54     -66.3428      1.00000
     55     -66.3284      1.00000
     56     -66.2831      1.00000
     57     -66.0944      1.00000
     58     -66.0907      1.00000
     59     -66.0785      1.00000
     60     -66.0433      1.00000
     61     -66.0332      1.00000
     62     -66.0214      1.00000
     63     -66.0105      1.00000
     64     -65.9974      1.00000
     65     -65.9707      1.00000
     66     -65.9610      1.00000
     67     -65.9548      1.00000
     68     -65.9393      1.00000
     69     -65.9258      1.00000
     70     -65.9092      1.00000
     71     -65.8459      1.00000
     72     -65.8328      1.00000
     73     -65.7965      1.00000
     74     -65.7775      1.00000
     75     -65.7744      1.00000
     76     -65.7320      1.00000
     77     -65.7014      1.00000
     78     -65.4224      1.00000
     79     -65.3975      1.00000
     80     -65.3731      1.00000
     81     -64.9072      1.00000
     82     -64.8654      1.00000
     83     -64.7920      1.00000
     84     -64.5543      1.00000
     85     -64.5254      1.00000
     86     -64.5029      1.00000
     87     -64.4772      1.00000
     88     -64.4553      1.00000
     89     -64.4170      1.00000
     90     -64.2918      1.00000
     91     -64.2610      1.00000
     92     -64.2094      1.00000
     93     -26.6753      1.00000
     94     -25.8891      1.00000
     95     -25.8582      1.00000
     96     -25.3622      1.00000
     97     -25.1223      1.00000
     98     -25.0607      1.00000
     99     -25.0226      1.00000
    100     -24.8172      1.00000
    101     -24.7378      1.00000
    102     -24.7276      1.00000
    103     -24.5941      1.00000
    104     -24.5715      1.00000
    105     -24.4364      1.00000
    106     -24.1732      1.00000
    107     -23.9866      1.00000
    108     -23.9281      1.00000
    109     -23.7880      1.00000
    110     -23.4596      1.00000
    111     -23.2617      1.00000
    112     -23.2088      1.00000
    113     -23.1520      1.00000
    114     -23.1341      1.00000
    115     -23.0712      1.00000
    116     -23.0259      1.00000
    117     -23.0145      1.00000
    118     -22.9676      1.00000
    119     -22.8411      1.00000
    120     -22.8038      1.00000
    121     -22.7683      1.00000
    122     -22.6931      1.00000
    123     -22.5569      1.00000
    124     -22.4307      1.00000
    125     -22.3317      1.00000
    126     -22.2660      1.00000
    127     -22.2232      1.00000
    128     -22.1740      1.00000
    129     -22.1214      1.00000
    130     -22.1094      1.00000
    131     -22.1005      1.00000
    132     -22.0905      1.00000
    133     -22.0316      1.00000
    134     -22.0068      1.00000
    135     -21.9754      1.00000
    136     -21.9380      1.00000
    137     -21.8938      1.00000
    138     -21.8031      1.00000
    139     -21.7654      1.00000
    140     -21.7310      1.00000
    141     -21.5382      1.00000
    142     -21.3393      1.00000
    143     -21.1620      1.00000
    144     -20.8452      1.00000
    145     -20.8002      1.00000
    146     -20.7578      1.00000
    147     -20.6686      1.00000
    148     -20.6210      1.00000
    149     -20.3882      1.00000
    150     -20.3393      1.00000
    151     -19.9480      1.00000
    152     -19.8990      1.00000
    153     -19.8779      1.00000
    154     -19.7750      1.00000
    155     -19.5208      1.00000
    156     -19.3107      1.00000
    157     -19.2888      1.00000
    158     -19.1191      1.00000
    159     -18.9797      1.00000
    160     -18.8843      1.00000
    161     -18.8255      1.00000
    162     -18.7928      1.00000
    163     -18.5856      1.00000
    164     -18.4012      1.00000
    165     -15.1611      1.00000
    166     -14.3587      1.00000
    167     -14.1137      1.00000
    168     -13.9072      1.00000
    169     -13.4025      1.00000
    170     -12.9231      1.00000
    171     -12.8029      1.00000
    172     -12.6352      1.00000
    173     -12.4471      1.00000
    174     -12.3198      1.00000
    175     -12.1305      1.00000
    176     -11.9782      1.00000
    177     -11.6436      1.00000
    178     -11.6284      1.00000
    179     -11.4822      1.00000
    180     -11.3607      1.00000
    181     -11.0009      1.00000
    182     -10.8311      1.00000
    183     -10.7141      1.00000
    184     -10.6767      1.00000
    185     -10.4983      1.00000
    186     -10.4258      1.00000
    187     -10.3536      1.00000
    188     -10.2552      1.00000
    189     -10.1337      1.00000
    190     -10.0979      1.00000
    191     -10.0071      1.00000
    192      -9.8713      1.00000
    193      -9.7854      1.00000
    194      -9.6712      1.00000
    195      -9.5865      1.00000
    196      -9.5028      1.00000
    197      -9.3935      1.00000
    198      -9.3365      1.00000
    199      -9.2744      1.00000
    200      -9.1367      1.00000
    201      -9.0481      1.00000
    202      -9.0138      1.00000
    203      -8.9956      1.00000
    204      -8.9187      1.00000
    205      -8.9125      1.00000
    206      -8.8807      1.00000
    207      -8.8470      1.00000
    208      -8.7891      1.00000
    209      -8.6917      1.00000
    210      -8.6378      1.00000
    211      -8.5633      1.00000
    212      -8.5460      1.00000
    213      -8.5170      1.00000
    214      -8.3733      1.00000
    215      -8.3579      1.00000
    216      -8.2999      1.00000
    217      -8.1143      1.00000
    218      -8.0519      1.00000
    219      -7.9533      1.00000
    220      -7.8736      1.00000
    221      -7.8468      1.00000
    222      -7.7672      1.00000
    223      -7.7215      1.00000
    224      -7.6834      1.00000
    225      -7.6629      1.00000
    226      -7.5959      1.00000
    227      -7.5637      1.00000
    228      -7.5199      1.00000
    229      -7.4592      1.00000
    230      -7.4232      1.00000
    231      -7.4140      1.00000
    232      -7.3455      1.00000
    233      -7.3392      1.00000
    234      -7.2895      1.00000
    235      -7.1753      1.00000
    236      -7.0995      1.00000
    237      -6.9991      1.00000
    238      -6.8809      1.00000
    239      -6.8516      1.00000
    240      -6.8150      1.00000
    241      -6.7392      1.00000
    242      -6.6966      1.00000
    243      -6.6335      1.00000
    244      -6.5895      1.00000
    245      -6.5397      1.00000
    246      -6.5047      1.00000
    247      -6.4724      1.00000
    248      -6.4030      1.00000
    249      -6.3856      1.00000
    250      -6.3588      1.00000
    251      -6.2803      1.00000
    252      -6.2536      1.00000
    253      -6.2317      1.00000
    254      -6.1908      1.00000
    255      -6.1590      1.00000
    256      -6.1313      1.00000
    257      -6.1027      1.00000
    258      -6.0764      1.00000
    259      -6.0261      1.00000
    260      -6.0050      1.00000
    261      -5.9925      1.00000
    262      -5.9685      1.00000
    263      -5.9433      1.00000
    264      -5.9295      1.00000
    265      -5.8952      1.00000
    266      -5.8620      1.00000
    267      -5.8430      1.00000
    268      -5.8336      1.00000
    269      -5.7946      1.00000
    270      -5.7710      1.00000
    271      -5.7520      1.00000
    272      -5.7148      1.00000
    273      -5.6845      1.00000
    274      -5.6611      1.00000
    275      -5.6353      1.00000
    276      -5.6042      1.00000
    277      -5.5939      1.00000
    278      -5.5764      1.00000
    279      -5.5398      1.00000
    280      -5.5124      1.00000
    281      -5.4785      1.00000
    282      -5.4517      1.00000
    283      -5.4347      1.00000
    284      -5.4166      1.00000
    285      -5.3873      1.00000
    286      -5.3687      1.00000
    287      -5.3553      1.00000
    288      -5.3416      1.00000
    289      -5.3275      1.00000
    290      -5.2826      1.00000
    291      -5.2725      1.00000
    292      -5.2371      1.00000
    293      -5.1790      1.00000
    294      -5.1372      1.00000
    295      -5.1234      1.00000
    296      -5.0930      1.00000
    297      -5.0453      1.00000
    298      -4.9952      1.00000
    299      -4.9786      1.00000
    300      -4.9198      1.00000
    301      -4.8533      1.00000
    302      -4.8392      1.00000
    303      -4.8092      1.00000
    304      -4.7223      1.00000
    305      -4.7079      1.00000
    306      -4.6621      1.00000
    307      -4.6366      1.00000
    308      -4.5414      1.00000
    309      -4.5222      1.00000
    310      -4.5049      1.00000
    311      -4.4477      1.00000
    312      -4.4273      1.00000
    313      -4.3875      1.00000
    314      -4.3699      1.00000
    315      -4.3484      1.00000
    316      -4.3142      1.00000
    317      -4.2855      1.00000
    318      -4.2578      1.00000
    319      -4.2427      1.00000
    320      -4.1773      1.00000
    321      -4.1568      1.00000
    322      -4.1221      1.00000
    323      -4.0872      1.00000
    324      -4.0612      1.00000
    325      -4.0350      1.00000
    326      -3.9742      1.00000
    327      -3.9331      1.00000
    328      -3.9164      1.00000
    329      -3.8924      1.00000
    330      -3.8771      1.00000
    331      -3.8564      1.00000
    332      -3.8282      1.00000
    333      -3.8268      1.00000
    334      -3.8095      1.00000
    335      -3.7629      1.00000
    336      -3.7329      1.00000
    337      -3.7044      1.00000
    338      -3.6980      1.00000
    339      -3.6443      1.00000
    340      -3.6327      1.00000
    341      -3.5997      1.00000
    342      -3.5777      1.00000
    343      -3.5018      1.00000
    344      -3.4768      1.00000
    345      -3.4098      1.00000
    346      -3.3499      1.00000
    347      -3.3313      1.00000
    348      -3.2877      1.00000
    349      -3.2297      1.00000
    350      -3.1530      1.00000
    351      -3.1511      1.00000
    352      -3.0844      1.00000
    353      -3.0775      1.00000
    354      -2.9987      1.00000
    355      -2.9192      1.00000
    356      -2.9035      1.00000
    357      -2.8606      1.00000
    358      -2.8008      1.00000
    359      -2.7786      1.00000
    360      -2.7605      1.00000
    361      -2.7163      1.00000
    362      -2.6764      1.00000
    363      -2.5687      1.00000
    364      -2.4919      1.00000
    365      -2.4772      1.00000
    366      -2.4332      1.00000
    367      -2.3765      1.00000
    368      -2.3361      1.00000
    369      -2.3117      1.00000
    370      -2.2057      1.00000
    371      -2.1301      1.00000
    372      -1.8719      1.00000
    373      -1.8153      1.00000
    374      -1.7812      1.00000
    375      -1.6544      1.00000
    376      -1.6353      1.00000
    377      -1.4862      1.00000
    378      -1.4412      1.00000
    379      -1.3061      1.00000
    380      -1.0339      1.00000
    381      -0.8128      1.00000
    382      -0.7865      1.00000
    383      -0.7564      1.00000
    384      -0.7523      1.00000
    385      -0.7385      1.00000
    386      -0.4587      1.00000
    387       3.1429      0.00000
    388       3.7139      0.00000
    389       3.8315      0.00000
    390       3.9203      0.00000
    391       4.3059      0.00000
    392       4.5293      0.00000
    393       4.6349      0.00000
    394       4.7810      0.00000
    395       4.8499      0.00000
    396       4.9050      0.00000
    397       4.9467      0.00000
    398       5.0487      0.00000
    399       5.1953      0.00000
    400       5.2334      0.00000
    401       5.4566      0.00000
    402       5.4917      0.00000
    403       5.4992      0.00000
    404       5.5649      0.00000
    405       5.6664      0.00000
    406       5.7128      0.00000
    407       5.7596      0.00000
    408       5.7741      0.00000
    409       5.9158      0.00000
    410       5.9560      0.00000
    411       5.9645      0.00000
    412       6.0101      0.00000
    413       6.0429      0.00000
    414       6.0965      0.00000
    415       6.1227      0.00000
    416       6.1930      0.00000
    417       6.2093      0.00000
    418       6.2767      0.00000
    419       6.3222      0.00000
    420       6.3751      0.00000
    421       6.4069      0.00000
    422       6.4604      0.00000
    423       6.5019      0.00000
    424       6.5360      0.00000
    425       6.5832      0.00000
    426       6.6163      0.00000
    427       6.6910      0.00000
    428       6.7068      0.00000
    429       6.7783      0.00000
    430       6.8336      0.00000
    431       6.8905      0.00000
    432       6.9387      0.00000
    433       6.9517      0.00000
    434       6.9909      0.00000
    435       6.9967      0.00000
    436       7.0887      0.00000
    437       7.1026      0.00000
    438       7.1566      0.00000
    439       7.1887      0.00000
    440       7.2481      0.00000
    441       7.2748      0.00000
    442       7.2894      0.00000
    443       7.3435      0.00000
    444       7.3717      0.00000
    445       7.3930      0.00000
    446       7.4327      0.00000
    447       7.4359      0.00000
    448       7.4745      0.00000
    449       7.4920      0.00000
    450       7.5270      0.00000
    451       7.5461      0.00000
    452       7.5785      0.00000
    453       7.5828      0.00000
    454       7.6222      0.00000
    455       7.6649      0.00000
    456       7.7030      0.00000
    457       7.7523      0.00000
    458       7.7673      0.00000
    459       7.7742      0.00000
    460       7.8063      0.00000
    461       7.8304      0.00000
    462       7.8684      0.00000
    463       7.8944      0.00000
    464       7.9269      0.00000
    465       7.9492      0.00000
    466       7.9944      0.00000
    467       8.0126      0.00000
    468       8.0303      0.00000
    469       8.0943      0.00000
    470       8.1270      0.00000
    471       8.1567      0.00000
    472       8.1651      0.00000
    473       8.2128      0.00000
    474       8.2269      0.00000
    475       8.2399      0.00000
    476       8.2843      0.00000
    477       8.3089      0.00000
    478       8.3449      0.00000
    479       8.3640      0.00000
    480       8.4008      0.00000
    481       8.4196      0.00000
    482       8.4447      0.00000
    483       8.4846      0.00000
    484       8.5400      0.00000
    485       8.5875      0.00000
    486       8.6200      0.00000
    487       8.6352      0.00000
    488       8.6852      0.00000
    489       8.7019      0.00000
    490       8.7396      0.00000
    491       8.7543      0.00000
    492       8.7695      0.00000
    493       8.8002      0.00000
    494       8.8693      0.00000
    495       8.8957      0.00000
    496       8.9098      0.00000
    497       8.9520      0.00000
    498       9.0017      0.00000
    499       9.0130      0.00000
    500       9.0871      0.00000
    501       9.1009      0.00000
    502       9.1299      0.00000
    503       9.1457      0.00000
    504       9.1850      0.00000
    505       9.2138      0.00000
    506       9.2441      0.00000
    507       9.2678      0.00000
    508       9.2947      0.00000
    509       9.3511      0.00000
    510       9.4373      0.00000
    511       9.4586      0.00000
    512       9.4669      0.00000
    513       9.4858      0.00000
    514       9.5059      0.00000
    515       9.5159      0.00000
    516       9.6031      0.00000
    517       9.6319      0.00000
    518       9.6696      0.00000
    519       9.7428      0.00000
    520       9.7821      0.00000
 Fermi energy:        -0.2305948823

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1992      1.00000
      2    -141.1454      1.00000
      3    -140.8484      1.00000
      4    -138.0128      1.00000
      5    -137.7487      1.00000
      6    -136.6965      1.00000
      7    -136.5532      1.00000
      8    -136.2057      1.00000
      9    -114.1164      1.00000
     10    -107.1654      1.00000
     11    -106.5903      1.00000
     12    -106.3376      1.00000
     13    -106.3167      1.00000
     14    -106.2712      1.00000
     15    -106.2186      1.00000
     16    -106.1756      1.00000
     17    -106.0525      1.00000
     18    -106.0301      1.00000
     19    -105.6691      1.00000
     20    -105.1268      1.00000
     21    -104.7760      1.00000
     22    -104.7466      1.00000
     23    -104.5261      1.00000
     24     -95.4442      1.00000
     25     -95.4152      1.00000
     26     -95.3948      1.00000
     27     -95.3910      1.00000
     28     -95.3695      1.00000
     29     -95.3376      1.00000
     30     -95.0988      1.00000
     31     -95.0615      1.00000
     32     -95.0459      1.00000
     33     -92.3052      1.00000
     34     -92.1962      1.00000
     35     -92.1821      1.00000
     36     -92.0425      1.00000
     37     -91.9319      1.00000
     38     -91.9138      1.00000
     39     -90.9222      1.00000
     40     -90.9129      1.00000
     41     -90.8983      1.00000
     42     -90.7997      1.00000
     43     -90.7664      1.00000
     44     -90.7376      1.00000
     45     -90.4323      1.00000
     46     -90.4214      1.00000
     47     -90.4097      1.00000
     48     -70.0338      1.00000
     49     -70.0265      1.00000
     50     -70.0119      1.00000
     51     -66.9350      1.00000
     52     -66.8867      1.00000
     53     -66.8583      1.00000
     54     -66.3428      1.00000
     55     -66.3284      1.00000
     56     -66.2831      1.00000
     57     -66.0944      1.00000
     58     -66.0907      1.00000
     59     -66.0785      1.00000
     60     -66.0433      1.00000
     61     -66.0332      1.00000
     62     -66.0214      1.00000
     63     -66.0105      1.00000
     64     -65.9974      1.00000
     65     -65.9707      1.00000
     66     -65.9610      1.00000
     67     -65.9548      1.00000
     68     -65.9393      1.00000
     69     -65.9258      1.00000
     70     -65.9091      1.00000
     71     -65.8459      1.00000
     72     -65.8328      1.00000
     73     -65.7965      1.00000
     74     -65.7775      1.00000
     75     -65.7744      1.00000
     76     -65.7320      1.00000
     77     -65.7013      1.00000
     78     -65.4224      1.00000
     79     -65.3975      1.00000
     80     -65.3731      1.00000
     81     -64.9072      1.00000
     82     -64.8654      1.00000
     83     -64.7920      1.00000
     84     -64.5544      1.00000
     85     -64.5254      1.00000
     86     -64.5029      1.00000
     87     -64.4772      1.00000
     88     -64.4553      1.00000
     89     -64.4170      1.00000
     90     -64.2918      1.00000
     91     -64.2610      1.00000
     92     -64.2094      1.00000
     93     -26.6681      1.00000
     94     -25.8890      1.00000
     95     -25.8492      1.00000
     96     -25.3557      1.00000
     97     -25.1203      1.00000
     98     -25.0580      1.00000
     99     -25.0206      1.00000
    100     -24.8171      1.00000
    101     -24.7368      1.00000
    102     -24.7270      1.00000
    103     -24.5941      1.00000
    104     -24.5661      1.00000
    105     -24.4325      1.00000
    106     -24.1731      1.00000
    107     -23.9718      1.00000
    108     -23.9063      1.00000
    109     -23.7811      1.00000
    110     -23.4515      1.00000
    111     -23.2545      1.00000
    112     -23.2081      1.00000
    113     -23.1513      1.00000
    114     -23.1335      1.00000
    115     -23.0681      1.00000
    116     -23.0231      1.00000
    117     -23.0140      1.00000
    118     -22.9675      1.00000
    119     -22.8397      1.00000
    120     -22.8024      1.00000
    121     -22.7675      1.00000
    122     -22.6931      1.00000
    123     -22.5484      1.00000
    124     -22.4278      1.00000
    125     -22.3317      1.00000
    126     -22.2649      1.00000
    127     -22.2229      1.00000
    128     -22.1735      1.00000
    129     -22.1213      1.00000
    130     -22.1086      1.00000
    131     -22.1000      1.00000
    132     -22.0904      1.00000
    133     -22.0314      1.00000
    134     -22.0068      1.00000
    135     -21.9754      1.00000
    136     -21.9380      1.00000
    137     -21.8937      1.00000
    138     -21.8031      1.00000
    139     -21.7653      1.00000
    140     -21.7310      1.00000
    141     -21.5286      1.00000
    142     -21.3381      1.00000
    143     -21.1616      1.00000
    144     -20.8452      1.00000
    145     -20.8002      1.00000
    146     -20.7577      1.00000
    147     -20.6686      1.00000
    148     -20.6210      1.00000
    149     -20.3881      1.00000
    150     -20.3393      1.00000
    151     -19.9479      1.00000
    152     -19.8990      1.00000
    153     -19.8779      1.00000
    154     -19.7750      1.00000
    155     -19.5208      1.00000
    156     -19.3106      1.00000
    157     -19.2888      1.00000
    158     -19.1191      1.00000
    159     -18.9796      1.00000
    160     -18.8844      1.00000
    161     -18.8255      1.00000
    162     -18.7928      1.00000
    163     -18.5857      1.00000
    164     -18.4012      1.00000
    165     -15.1568      1.00000
    166     -14.3586      1.00000
    167     -14.1096      1.00000
    168     -13.9026      1.00000
    169     -13.3997      1.00000
    170     -12.9186      1.00000
    171     -12.8027      1.00000
    172     -12.6330      1.00000
    173     -12.4448      1.00000
    174     -12.3189      1.00000
    175     -12.1302      1.00000
    176     -11.9752      1.00000
    177     -11.6362      1.00000
    178     -11.6210      1.00000
    179     -11.4809      1.00000
    180     -11.3576      1.00000
    181     -10.9954      1.00000
    182     -10.8292      1.00000
    183     -10.7120      1.00000
    184     -10.6720      1.00000
    185     -10.4965      1.00000
    186     -10.4244      1.00000
    187     -10.3524      1.00000
    188     -10.2526      1.00000
    189     -10.1325      1.00000
    190     -10.0969      1.00000
    191     -10.0062      1.00000
    192      -9.8695      1.00000
    193      -9.7838      1.00000
    194      -9.6701      1.00000
    195      -9.5850      1.00000
    196      -9.5022      1.00000
    197      -9.3916      1.00000
    198      -9.3351      1.00000
    199      -9.2728      1.00000
    200      -9.1341      1.00000
    201      -9.0465      1.00000
    202      -9.0112      1.00000
    203      -8.9941      1.00000
    204      -8.9152      1.00000
    205      -8.9120      1.00000
    206      -8.8780      1.00000
    207      -8.8440      1.00000
    208      -8.7881      1.00000
    209      -8.6909      1.00000
    210      -8.6349      1.00000
    211      -8.5621      1.00000
    212      -8.5452      1.00000
    213      -8.5148      1.00000
    214      -8.3691      1.00000
    215      -8.3557      1.00000
    216      -8.2953      1.00000
    217      -8.1036      1.00000
    218      -8.0457      1.00000
    219      -7.9522      1.00000
    220      -7.8718      1.00000
    221      -7.8451      1.00000
    222      -7.7497      1.00000
    223      -7.7143      1.00000
    224      -7.6784      1.00000
    225      -7.6572      1.00000
    226      -7.5917      1.00000
    227      -7.5601      1.00000
    228      -7.5169      1.00000
    229      -7.4535      1.00000
    230      -7.4170      1.00000
    231      -7.4108      1.00000
    232      -7.3450      1.00000
    233      -7.3371      1.00000
    234      -7.2888      1.00000
    235      -7.1666      1.00000
    236      -7.0971      1.00000
    237      -6.9947      1.00000
    238      -6.8788      1.00000
    239      -6.8495      1.00000
    240      -6.8104      1.00000
    241      -6.7359      1.00000
    242      -6.6939      1.00000
    243      -6.6320      1.00000
    244      -6.5866      1.00000
    245      -6.5375      1.00000
    246      -6.5026      1.00000
    247      -6.4699      1.00000
    248      -6.4012      1.00000
    249      -6.3786      1.00000
    250      -6.3571      1.00000
    251      -6.2787      1.00000
    252      -6.2499      1.00000
    253      -6.2304      1.00000
    254      -6.1904      1.00000
    255      -6.1540      1.00000
    256      -6.1289      1.00000
    257      -6.0993      1.00000
    258      -6.0727      1.00000
    259      -6.0251      1.00000
    260      -6.0018      1.00000
    261      -5.9892      1.00000
    262      -5.9660      1.00000
    263      -5.9385      1.00000
    264      -5.9249      1.00000
    265      -5.8768      1.00000
    266      -5.8580      1.00000
    267      -5.8421      1.00000
    268      -5.8293      1.00000
    269      -5.7912      1.00000
    270      -5.7702      1.00000
    271      -5.7503      1.00000
    272      -5.7092      1.00000
    273      -5.6820      1.00000
    274      -5.6579      1.00000
    275      -5.6237      1.00000
    276      -5.6031      1.00000
    277      -5.5901      1.00000
    278      -5.5753      1.00000
    279      -5.5386      1.00000
    280      -5.5109      1.00000
    281      -5.4768      1.00000
    282      -5.4507      1.00000
    283      -5.4337      1.00000
    284      -5.4144      1.00000
    285      -5.3856      1.00000
    286      -5.3669      1.00000
    287      -5.3540      1.00000
    288      -5.3399      1.00000
    289      -5.3262      1.00000
    290      -5.2807      1.00000
    291      -5.2703      1.00000
    292      -5.2362      1.00000
    293      -5.1766      1.00000
    294      -5.1360      1.00000
    295      -5.1185      1.00000
    296      -5.0875      1.00000
    297      -5.0416      1.00000
    298      -4.9946      1.00000
    299      -4.9760      1.00000
    300      -4.9168      1.00000
    301      -4.8494      1.00000
    302      -4.8386      1.00000
    303      -4.8026      1.00000
    304      -4.7179      1.00000
    305      -4.7023      1.00000
    306      -4.6611      1.00000
    307      -4.6337      1.00000
    308      -4.5406      1.00000
    309      -4.5206      1.00000
    310      -4.5023      1.00000
    311      -4.4465      1.00000
    312      -4.4249      1.00000
    313      -4.3864      1.00000
    314      -4.3686      1.00000
    315      -4.3473      1.00000
    316      -4.3128      1.00000
    317      -4.2845      1.00000
    318      -4.2576      1.00000
    319      -4.2419      1.00000
    320      -4.1763      1.00000
    321      -4.1539      1.00000
    322      -4.1212      1.00000
    323      -4.0854      1.00000
    324      -4.0604      1.00000
    325      -4.0345      1.00000
    326      -3.9738      1.00000
    327      -3.9329      1.00000
    328      -3.9151      1.00000
    329      -3.8920      1.00000
    330      -3.8767      1.00000
    331      -3.8556      1.00000
    332      -3.8279      1.00000
    333      -3.8262      1.00000
    334      -3.8092      1.00000
    335      -3.7625      1.00000
    336      -3.7324      1.00000
    337      -3.7041      1.00000
    338      -3.6978      1.00000
    339      -3.6426      1.00000
    340      -3.6324      1.00000
    341      -3.5996      1.00000
    342      -3.5774      1.00000
    343      -3.5015      1.00000
    344      -3.4762      1.00000
    345      -3.4094      1.00000
    346      -3.3482      1.00000
    347      -3.3307      1.00000
    348      -3.2862      1.00000
    349      -3.2280      1.00000
    350      -3.1511      1.00000
    351      -3.1490      1.00000
    352      -3.0843      1.00000
    353      -3.0765      1.00000
    354      -2.9979      1.00000
    355      -2.9190      1.00000
    356      -2.9033      1.00000
    357      -2.8605      1.00000
    358      -2.8006      1.00000
    359      -2.7784      1.00000
    360      -2.7604      1.00000
    361      -2.7162      1.00000
    362      -2.6764      1.00000
    363      -2.5686      1.00000
    364      -2.4918      1.00000
    365      -2.4772      1.00000
    366      -2.4330      1.00000
    367      -2.3765      1.00000
    368      -2.3360      1.00000
    369      -2.3117      1.00000
    370      -2.2056      1.00000
    371      -2.1301      1.00000
    372      -1.8718      1.00000
    373      -1.8152      1.00000
    374      -1.7810      1.00000
    375      -1.6544      1.00000
    376      -1.6353      1.00000
    377      -1.4862      1.00000
    378      -1.4412      1.00000
    379      -1.3060      1.00000
    380      -1.0339      1.00000
    381      -0.6367      1.00000
    382      -0.6135      1.00000
    383      -0.5866      1.00000
    384      -0.5680      1.00000
    385      -0.5616      1.00000
    386       0.9167      0.00000
    387       3.2328      0.00000
    388       4.0094      0.00000
    389       4.0987      0.00000
    390       4.2528      0.00000
    391       4.4448      0.00000
    392       4.6732      0.00000
    393       4.8488      0.00000
    394       4.8621      0.00000
    395       4.9468      0.00000
    396       5.0039      0.00000
    397       5.0607      0.00000
    398       5.1373      0.00000
    399       5.2263      0.00000
    400       5.2614      0.00000
    401       5.4770      0.00000
    402       5.5085      0.00000
    403       5.5197      0.00000
    404       5.5761      0.00000
    405       5.6900      0.00000
    406       5.7247      0.00000
    407       5.8116      0.00000
    408       5.8489      0.00000
    409       5.9498      0.00000
    410       5.9632      0.00000
    411       5.9983      0.00000
    412       6.0360      0.00000
    413       6.0938      0.00000
    414       6.1174      0.00000
    415       6.1341      0.00000
    416       6.2206      0.00000
    417       6.2289      0.00000
    418       6.2961      0.00000
    419       6.3541      0.00000
    420       6.3974      0.00000
    421       6.4280      0.00000
    422       6.4837      0.00000
    423       6.5117      0.00000
    424       6.5601      0.00000
    425       6.6217      0.00000
    426       6.6274      0.00000
    427       6.7038      0.00000
    428       6.7398      0.00000
    429       6.8056      0.00000
    430       6.8566      0.00000
    431       6.9000      0.00000
    432       6.9507      0.00000
    433       6.9663      0.00000
    434       6.9975      0.00000
    435       7.0034      0.00000
    436       7.0966      0.00000
    437       7.1225      0.00000
    438       7.1707      0.00000
    439       7.2063      0.00000
    440       7.2571      0.00000
    441       7.2979      0.00000
    442       7.3045      0.00000
    443       7.3495      0.00000
    444       7.3853      0.00000
    445       7.4041      0.00000
    446       7.4365      0.00000
    447       7.4482      0.00000
    448       7.4802      0.00000
    449       7.5013      0.00000
    450       7.5333      0.00000
    451       7.5576      0.00000
    452       7.5859      0.00000
    453       7.5924      0.00000
    454       7.6308      0.00000
    455       7.6745      0.00000
    456       7.7120      0.00000
    457       7.7629      0.00000
    458       7.7748      0.00000
    459       7.7824      0.00000
    460       7.8160      0.00000
    461       7.8360      0.00000
    462       7.8797      0.00000
    463       7.9029      0.00000
    464       7.9363      0.00000
    465       7.9594      0.00000
    466       8.0082      0.00000
    467       8.0284      0.00000
    468       8.0402      0.00000
    469       8.1020      0.00000
    470       8.1324      0.00000
    471       8.1664      0.00000
    472       8.1765      0.00000
    473       8.2243      0.00000
    474       8.2402      0.00000
    475       8.2524      0.00000
    476       8.2941      0.00000
    477       8.3204      0.00000
    478       8.3575      0.00000
    479       8.3719      0.00000
    480       8.4071      0.00000
    481       8.4309      0.00000
    482       8.4545      0.00000
    483       8.4926      0.00000
    484       8.5462      0.00000
    485       8.5967      0.00000
    486       8.6292      0.00000
    487       8.6623      0.00000
    488       8.6989      0.00000
    489       8.7088      0.00000
    490       8.7531      0.00000
    491       8.7682      0.00000
    492       8.7779      0.00000
    493       8.8104      0.00000
    494       8.8762      0.00000
    495       8.9072      0.00000
    496       8.9200      0.00000
    497       8.9633      0.00000
    498       9.0100      0.00000
    499       9.0181      0.00000
    500       9.0986      0.00000
    501       9.1100      0.00000
    502       9.1445      0.00000
    503       9.1614      0.00000
    504       9.1919      0.00000
    505       9.2175      0.00000
    506       9.2586      0.00000
    507       9.2790      0.00000
    508       9.3115      0.00000
    509       9.3629      0.00000
    510       9.4491      0.00000
    511       9.4697      0.00000
    512       9.4771      0.00000
    513       9.4967      0.00000
    514       9.5224      0.00000
    515       9.5265      0.00000
    516       9.6140      0.00000
    517       9.6471      0.00000
    518       9.6777      0.00000
    519       9.7678      0.00000
    520       9.7982      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
-80.074  16.048 -16.333  -0.003   0.002   0.021  -0.002   0.001
 16.048   3.727  -6.566  -0.001   0.002  -0.001  -0.002   0.003
-16.333  -6.566  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.267   0.001   0.025 -63.882   0.000
  0.002   0.002  -0.003   0.001 -73.280  -0.010   0.000 -63.893
  0.021  -0.001   0.002   0.025  -0.010 -73.286   0.020  -0.008
 -0.002  -0.002  -0.002 -63.882   0.000   0.020 -55.754   0.000
  0.001   0.003   0.002   0.000 -63.893  -0.008   0.000 -55.764
  0.017  -0.000   0.005   0.020  -0.008 -63.899   0.017  -0.007
  0.009   0.004  -0.022   8.634   0.002   0.016   5.060   0.002
 -0.014  -0.006   0.032   0.002   8.628  -0.010   0.002   5.055
 -0.002  -0.007   0.029   0.016  -0.010   8.626   0.014  -0.008
  0.026  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.003   0.001   0.000  -0.002   0.001
 -0.002   0.000  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.004   0.000   0.011
 -0.011   0.002  -0.003  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.000   0.001   0.002   0.004   0.006   0.002   0.006
  0.011  -0.003   0.003   0.000  -0.004   0.004   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.004  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.001   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.008
 -0.007   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.001  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.018  16.052 -16.372  -0.004   0.006   0.022  -0.004   0.005
 16.052   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.372  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.005
 -0.004  -0.001  -0.004 -73.326   0.000   0.006 -63.937   0.000
  0.006   0.001   0.007   0.000 -73.335  -0.001   0.000 -63.946
  0.022  -0.001   0.007   0.006  -0.001 -73.337   0.006  -0.001
 -0.004  -0.001  -0.004 -63.937   0.000   0.006 -55.798  -0.000
  0.005   0.001   0.005   0.000 -63.946  -0.001  -0.000 -55.806
  0.019  -0.000   0.006   0.006  -0.001 -63.947   0.007  -0.002
  0.003   0.004  -0.005   8.519   0.002  -0.017   4.974   0.002
 -0.004  -0.005   0.005   0.002   8.522   0.009   0.002   4.978
  0.003  -0.007   0.013  -0.017   0.009   8.522  -0.018   0.009
  0.006   0.009  -0.013   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.001   0.002   0.001   0.001   0.001   0.001
 -0.002  -0.000   0.000  -0.000  -0.002  -0.005  -0.000  -0.002
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.000   0.001  -0.002
  0.001  -0.000   0.001   0.001   0.003   0.004   0.001   0.003
 -0.005   0.002   0.006  -0.000  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.002   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.001   0.001  -0.000
  0.004   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.001   0.001  -0.001  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.003  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.005  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.003   0.003   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.054  -0.001  -0.065   0.098   0.074   0.070  -0.105  -0.080  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.065   0.000   1.977  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.052   0.015   0.006
 -0.001   0.098  -0.000  -0.007   1.998  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.065
 -0.000   0.074  -0.000  -0.005  -0.000   1.994   0.006   0.000  -0.018  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.019
 -0.000   0.070  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.045  -0.057  -0.016  -0.007
  0.001  -0.105   0.000   0.007  -0.021   0.000  -0.008   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.029  -0.070
  0.000  -0.080  -0.000   0.006   0.000  -0.018  -0.007  -0.000   0.049   0.000  -0.000  -0.001   0.034  -0.007   0.002  -0.020
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.041   0.005  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.018   0.006  -0.057   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005   0.000   0.015   0.027  -0.002  -0.016  -0.029   0.002   0.000   0.000   0.000  -0.000  -0.002   2.005  -0.006
 -0.000   0.013   0.000   0.006   0.065   0.019  -0.007  -0.070  -0.020   0.000   0.002   0.000   0.002   0.004  -0.006   1.994
  0.000   0.011  -0.000   0.014  -0.017   0.027  -0.015   0.018  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.021  -0.001  -0.058   0.091   0.050   0.063  -0.099  -0.054  -0.002   0.003   0.002   0.056  -0.002  -0.004  -0.031
 -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  -0.058   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.091  -0.000  -0.006   0.008   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.012   0.016
 -0.000   0.050   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.006  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.063  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.002
  0.000  -0.099   0.000   0.006  -0.013  -0.005  -0.007   0.018   0.005   0.000  -0.000  -0.000  -0.003   0.011  -0.013  -0.018
  0.000  -0.054   0.000   0.005  -0.005  -0.006  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.016
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.003   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.002   0.000   0.029  -0.010   0.001  -0.031   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.004   0.000   0.006   0.012   0.004  -0.007  -0.013  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.031   0.000   0.002   0.016   0.015  -0.002  -0.018  -0.016   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.007  -0.006   0.001  -0.008   0.007  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2534: real time      0.2540
    STRESS:  cpu time      2.6496: real time      2.6559
    FORCOR:  cpu time      0.3965: real time      0.3974
    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  1004.06399  1004.06399  1004.06399
  Ewald     321.01854 -2158.62696 -4177.76192  -692.84399   197.78309 -2094.33161
  Hartree 23232.51516 21070.52227 19366.29076  -712.06569   235.04699 -2069.26045
  E(xc)   -4579.45999 -4579.44283 -4578.37369    -0.53468     0.32866    -0.30062
  Local  -38944.85700-34302.83079-30583.32950  1410.53131  -437.01014  4165.42356
  n-local   441.56632   428.20088   416.27465     7.75436    -4.59244     2.62562
  augment  3753.20692  3753.54412  3755.47775    -1.19771     0.71563    -0.86705
  Kinetic 14772.24023 14784.54434 14797.62062   -11.75476     7.86493    -3.30371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.29415    -0.02500     0.26267    -0.11116     0.13673    -0.01426
  in kB       0.20672    -0.01757     0.18460    -0.07812     0.09609    -0.01002
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.77
      direct lattice vectors                 reciprocal lattice vectors
    13.702519627  0.196745692  0.071636978     0.072387213  0.041233948  0.000002719
    -6.680337972 11.727506771 -0.131790255    -0.001218634  0.084584348  0.000792184
     0.073944189 -0.130738766 14.073208689    -0.000379885  0.000582207  0.071064405

  length of vectors
    13.704119266 13.497358970 14.074010202     0.083307545  0.084596835  0.071067806


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.889E+03 0.483E+03 -.643E+03   0.887E+03 -.481E+03 0.640E+03   0.175E+01 -.215E+01 0.316E+01
   -.445E+02 0.266E+03 0.235E+03   0.378E+02 -.265E+03 -.233E+03   0.671E+01 -.124E+01 -.208E+01
   -.539E+02 -.240E+03 -.185E+03   0.533E+02 0.252E+03 0.187E+03   0.645E+00 -.119E+02 -.190E+01
   -.122E+03 -.299E+03 0.258E+03   0.122E+03 0.303E+03 -.257E+03   -.527E+00 -.437E+01 -.575E+00
   0.241E+03 0.235E+03 -.121E+02   -.237E+03 -.238E+03 0.710E+01   -.366E+01 0.236E+01 0.500E+01
   -.379E+02 -.287E+03 -.232E+03   0.354E+02 0.288E+03 0.233E+03   0.251E+01 -.178E+00 -.151E+01
   -.282E+03 -.146E+03 0.213E+03   0.284E+03 0.148E+03 -.215E+03   -.228E+01 -.143E+01 0.182E+01
   -.170E+02 0.367E+03 0.283E+03   0.679E+01 -.358E+03 -.274E+03   0.101E+02 -.845E+01 -.852E+01
   -.364E+01 0.304E+03 0.192E+03   0.491E+01 -.302E+03 -.190E+03   -.128E+01 -.188E+01 -.160E+01
   -.147E+03 -.167E+03 0.137E+03   0.146E+03 0.159E+03 -.139E+03   0.669E+00 0.710E+01 0.190E+01
   0.286E+02 0.219E+03 0.126E+03   -.158E+02 -.221E+03 -.126E+03   -.127E+02 0.155E+01 0.614E+00
   -.219E+03 -.467E+02 -.246E+03   0.227E+03 0.396E+02 0.244E+03   -.777E+01 0.714E+01 0.201E+01
   0.295E+02 -.270E+03 -.163E+03   -.347E+02 0.266E+03 0.164E+03   0.519E+01 0.334E+01 -.657E+00
   0.231E+03 -.751E+02 0.265E+03   -.232E+03 0.765E+02 -.257E+03   0.133E+01 -.142E+01 -.818E+01
   -.243E+03 -.134E+03 0.184E+03   0.242E+03 0.134E+03 -.191E+03   0.103E+01 -.359E+00 0.652E+01
   0.155E+02 0.273E+03 0.259E+03   -.115E+02 -.279E+03 -.260E+03   -.401E+01 0.572E+01 0.126E+01
   -.237E+02 0.771E+02 -.274E+03   0.227E+02 -.792E+02 0.280E+03   0.948E+00 0.206E+01 -.614E+01
   -.292E+03 0.128E+03 -.224E+03   0.292E+03 -.132E+03 0.216E+03   0.455E+00 0.387E+01 0.783E+01
   0.282E+03 -.602E+02 0.288E+03   -.282E+03 0.648E+02 -.276E+03   -.335E+00 -.456E+01 -.120E+02
   0.349E+03 -.138E+03 0.149E+03   -.339E+03 0.136E+03 -.157E+03   -.108E+02 0.265E+01 0.787E+01
   -.301E+02 -.323E+03 -.213E+03   0.193E+02 0.324E+03 0.215E+03   0.108E+02 -.156E+01 -.221E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.170E+03   0.276E+01 -.778E+01 -.489E+01
   -.332E+01 -.311E+03 -.280E+03   0.360E+01 0.309E+03 0.268E+03   -.317E+00 0.258E+01 0.121E+02
   0.131E+03 0.652E+02 -.854E+02   -.133E+03 -.636E+02 0.914E+02   0.196E+01 -.178E+01 -.625E+01
   0.889E+02 0.940E+02 -.727E+02   -.860E+02 -.985E+02 0.696E+02   -.293E+01 0.484E+01 0.330E+01
   -.512E+02 -.162E+03 -.266E+02   0.563E+02 0.164E+03 0.228E+02   -.534E+01 -.201E+01 0.391E+01
   0.835E+02 -.123E+03 0.114E+03   -.872E+02 0.126E+03 -.110E+03   0.387E+01 -.312E+01 -.422E+01
   0.885E+02 -.841E+02 0.105E+03   -.891E+02 0.844E+02 -.111E+03   0.635E+00 -.295E+00 0.623E+01
   -.352E+02 0.262E+01 -.139E+03   0.359E+02 -.142E+01 0.145E+03   -.720E+00 -.124E+01 -.645E+01
   -.933E+02 0.129E+03 -.106E+03   0.891E+02 -.128E+03 0.100E+03   0.428E+01 -.136E+01 0.567E+01
   -.633E+02 0.941E+02 -.117E+03   0.627E+02 -.946E+02 0.116E+03   0.680E+00 0.601E+00 0.152E+01
   0.997E+02 0.120E+03 0.130E+03   -.998E+02 -.120E+03 -.125E+03   0.838E-01 0.163E+00 -.533E+01
   -.103E+03 -.689E+02 0.996E+02   0.998E+02 0.732E+02 -.977E+02   0.324E+01 -.445E+01 -.210E+01
   -.930E+02 -.247E+02 0.589E+02   0.938E+02 0.217E+02 -.582E+02   -.857E+00 0.307E+01 -.765E+00
   0.144E+03 0.543E+01 -.981E+02   -.138E+03 -.107E+02 0.966E+02   -.622E+01 0.546E+01 0.168E+01
   0.526E+02 -.814E+02 0.935E+02   -.507E+02 0.812E+02 -.998E+02   -.202E+01 0.210E+00 0.654E+01
   0.828E+02 0.999E+02 -.593E+02   -.810E+02 -.955E+02 0.612E+02   -.189E+01 -.461E+01 -.205E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.148E+01 -.247E+01
   -.219E+03 0.212E+03 -.102E+03   0.238E+03 -.228E+03 0.983E+02   -.187E+02 0.163E+02 0.359E+01
   0.120E+03 -.113E+03 -.298E+03   -.102E+03 0.125E+03 0.320E+03   -.185E+02 -.119E+02 -.222E+02
   -.644E+02 -.245E+03 0.352E+03   0.798E+02 0.251E+03 -.377E+03   -.155E+02 -.578E+01 0.252E+02
   0.257E+03 -.442E+01 0.355E+03   -.265E+03 0.228E+02 -.378E+03   0.839E+01 -.184E+02 0.236E+02
   0.165E+02 -.877E+02 -.279E+03   0.655E+01 0.100E+03 0.301E+03   -.232E+02 -.126E+02 -.219E+02
   -.846E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.277E+03   -.216E+02 0.188E+02 0.152E+02
   0.780E+02 -.164E+03 -.182E+03   -.482E+02 0.181E+03 0.187E+03   -.299E+02 -.178E+02 -.462E+01
   0.248E+03 -.229E+03 0.159E+03   -.268E+03 0.246E+03 -.161E+03   0.199E+02 -.172E+02 0.126E+01
   0.175E+03 -.178E+03 0.125E+03   -.189E+03 0.199E+03 -.123E+03   0.143E+02 -.210E+02 -.168E+01
   -.211E+03 -.821E+02 -.953E+02   0.220E+03 0.677E+02 0.112E+03   -.937E+01 0.145E+02 -.164E+02
   -.714E+02 -.118E+03 0.310E+03   0.930E+02 0.104E+03 -.332E+03   -.217E+02 0.138E+02 0.221E+02
   0.871E+02 0.644E+02 -.335E+03   -.106E+03 -.456E+02 0.357E+03   0.186E+02 -.188E+02 -.226E+02
   -.449E+02 0.113E+03 0.281E+03   0.202E+02 -.126E+03 -.298E+03   0.247E+02 0.127E+02 0.178E+02
   0.786E+02 0.141E+03 -.371E+03   -.985E+02 -.130E+03 0.400E+03   0.200E+02 -.112E+02 -.292E+02
   -.630E+02 0.578E+02 0.140E+03   0.422E+02 -.613E+02 -.145E+03   0.209E+02 0.343E+01 0.559E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.363E+03   0.171E+02 -.138E+02 -.236E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.421E+01 0.906E+01 0.249E+02
   -.145E+03 -.730E+02 -.231E+03   0.142E+03 0.716E+02 0.253E+03   0.290E+01 0.147E+01 -.217E+02
   -.588E+02 -.156E+03 -.147E+03   0.543E+02 0.159E+03 0.158E+03   0.448E+01 -.296E+01 -.111E+02
   0.344E+03 0.971E+02 0.159E+03   -.367E+03 -.126E+03 -.163E+03   0.234E+02 0.293E+02 0.399E+01
   -.739E+02 0.477E+03 0.370E+02   0.907E+02 -.505E+03 -.310E+02   -.169E+02 0.278E+02 -.611E+01
   -.341E+03 -.302E+03 0.734E+02   0.350E+03 0.323E+03 -.612E+02   -.919E+01 -.216E+02 -.122E+02
   0.343E+03 0.639E+02 0.123E+03   -.368E+03 -.882E+02 -.121E+03   0.254E+02 0.243E+02 -.183E+01
   -.169E+03 0.219E+03 0.166E+02   0.204E+03 -.233E+03 -.154E+02   -.352E+02 0.142E+02 -.111E+01
   0.389E+03 -.132E+03 -.842E+02   -.414E+03 0.121E+03 0.108E+03   0.252E+02 0.110E+02 -.242E+02
   -.700E+02 0.405E+03 -.816E+02   0.921E+02 -.424E+03 0.994E+02   -.222E+02 0.195E+02 -.178E+02
   0.729E+02 -.406E+03 0.664E+02   -.965E+02 0.420E+03 -.879E+02   0.237E+02 -.139E+02 0.215E+02
   -.296E+03 0.135E+03 -.686E+02   0.323E+03 -.125E+03 0.544E+02   -.270E+02 -.106E+02 0.142E+02
   0.209E+03 -.352E+03 -.567E+02   -.244E+03 0.367E+03 0.518E+02   0.351E+02 -.146E+02 0.488E+01
   0.619E+02 -.368E+03 0.601E+02   -.876E+02 0.386E+03 -.775E+02   0.258E+02 -.181E+02 0.175E+02
   -.346E+03 -.306E+03 -.244E+03   0.361E+03 0.325E+03 0.260E+03   -.148E+02 -.184E+02 -.161E+02
   -.376E+03 0.263E+02 -.424E+02   0.403E+03 -.675E+01 0.331E+02   -.276E+02 -.197E+02 0.940E+01
   0.368E+03 0.288E+03 0.308E+02   -.373E+03 -.315E+03 -.393E+02   0.438E+01 0.278E+02 0.858E+01
   0.827E+02 0.187E+03 0.136E+03   -.834E+02 -.192E+03 -.146E+03   0.677E+00 0.471E+01 0.102E+02
   0.443E+02 0.211E+03 0.137E+03   -.660E+02 -.204E+03 -.132E+03   0.218E+02 -.712E+01 -.453E+01
   -.942E+02 -.255E+03 -.251E+03   0.104E+03 0.265E+03 0.259E+03   -.968E+01 -.952E+01 -.834E+01
   -.751E+02 -.334E+03 -.379E+03   0.772E+02 0.350E+03 0.398E+03   -.207E+01 -.158E+02 -.185E+02
   0.201E+03 0.169E+03 -.310E+03   -.229E+03 -.152E+03 0.331E+03   0.283E+02 -.170E+02 -.212E+02
   -.969E+02 0.194E+03 0.378E+03   0.850E+02 -.203E+03 -.408E+03   0.119E+02 0.967E+01 0.302E+02
   -.664E+02 -.265E+03 0.410E+03   0.758E+02 0.265E+03 -.441E+03   -.944E+01 0.353E+00 0.311E+02
   0.652E+02 0.313E+03 -.310E+03   -.739E+02 -.315E+03 0.342E+03   0.871E+01 0.233E+01 -.315E+02
   0.499E+02 0.367E+03 0.263E+03   -.510E+02 -.386E+03 -.274E+03   0.111E+01 0.189E+02 0.112E+02
   0.174E+03 0.989E+02 -.279E+03   -.189E+03 -.109E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.928E+02 -.858E+02 0.327E+03   0.108E+03 0.640E+02 -.352E+03   -.155E+02 0.220E+02 0.249E+02
   -.350E+03 -.832E+02 0.433E+03   0.368E+03 0.839E+02 -.456E+03   -.182E+02 -.701E+00 0.234E+02
   -.249E+02 -.223E+03 -.330E+03   0.497E+02 0.229E+03 0.359E+03   -.248E+02 -.597E+01 -.294E+02
   0.867E+02 0.324E+03 0.431E+03   -.942E+02 -.339E+03 -.453E+03   0.754E+01 0.149E+02 0.227E+02
   0.161E+03 -.474E+02 0.320E+03   -.151E+03 0.700E+02 -.337E+03   -.985E+01 -.226E+02 0.171E+02
   -.356E+02 -.675E+02 -.413E+03   0.253E+02 0.480E+02 0.435E+03   0.104E+02 0.196E+02 -.219E+02
   0.246E+03 -.694E+02 0.258E+03   -.244E+03 0.958E+02 -.269E+03   -.205E+01 -.266E+02 0.111E+02
   0.560E+02 0.455E+02 0.311E+03   -.365E+02 -.262E+02 -.324E+03   -.195E+02 -.194E+02 0.133E+02
   -.839E+02 -.419E+02 -.337E+03   0.679E+02 0.231E+02 0.356E+03   0.160E+02 0.188E+02 -.182E+02
   -.239E+03 0.103E+03 -.281E+03   0.239E+03 -.129E+03 0.296E+03   0.749E+00 0.266E+02 -.151E+02
   0.334E+03 -.357E+03 0.127E+03   -.354E+03 0.374E+03 -.135E+03   0.209E+02 -.168E+02 0.806E+01
   0.197E+03 -.410E+03 0.717E+02   -.205E+03 0.432E+03 -.747E+02   0.801E+01 -.220E+02 0.301E+01
   0.813E+02 0.206E+03 -.179E+03   -.767E+02 -.210E+03 0.175E+03   -.457E+01 0.384E+01 0.477E+01
   -.128E+03 -.111E+03 -.191E+03   0.129E+03 0.112E+03 0.187E+03   -.131E+01 -.118E+01 0.383E+01
   0.107E+03 0.169E+03 -.542E+02   -.110E+03 -.163E+03 0.275E+02   0.381E+01 -.549E+01 0.268E+02
   0.293E+03 0.220E+03 -.107E+03   -.314E+03 -.235E+03 0.850E+02   0.213E+02 0.148E+02 0.223E+02
   -.302E+03 -.335E+02 -.676E+02   0.319E+03 0.416E+02 0.431E+02   -.173E+02 -.817E+01 0.245E+02
   -.336E+03 -.349E+02 -.325E+02   0.352E+03 0.481E+02 0.340E+01   -.157E+02 -.132E+02 0.291E+02
   0.129E+03 -.314E+03 -.289E+02   -.137E+03 0.331E+03 0.201E+01   0.740E+01 -.166E+02 0.271E+02
   0.319E+03 0.236E+02 0.397E+02   -.336E+03 -.353E+02 -.113E+02   0.172E+02 0.117E+02 -.285E+02
   0.595E+02 0.244E+03 0.592E+02   -.578E+02 -.254E+03 -.308E+02   -.163E+01 0.105E+02 -.284E+02
   0.291E+03 0.426E+02 0.216E+03   -.304E+03 -.500E+02 -.213E+03   0.132E+02 0.737E+01 -.295E+01
   0.292E+03 0.285E+02 0.847E+01   -.321E+03 -.379E+02 -.136E+02   0.298E+02 0.945E+01 0.507E+01
   -.309E+03 0.370E+03 -.991E+02   0.324E+03 -.389E+03 0.107E+03   -.151E+02 0.195E+02 -.772E+01
   -.180E+03 0.469E+03 -.524E+02   0.187E+03 -.492E+03 0.584E+02   -.700E+01 0.232E+02 -.607E+01
   -.190E+03 -.212E+03 0.818E+02   0.202E+03 0.214E+03 -.567E+02   -.123E+02 -.222E+01 -.252E+02
   -.246E+03 -.251E+03 0.607E+02   0.265E+03 0.265E+03 -.395E+02   -.198E+02 -.144E+02 -.212E+02
   0.291E+02 -.344E+02 -.903E+02   -.388E+02 0.242E+02 0.936E+02   0.982E+01 0.102E+02 -.327E+01
 -----------------------------------------------------------------------------------------------
   -.118E+02 0.529E+01 0.903E+01   0.355E-12 0.728E-12 0.469E-12   0.120E+02 -.515E+01 -.911E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61495      4.79307      9.61053         0.051062     -0.058605      0.096180
     -1.38433      5.16004      7.63355         0.007277     -0.009380      0.032621
     12.10344      2.86528      1.46637        -0.000736      0.067327      0.038463
      3.09195      7.77700      7.84244        -0.023874     -0.010382      0.036413
      3.96793      3.91114      6.21896         0.043509      0.041855      0.014231
     -1.28036     10.43153     10.78763         0.014235     -0.007380     -0.033030
      8.39767      6.68210      3.10940        -0.019020     -0.024683      0.012964
      8.33031      1.43972      3.12253        -0.044914      0.059866      0.072570
      8.59745      9.02167     12.71221        -0.012726      0.032953      0.015091
     -3.77528     11.46158     12.60384        -0.027809     -0.067194     -0.066508
      5.53084      8.83721     12.51403        -0.001369      0.028120     -0.040831
      8.48475      9.24740      1.65904        -0.058187     -0.008997     -0.006497
      1.60166      2.80398      1.54464         0.013909      0.038473      0.053110
     -1.38952      2.60755     12.49549         0.010489      0.009039     -0.012400
      9.81184      4.13656      3.23101        -0.043717     -0.038358     -0.102216
      5.35392      1.36520      2.97895         0.010166     -0.008042      0.006655
      1.63193      5.09143     10.94096        -0.098394     -0.044232      0.015676
      8.56453      1.24164      6.16230         0.030722      0.003121     -0.080903
     -1.35108     10.52045      7.72576         0.011353      0.037599     -0.005360
      5.43922      6.78821      3.14857        -0.003628      0.010699     -0.027562
      1.74801     10.58158     10.90887        -0.006346      0.055923      0.031453
     -2.71002      7.82937     10.70720         0.030561     -0.016978      0.034768
      8.48677      6.49568      6.30074        -0.033869      0.021696      0.002686
     -1.44522      5.05140     10.80101        -0.005024     -0.048546      0.016579
      5.48405      1.37808      6.22591         0.041922      0.070683     -0.062684
      5.48774      6.60961      6.36975        -0.009582     -0.028516     -0.044022
     -2.89461      7.75238      7.55722        -0.050914     -0.049280     -0.030190
      3.80470      4.07263      3.08716         0.033014      0.014450     -0.010161
      3.11705      7.80836     11.01801        -0.001817      0.013841     -0.052993
     10.06863      4.00639      6.37607        -0.040374     -0.060963      0.026525
      2.93492      0.09711      1.80325         0.043720      0.020508     -0.018066
      1.60720      5.14995      7.68899        -0.003022      0.030396     -0.116624
      1.78340     10.42276      7.70212         0.081077      0.043327     -0.063358
      1.85786      2.58956     12.54341         0.017710     -0.030261      0.001532
      5.24820      9.27036      1.49724        -0.013857      0.009672      0.038799
      4.21658     11.69556     12.28160        -0.013155      0.003430     -0.023596
     10.72245      0.25468      1.36501        -0.052174     -0.014733      0.009646
     11.96260      1.11565      1.42254         0.028471      0.016769      0.002092
     -1.29330      8.79856     10.60698        -0.000401      0.050333      0.006926
     -0.03379      5.29138     11.31802        -0.042117      0.001661      0.030064
     -1.86186      6.60235      7.09710         0.014313      0.010277     -0.025329
      2.08093      6.57925      7.31303         0.020292      0.036325      0.002800
      6.90828      1.62373      6.70814        -0.016390     -0.006151      0.019215
      5.03285     10.46046     12.02615        -0.001592      0.014027     -0.014531
      6.68281      9.66498      1.63353         0.009420      0.006393     -0.002849
     -5.16444     10.45131     12.60768         0.007719      0.006043     -0.000899
      8.48748      3.01490      3.24336         0.035279      0.010142     -0.005588
      4.95423      5.14733      6.59442        -0.015868     -0.000446     -0.032562
      4.71373      2.98143      2.56437        -0.013712      0.027864      0.005665
      2.34935      9.01557     11.47926        -0.002369      0.007270      0.020374
      0.34617     10.17247      7.31542        -0.055091     -0.000413     -0.008911
      9.14867      5.02612      7.05212         0.012289      0.029861      0.033563
      0.33479      2.54015     12.40206        -0.034310     -0.007045     -0.023068
      2.12162      1.32103      2.25691        -0.019283     -0.022110      0.004557
      6.92707      6.50373      2.42397        -0.007537     -0.003436     -0.014889
     11.17491      3.27795      2.65452        -0.015128      0.012460      0.007545
     -2.40315     10.90864     11.79268        -0.001735     -0.005610      0.014405
     -1.93673      3.67479     11.19911         0.010049      0.039089     -0.019714
     -2.22646      3.91831      7.05091         0.024309      0.001436      0.000790
      4.56141      7.50694      7.24655         0.010969     -0.000962      0.033755
      4.88706      0.09497      6.74135        -0.017987     -0.064300      0.020765
      4.55214      7.79785     11.46380         0.031504     -0.014267      0.028891
      4.73626      8.28723      2.53484        -0.005811      0.034141     -0.052294
      4.24761      0.10159      2.60156         0.022979     -0.010669      0.016160
     -4.13444      7.59299      6.69628         0.026344     -0.004026     -0.001159
      2.38148      3.72953     11.63639        -0.006102      0.008123     -0.017505
      2.40177      4.02368      2.54397        -0.053747     -0.029347     -0.046987
      2.92716     11.74161     11.50153        -0.008387      0.000499      0.016099
      8.82370      8.21983      2.98178        -0.017812      0.002284      0.022763
      2.40824     11.60559      7.00445        -0.023790     -0.054870      0.057298
      2.50021      4.14711      6.93908        -0.027957     -0.011741      0.075033
     -4.07530      8.28768     11.54310        -0.019089     -0.001033     -0.000104
      9.51147      0.79552      2.05869         0.040761     -0.009652     -0.030118
     -0.07130      2.95536      1.64636        -0.015020     -0.017477     -0.002086
      0.17012     10.91030     11.32352        -0.036858     -0.005569      0.016988
     -2.36076      6.15032     11.21133        -0.046530      0.031173     -0.011364
      0.19130      4.97895      7.10906         0.025159     -0.007570      0.021210
      2.57751      9.14428      7.18566         0.004651     -0.009179      0.017404
      4.58892      2.56166      6.82965         0.027921     -0.024234      0.016617
      7.12963      8.44077     12.32972         0.020661     -0.013449     -0.020204
      4.35108     10.59015      1.85390         0.035481     -0.045621      0.009773
      2.47952      1.31268     12.05397        -0.019601      0.035210     -0.005068
      9.47637      5.64922      2.52614         0.001876     -0.006194     -0.010153
      6.84574      6.71187      6.99416         0.048300      0.018421     -0.001928
      6.94142      1.02585      2.45888         0.019611      0.003051     -0.003267
     -2.21357      9.06243      7.24922         0.046478      0.053311     -0.027172
      2.42744      6.53192     11.42704         0.004453      0.018049      0.023707
      4.34997      5.46022      2.89442        -0.008554     -0.022360     -0.002795
     11.70644      1.20456     12.18926        -0.001502     -0.015683      0.012114
     -4.53528     10.59199      2.01862         0.007919     -0.008540      0.009686
      9.59176      2.58974      6.63136        -0.017743     -0.016910     -0.016139
     11.67805      3.19872     14.09304         0.012636     -0.014288     -0.017429
     -1.52591     11.06777      9.30373         0.029005     -0.026607      0.012401
     -1.32125      5.04426      9.22233         0.020183      0.013947      0.094859
      3.11712      7.80961      9.43111        -0.000253     -0.028905     -0.037371
      5.36707      1.51309      4.73768         0.020724      0.017727      0.046970
      4.82056      8.86725      0.09774        -0.002416      0.020346     -0.021170
      3.27323      0.22942      0.33113         0.014884      0.008931     -0.036471
     10.33601      4.34651      4.94801         0.018649      0.009212     -0.026750
      5.31257      7.00521      4.93737         0.015571     -0.008470      0.087301
     -3.19760      7.49776      9.00264         0.004305      0.008508      0.012576
      1.64705      4.92993      9.16067        -0.000943     -0.016608      0.103673
      3.66121      3.85780      4.66143        -0.013291     -0.031063      0.024072
      3.70099     11.61477     13.81665         0.008152      0.002367     -0.037937
     -4.78147      8.46954      0.05383        -0.001651     -0.004183     -0.042025
      8.62059      0.73497      4.53904        -0.001389     -0.021382     -0.053000
      2.03598     10.49190      9.18331        -0.013895     -0.020504     -0.026858
      2.24167      2.93207     13.98074         0.016956     -0.023888      0.006243
      8.15666      6.29363      4.67835         0.011372     -0.006937      0.002378
 -----------------------------------------------------------------------------------
    total drift:                                0.155694      0.138902     -0.078836


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.77854278 eV

  energy  without entropy=    -1002.77854278  energy(sigma->0) =    -1002.77854278
 
 d Force = 0.4982076E-02[-0.123E-02, 0.112E-01]  d Energy = 0.5214672E-02-0.233E-03
 d Force = 0.9955005E+01[ 0.994E+01, 0.997E+01]  d Ewald  = 0.1098958E+02-0.103E+01


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


    POTLOK:  cpu time      2.2165: real time      2.2244


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


 stress matrix after NEB project (eV)
      0.29415     -0.11057     -0.01426
     -0.11116     -0.02500      0.13617
     -0.01485      0.13673      0.26267
  FORCES: max atom, RMS     0.123663    0.054013
  FORCE total and by dimension    0.563916    0.116624
  Stress total and by dimension    0.467321    0.294153
 Conjugate gradient step on ions:
 trial-energy change:   -0.005215  1 .order   -0.005039   -0.011270    0.001192
  (g-gl).g = 0.275E-01      g.g   = 0.266E-01  gl.gl    = 0.253E-01
 g(Force)  = 0.266E-01   g(Stress)= 0.739E-04 ortho     =-0.825E-03
 gamma     =   1.08711
 trial     =   0.43781
 opt step  =   0.39894  (harmonic =   0.39594) maximal distance =0.00630184
 next E    = -1002.778596   (d E  =  -0.00527)


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


    WAVPRE:  cpu time      0.0181: real time      0.0183
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44069.12 KBytes
  max/ min on nodes  :       1711.58        976.70

    ORTHCH:  cpu time      0.1596: real time      0.1599
    POTLOK:  cpu time      2.3048: real time      2.3102
    EDDIAG:  cpu time      0.4653: real time      0.4664
     LOOP+:  cpu time    252.7812: real time    253.4629


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.5546: real time      2.5606
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5623: real time      2.5683

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.1739712E-03  (-0.4518220E-02)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700948 magnetization      -0.0694494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.04620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85279699
  PAW double counting   =     84632.79750815   -92066.06882287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59239856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77836879 eV

  energy without entropy =    -1002.77836879  energy(sigma->0) =    -1002.77836879


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




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


    TRIAL :  cpu time      2.8893: real time      2.8961
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8903: real time      2.8974

 eigenvalue-minimisations  :  3540
 total energy-change (2. order) :-0.1806680E-03  (-0.1806681E-03)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700948 magnetization      -0.0694494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.04620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85279699
  PAW double counting   =     84632.79750815   -92066.06882287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59257923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77854946 eV

  energy without entropy =    -1002.77854946  energy(sigma->0) =    -1002.77854946


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




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


    TRIAL :  cpu time      3.1079: real time      3.1153
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1088: real time      3.1167

 eigenvalue-minimisations  :  3870
 total energy-change (2. order) :-0.1145568E-04  (-0.1145605E-04)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700948 magnetization      -0.0694494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.04620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85279699
  PAW double counting   =     84632.79750815   -92066.06882287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59259068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77856092 eV

  energy without entropy =    -1002.77856092  energy(sigma->0) =    -1002.77856092


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2494: real time      3.2570
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2504: real time      3.2584

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.1029781E-05  (-0.1030072E-05)
 number of electron     770.9999951 magnetization       1.0000001
 augmentation part      164.1700948 magnetization      -0.0694494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.04620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85279699
  PAW double counting   =     84632.79750815   -92066.06882287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59259171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77856195 eV

  energy without entropy =    -1002.77856195  energy(sigma->0) =    -1002.77856195


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




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


    TRIAL :  cpu time      2.3760: real time      2.3816
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1534: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      2.5307: real time      2.5369

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1120643E-06  (-0.1121266E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1683015 magnetization      -0.0695335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.04620230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85279699
  PAW double counting   =     84632.79750815   -92066.06882287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59259183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77856206 eV

  energy without entropy =    -1002.77856206  energy(sigma->0) =    -1002.77856206


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8178: real time      1.8221
    TRIAL :  cpu time      1.8056: real time      1.8101
    CORREC:  cpu time      3.1022: real time      3.1126
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.3560: real time      7.3772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2630515E-04  (-0.1465176E-05)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1683048 magnetization      -0.0695287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.55184933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87794056
  PAW double counting   =     84632.21027382   -92065.40411388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.18953672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853575 eV

  energy without entropy =    -1002.77853575  energy(sigma->0) =    -1002.77853575


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5059: real time      0.5071
    SETDIJ:  cpu time      1.7843: real time      1.7886
    TRIAL :  cpu time      1.7385: real time      1.7428
    CORREC:  cpu time      3.0947: real time      3.1022
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.2708: real time      7.2888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7603521E-06  (-0.2556397E-05)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1683827 magnetization      -0.0695211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.51591959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87600431
  PAW double counting   =     84632.24797321   -92065.44266185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.22268239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853651 eV

  energy without entropy =    -1002.77853651  energy(sigma->0) =    -1002.77853651


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4357
    SETDIJ:  cpu time      1.8101: real time      1.8144
    TRIAL :  cpu time      1.7272: real time      1.7314
    CORREC:  cpu time      3.0660: real time      3.0735
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1763: real time      7.1940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6264600E-07  (-0.6017521E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1682623 magnetization      -0.0695264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.46745012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87300980
  PAW double counting   =     84632.35351393   -92065.56008207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.25627792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853658 eV

  energy without entropy =    -1002.77853658  energy(sigma->0) =    -1002.77853658


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.8028: real time      1.8070
    TRIAL :  cpu time      1.7724: real time      1.7769
    CORREC:  cpu time      3.1316: real time      3.1392
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.2846: real time      7.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115848E-07  (-0.3863062E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1682775 magnetization      -0.0695261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.44924345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87210824
  PAW double counting   =     84632.36740286   -92065.56886707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.27868697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853660 eV

  energy without entropy =    -1002.77853660  energy(sigma->0) =    -1002.77853660


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.8527: real time      1.8570
    TRIAL :  cpu time      1.8302: real time      1.8347
    CORREC:  cpu time      3.1170: real time      3.1246
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.3962: real time      7.4142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2357556E-06  (-0.8128886E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681209 magnetization      -0.0695252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.45011268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87203377
  PAW double counting   =     84632.39102553   -92065.59674546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.27348732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853636 eV

  energy without entropy =    -1002.77853636  energy(sigma->0) =    -1002.77853636


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5039: real time      0.5051
    SETDIJ:  cpu time      1.7737: real time      1.7779
    TRIAL :  cpu time      1.7460: real time      1.7504
    CORREC:  cpu time      3.0863: real time      3.0938
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2525: real time      7.2704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7166236E-06  (-0.3508399E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1682067 magnetization      -0.0695256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.41304340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87032712
  PAW double counting   =     84632.39458785   -92065.59024933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.31890912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853708 eV

  energy without entropy =    -1002.77853708  energy(sigma->0) =    -1002.77853708


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.7766: real time      1.7808
    TRIAL :  cpu time      1.7338: real time      1.7381
    CORREC:  cpu time      3.0465: real time      3.0539
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1994: real time      7.2172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1541775E-06  (-0.3615844E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1682528 magnetization      -0.0695257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.42608705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87079653
  PAW double counting   =     84632.42008867   -92065.62462385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.29746102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853693 eV

  energy without entropy =    -1002.77853693  energy(sigma->0) =    -1002.77853693


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.7989: real time      1.8032
    TRIAL :  cpu time      1.7472: real time      1.7515
    CORREC:  cpu time      3.0996: real time      3.1072
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.2214: real time      7.2393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1471199E-07  (-0.1092317E-05)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1679558 magnetization      -0.0695213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.42718294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87073004
  PAW double counting   =     84632.44498773   -92065.65533285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.29048871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853694 eV

  energy without entropy =    -1002.77853694  energy(sigma->0) =    -1002.77853694


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7864: real time      1.7906
    TRIAL :  cpu time      1.8190: real time      1.8235
    CORREC:  cpu time      3.1528: real time      3.1604
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.3539: real time      7.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7998024E-06  (-0.1153493E-05)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681497 magnetization      -0.0695258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.35734062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86778930
  PAW double counting   =     84632.40075717   -92065.58426603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.38422736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853774 eV

  energy without entropy =    -1002.77853774  energy(sigma->0) =    -1002.77853774


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4790: real time      0.4801
    SETDIJ:  cpu time      1.7821: real time      1.7863
    TRIAL :  cpu time      1.7447: real time      1.7491
    CORREC:  cpu time      3.0689: real time      3.0763
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.2134: real time      7.2311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2822781E-06  (-0.1295143E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681925 magnetization      -0.0695267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.39130669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86910934
  PAW double counting   =     84632.44750285   -92065.64979698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.33279633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853802 eV

  energy without entropy =    -1002.77853802  energy(sigma->0) =    -1002.77853802


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4778
    SETDIJ:  cpu time      1.8399: real time      1.8442
    TRIAL :  cpu time      1.7310: real time      1.7353
    CORREC:  cpu time      3.0887: real time      3.0962
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.2762: real time      7.2940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1810258E-06  (-0.1667396E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681885 magnetization      -0.0695264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.39708626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86931838
  PAW double counting   =     84632.45975977   -92065.66624761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32303193
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853784 eV

  energy without entropy =    -1002.77853784  energy(sigma->0) =    -1002.77853784


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4291: real time      0.4301
    SETDIJ:  cpu time      1.7726: real time      1.7768
    TRIAL :  cpu time      1.7234: real time      1.7277
    CORREC:  cpu time      3.1284: real time      3.1360
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.2046: real time      7.2223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515176E-08  (-0.1331978E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681941 magnetization      -0.0695267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.39188729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86907532
  PAW double counting   =     84632.46378108   -92065.66998636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32827040
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853785 eV

  energy without entropy =    -1002.77853785  energy(sigma->0) =    -1002.77853785


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.7986: real time      1.8029
    TRIAL :  cpu time      1.7818: real time      1.7863
    CORREC:  cpu time      3.1596: real time      3.1672
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3106: real time      7.3285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6264600E-07  (-0.1223080E-06)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681965 magnetization      -0.0695268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.38920924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86893974
  PAW double counting   =     84632.46883784   -92065.67559034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.33026559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853778 eV

  energy without entropy =    -1002.77853778  energy(sigma->0) =    -1002.77853778


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.7792: real time      1.7834
    TRIAL :  cpu time      1.7848: real time      1.7892
    CORREC:  cpu time      3.0614: real time      3.0688
    EDDIAG:  cpu time      0.4637: real time      0.4648
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.6606: real time      7.6796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1116132E-07  (-0.8806408E-07)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681999 magnetization      -0.0695270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.05300771
  Ewald energy   TEWEN  =     -6014.05109952
  -Hartree energ DENC   =    -63670.38612028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86879133
  PAW double counting   =     84632.47270846   -92065.67964603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.33302105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77853777 eV

  energy without entropy =    -1002.77853777  energy(sigma->0) =    -1002.77853777


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


  average scaling for gradient   0.7528


 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 -86.7955       2 -54.8979       3 -51.8252       4 -55.2439       5 -55.1897
       6 -50.7630       7 -50.6270       8 -52.0792       9 -50.2751      10-103.7028
      11-105.2066      12-103.9193      13-104.8466      14-105.3935      15-103.9536
      16-105.2315      17-106.3382      18-105.7677      19-105.4460      20-105.4934
      21-105.3546      22-104.3040      23-105.5132      24 -85.3663      25 -85.5097
      26 -86.4074      27 -85.3163      28 -85.3585      29 -85.7469      30 -85.2908
      31 -83.7973      32 -87.3283      33 -85.5821      34 -84.4557      35 -85.3107
      36 -85.5313      37 -86.2969      38-126.0711      39-122.9860      40-125.6277
      41-126.6181      42-127.8797      43-125.5850      44-125.4549      45-124.9794
      46-122.3217      47-123.3652      48-127.3995      49-125.3344      50-125.6542
      51-125.5985      52-125.3899      53-124.9136      54-124.2509      55-123.0687
      56-123.3091      57-122.5743      58-125.3978      59-126.5747      60-127.3339
      61-125.4577      62-125.5869      63-125.3420      64-124.2514      65-125.3807
      66-125.1177      67-125.1373      68-125.4482      69-122.5433      70-125.5686
      71-127.7970      72-122.5261      73-126.2530      74-123.6552      75-123.1415
      76-125.0357      77-127.6518      78-126.8537      79-126.8005      80-122.8216
      81-126.9639      82-124.3215      83-122.5661      84-126.0091      85-123.6195
      86-125.4694      87-125.9352      88-125.4425      89-125.5284      90-124.0290
      91-125.5547      92-123.7041      93-123.1176      94-126.7879      95-127.1788
      96-125.4522      97-125.3642      98-123.9708      99-124.9503     100-126.1031
     101-125.0712     102-126.9956     103-126.7858     104-127.0961     105-122.3050
     106-123.8929     107-125.6543     108-124.7065     109-123.3190
 
 
 
 E-fermi :  -0.2310     XC(G=0):  -6.7209     alpha+bet : -6.1685

 Fermi energy:        -0.2310315358

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1974      1.00000
      2    -141.1459      1.00000
      3    -140.8497      1.00000
      4    -138.0149      1.00000
      5    -137.7480      1.00000
      6    -136.6967      1.00000
      7    -136.5533      1.00000
      8    -136.2049      1.00000
      9    -114.0316      1.00000
     10    -107.1640      1.00000
     11    -106.5935      1.00000
     12    -106.3377      1.00000
     13    -106.3192      1.00000
     14    -106.2683      1.00000
     15    -106.2181      1.00000
     16    -106.1757      1.00000
     17    -106.0541      1.00000
     18    -106.0296      1.00000
     19    -105.6690      1.00000
     20    -105.1256      1.00000
     21    -104.7757      1.00000
     22    -104.7467      1.00000
     23    -104.5260      1.00000
     24     -95.4424      1.00000
     25     -95.4134      1.00000
     26     -95.3931      1.00000
     27     -95.3912      1.00000
     28     -95.3694      1.00000
     29     -95.3377      1.00000
     30     -95.1001      1.00000
     31     -95.0628      1.00000
     32     -95.0472      1.00000
     33     -92.3072      1.00000
     34     -92.1982      1.00000
     35     -92.1841      1.00000
     36     -92.0418      1.00000
     37     -91.9312      1.00000
     38     -91.9131      1.00000
     39     -90.9224      1.00000
     40     -90.9131      1.00000
     41     -90.8985      1.00000
     42     -90.7999      1.00000
     43     -90.7664      1.00000
     44     -90.7377      1.00000
     45     -90.4314      1.00000
     46     -90.4206      1.00000
     47     -90.4090      1.00000
     48     -69.9886      1.00000
     49     -69.9627      1.00000
     50     -69.9371      1.00000
     51     -66.9336      1.00000
     52     -66.8855      1.00000
     53     -66.8569      1.00000
     54     -66.3460      1.00000
     55     -66.3317      1.00000
     56     -66.2864      1.00000
     57     -66.0944      1.00000
     58     -66.0932      1.00000
     59     -66.0785      1.00000
     60     -66.0457      1.00000
     61     -66.0304      1.00000
     62     -66.0215      1.00000
     63     -66.0076      1.00000
     64     -65.9998      1.00000
     65     -65.9703      1.00000
     66     -65.9605      1.00000
     67     -65.9520      1.00000
     68     -65.9393      1.00000
     69     -65.9259      1.00000
     70     -65.9087      1.00000
     71     -65.8460      1.00000
     72     -65.8344      1.00000
     73     -65.7960      1.00000
     74     -65.7790      1.00000
     75     -65.7739      1.00000
     76     -65.7335      1.00000
     77     -65.7009      1.00000
     78     -65.4223      1.00000
     79     -65.3973      1.00000
     80     -65.3729      1.00000
     81     -64.9060      1.00000
     82     -64.8642      1.00000
     83     -64.7908      1.00000
     84     -64.5541      1.00000
     85     -64.5256      1.00000
     86     -64.5026      1.00000
     87     -64.4773      1.00000
     88     -64.4550      1.00000
     89     -64.4172      1.00000
     90     -64.2916      1.00000
     91     -64.2609      1.00000
     92     -64.2093      1.00000
     93     -26.6751      1.00000
     94     -25.8885      1.00000
     95     -25.8585      1.00000
     96     -25.3623      1.00000
     97     -25.1222      1.00000
     98     -25.0606      1.00000
     99     -25.0222      1.00000
    100     -24.8173      1.00000
    101     -24.7379      1.00000
    102     -24.7276      1.00000
    103     -24.5935      1.00000
    104     -24.5721      1.00000
    105     -24.4368      1.00000
    106     -24.1731      1.00000
    107     -23.9867      1.00000
    108     -23.9242      1.00000
    109     -23.7867      1.00000
    110     -23.4597      1.00000
    111     -23.2622      1.00000
    112     -23.2083      1.00000
    113     -23.1517      1.00000
    114     -23.1337      1.00000
    115     -23.0706      1.00000
    116     -23.0254      1.00000
    117     -23.0135      1.00000
    118     -22.9675      1.00000
    119     -22.8415      1.00000
    120     -22.8045      1.00000
    121     -22.7683      1.00000
    122     -22.6931      1.00000
    123     -22.5570      1.00000
    124     -22.4303      1.00000
    125     -22.3313      1.00000
    126     -22.2659      1.00000
    127     -22.2231      1.00000
    128     -22.1743      1.00000
    129     -22.1220      1.00000
    130     -22.1093      1.00000
    131     -22.0999      1.00000
    132     -22.0900      1.00000
    133     -22.0324      1.00000
    134     -22.0051      1.00000
    135     -21.9753      1.00000
    136     -21.9389      1.00000
    137     -21.8939      1.00000
    138     -21.8018      1.00000
    139     -21.7646      1.00000
    140     -21.7314      1.00000
    141     -21.5371      1.00000
    142     -21.3381      1.00000
    143     -21.1624      1.00000
    144     -20.8463      1.00000
    145     -20.8010      1.00000
    146     -20.7574      1.00000
    147     -20.6688      1.00000
    148     -20.6215      1.00000
    149     -20.3886      1.00000
    150     -20.3399      1.00000
    151     -19.9503      1.00000
    152     -19.8981      1.00000
    153     -19.8774      1.00000
    154     -19.7763      1.00000
    155     -19.5228      1.00000
    156     -19.3111      1.00000
    157     -19.2899      1.00000
    158     -19.1193      1.00000
    159     -18.9798      1.00000
    160     -18.8836      1.00000
    161     -18.8250      1.00000
    162     -18.7925      1.00000
    163     -18.5847      1.00000
    164     -18.4003      1.00000
    165     -15.1613      1.00000
    166     -14.3582      1.00000
    167     -14.1138      1.00000
    168     -13.9074      1.00000
    169     -13.4025      1.00000
    170     -12.9237      1.00000
    171     -12.8030      1.00000
    172     -12.6346      1.00000
    173     -12.4472      1.00000
    174     -12.3196      1.00000
    175     -12.1307      1.00000
    176     -11.9780      1.00000
    177     -11.6425      1.00000
    178     -11.6285      1.00000
    179     -11.4818      1.00000
    180     -11.3606      1.00000
    181     -10.9999      1.00000
    182     -10.8306      1.00000
    183     -10.7144      1.00000
    184     -10.6760      1.00000
    185     -10.4973      1.00000
    186     -10.4260      1.00000
    187     -10.3530      1.00000
    188     -10.2544      1.00000
    189     -10.1335      1.00000
    190     -10.0976      1.00000
    191     -10.0073      1.00000
    192      -9.8711      1.00000
    193      -9.7856      1.00000
    194      -9.6713      1.00000
    195      -9.5860      1.00000
    196      -9.5028      1.00000
    197      -9.3933      1.00000
    198      -9.3367      1.00000
    199      -9.2743      1.00000
    200      -9.1367      1.00000
    201      -9.0472      1.00000
    202      -9.0137      1.00000
    203      -8.9956      1.00000
    204      -8.9190      1.00000
    205      -8.9122      1.00000
    206      -8.8811      1.00000
    207      -8.8472      1.00000
    208      -8.7892      1.00000
    209      -8.6911      1.00000
    210      -8.6371      1.00000
    211      -8.5634      1.00000
    212      -8.5463      1.00000
    213      -8.5173      1.00000
    214      -8.3728      1.00000
    215      -8.3580      1.00000
    216      -8.2993      1.00000
    217      -8.1133      1.00000
    218      -8.0512      1.00000
    219      -7.9535      1.00000
    220      -7.8736      1.00000
    221      -7.8471      1.00000
    222      -7.7676      1.00000
    223      -7.7214      1.00000
    224      -7.6837      1.00000
    225      -7.6626      1.00000
    226      -7.5960      1.00000
    227      -7.5637      1.00000
    228      -7.5204      1.00000
    229      -7.4593      1.00000
    230      -7.4227      1.00000
    231      -7.4136      1.00000
    232      -7.3455      1.00000
    233      -7.3392      1.00000
    234      -7.2890      1.00000
    235      -7.1755      1.00000
    236      -7.0995      1.00000
    237      -6.9990      1.00000
    238      -6.8804      1.00000
    239      -6.8524      1.00000
    240      -6.8152      1.00000
    241      -6.7391      1.00000
    242      -6.6964      1.00000
    243      -6.6337      1.00000
    244      -6.5894      1.00000
    245      -6.5397      1.00000
    246      -6.5048      1.00000
    247      -6.4723      1.00000
    248      -6.4033      1.00000
    249      -6.3854      1.00000
    250      -6.3590      1.00000
    251      -6.2798      1.00000
    252      -6.2529      1.00000
    253      -6.2318      1.00000
    254      -6.1911      1.00000
    255      -6.1585      1.00000
    256      -6.1317      1.00000
    257      -6.1025      1.00000
    258      -6.0764      1.00000
    259      -6.0256      1.00000
    260      -6.0049      1.00000
    261      -5.9926      1.00000
    262      -5.9682      1.00000
    263      -5.9435      1.00000
    264      -5.9292      1.00000
    265      -5.8941      1.00000
    266      -5.8623      1.00000
    267      -5.8432      1.00000
    268      -5.8335      1.00000
    269      -5.7945      1.00000
    270      -5.7714      1.00000
    271      -5.7525      1.00000
    272      -5.7149      1.00000
    273      -5.6841      1.00000
    274      -5.6606      1.00000
    275      -5.6353      1.00000
    276      -5.6040      1.00000
    277      -5.5934      1.00000
    278      -5.5758      1.00000
    279      -5.5398      1.00000
    280      -5.5123      1.00000
    281      -5.4786      1.00000
    282      -5.4518      1.00000
    283      -5.4346      1.00000
    284      -5.4162      1.00000
    285      -5.3871      1.00000
    286      -5.3689      1.00000
    287      -5.3558      1.00000
    288      -5.3415      1.00000
    289      -5.3272      1.00000
    290      -5.2826      1.00000
    291      -5.2723      1.00000
    292      -5.2370      1.00000
    293      -5.1788      1.00000
    294      -5.1369      1.00000
    295      -5.1230      1.00000
    296      -5.0932      1.00000
    297      -5.0453      1.00000
    298      -4.9947      1.00000
    299      -4.9784      1.00000
    300      -4.9193      1.00000
    301      -4.8531      1.00000
    302      -4.8392      1.00000
    303      -4.8090      1.00000
    304      -4.7223      1.00000
    305      -4.7079      1.00000
    306      -4.6620      1.00000
    307      -4.6367      1.00000
    308      -4.5412      1.00000
    309      -4.5219      1.00000
    310      -4.5044      1.00000
    311      -4.4482      1.00000
    312      -4.4271      1.00000
    313      -4.3875      1.00000
    314      -4.3700      1.00000
    315      -4.3483      1.00000
    316      -4.3132      1.00000
    317      -4.2849      1.00000
    318      -4.2568      1.00000
    319      -4.2427      1.00000
    320      -4.1778      1.00000
    321      -4.1574      1.00000
    322      -4.1227      1.00000
    323      -4.0874      1.00000
    324      -4.0615      1.00000
    325      -4.0359      1.00000
    326      -3.9745      1.00000
    327      -3.9333      1.00000
    328      -3.9177      1.00000
    329      -3.8925      1.00000
    330      -3.8768      1.00000
    331      -3.8565      1.00000
    332      -3.8281      1.00000
    333      -3.8269      1.00000
    334      -3.8096      1.00000
    335      -3.7631      1.00000
    336      -3.7330      1.00000
    337      -3.7042      1.00000
    338      -3.6971      1.00000
    339      -3.6437      1.00000
    340      -3.6326      1.00000
    341      -3.5999      1.00000
    342      -3.5777      1.00000
    343      -3.5025      1.00000
    344      -3.4772      1.00000
    345      -3.4107      1.00000
    346      -3.3497      1.00000
    347      -3.3312      1.00000
    348      -3.2880      1.00000
    349      -3.2298      1.00000
    350      -3.1531      1.00000
    351      -3.1517      1.00000
    352      -3.0849      1.00000
    353      -3.0779      1.00000
    354      -2.9985      1.00000
    355      -2.9196      1.00000
    356      -2.9046      1.00000
    357      -2.8613      1.00000
    358      -2.8006      1.00000
    359      -2.7783      1.00000
    360      -2.7605      1.00000
    361      -2.7163      1.00000
    362      -2.6765      1.00000
    363      -2.5686      1.00000
    364      -2.4922      1.00000
    365      -2.4768      1.00000
    366      -2.4334      1.00000
    367      -2.3763      1.00000
    368      -2.3360      1.00000
    369      -2.3115      1.00000
    370      -2.2060      1.00000
    371      -2.1314      1.00000
    372      -1.8722      1.00000
    373      -1.8154      1.00000
    374      -1.7813      1.00000
    375      -1.6543      1.00000
    376      -1.6349      1.00000
    377      -1.4857      1.00000
    378      -1.4409      1.00000
    379      -1.3053      1.00000
    380      -1.0330      1.00000
    381      -0.8133      1.00000
    382      -0.7869      1.00000
    383      -0.7568      1.00000
    384      -0.7527      1.00000
    385      -0.7388      1.00000
    386      -0.4586      1.00000
    387       3.1433      0.00000
    388       3.7139      0.00000
    389       3.8316      0.00000
    390       3.9204      0.00000
    391       4.3059      0.00000
    392       4.5296      0.00000
    393       4.6351      0.00000
    394       4.7806      0.00000
    395       4.8500      0.00000
    396       4.9053      0.00000
    397       4.9469      0.00000
    398       5.0490      0.00000
    399       5.1954      0.00000
    400       5.2337      0.00000
    401       5.4568      0.00000
    402       5.4919      0.00000
    403       5.4994      0.00000
    404       5.5651      0.00000
    405       5.6662      0.00000
    406       5.7125      0.00000
    407       5.7596      0.00000
    408       5.7741      0.00000
    409       5.9156      0.00000
    410       5.9562      0.00000
    411       5.9642      0.00000
    412       6.0102      0.00000
    413       6.0429      0.00000
    414       6.0967      0.00000
    415       6.1227      0.00000
    416       6.1934      0.00000
    417       6.2091      0.00000
    418       6.2768      0.00000
    419       6.3219      0.00000
    420       6.3751      0.00000
    421       6.4073      0.00000
    422       6.4603      0.00000
    423       6.5017      0.00000
    424       6.5360      0.00000
    425       6.5833      0.00000
    426       6.6162      0.00000
    427       6.6907      0.00000
    428       6.7068      0.00000
    429       6.7783      0.00000
    430       6.8336      0.00000
    431       6.8908      0.00000
    432       6.9384      0.00000
    433       6.9517      0.00000
    434       6.9909      0.00000
    435       6.9968      0.00000
    436       7.0887      0.00000
    437       7.1022      0.00000
    438       7.1564      0.00000
    439       7.1887      0.00000
    440       7.2478      0.00000
    441       7.2742      0.00000
    442       7.2899      0.00000
    443       7.3432      0.00000
    444       7.3718      0.00000
    445       7.3928      0.00000
    446       7.4326      0.00000
    447       7.4360      0.00000
    448       7.4742      0.00000
    449       7.4917      0.00000
    450       7.5272      0.00000
    451       7.5463      0.00000
    452       7.5787      0.00000
    453       7.5827      0.00000
    454       7.6220      0.00000
    455       7.6649      0.00000
    456       7.7032      0.00000
    457       7.7520      0.00000
    458       7.7672      0.00000
    459       7.7742      0.00000
    460       7.8061      0.00000
    461       7.8301      0.00000
    462       7.8685      0.00000
    463       7.8946      0.00000
    464       7.9271      0.00000
    465       7.9493      0.00000
    466       7.9942      0.00000
    467       8.0126      0.00000
    468       8.0304      0.00000
    469       8.0944      0.00000
    470       8.1269      0.00000
    471       8.1567      0.00000
    472       8.1651      0.00000
    473       8.2130      0.00000
    474       8.2266      0.00000
    475       8.2400      0.00000
    476       8.2844      0.00000
    477       8.3092      0.00000
    478       8.3451      0.00000
    479       8.3642      0.00000
    480       8.4008      0.00000
    481       8.4195      0.00000
    482       8.4446      0.00000
    483       8.4846      0.00000
    484       8.5400      0.00000
    485       8.5877      0.00000
    486       8.6200      0.00000
    487       8.6353      0.00000
    488       8.6850      0.00000
    489       8.7016      0.00000
    490       8.7395      0.00000
    491       8.7545      0.00000
    492       8.7696      0.00000
    493       8.8003      0.00000
    494       8.8692      0.00000
    495       8.8957      0.00000
    496       8.9096      0.00000
    497       8.9519      0.00000
    498       9.0016      0.00000
    499       9.0130      0.00000
    500       9.0870      0.00000
    501       9.1008      0.00000
    502       9.1296      0.00000
    503       9.1457      0.00000
    504       9.1847      0.00000
    505       9.2133      0.00000
    506       9.2441      0.00000
    507       9.2676      0.00000
    508       9.2946      0.00000
    509       9.3511      0.00000
    510       9.4373      0.00000
    511       9.4587      0.00000
    512       9.4667      0.00000
    513       9.4856      0.00000
    514       9.5057      0.00000
    515       9.5161      0.00000
    516       9.6029      0.00000
    517       9.6318      0.00000
    518       9.6696      0.00000
    519       9.7425      0.00000
    520       9.7817      0.00000
 Fermi energy:        -0.2310315358

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1975      1.00000
      2    -141.1457      1.00000
      3    -140.8497      1.00000
      4    -138.0149      1.00000
      5    -137.7480      1.00000
      6    -136.6967      1.00000
      7    -136.5533      1.00000
      8    -136.2049      1.00000
      9    -114.1169      1.00000
     10    -107.1639      1.00000
     11    -106.5935      1.00000
     12    -106.3377      1.00000
     13    -106.3192      1.00000
     14    -106.2683      1.00000
     15    -106.2181      1.00000
     16    -106.1756      1.00000
     17    -106.0541      1.00000
     18    -106.0296      1.00000
     19    -105.6689      1.00000
     20    -105.1256      1.00000
     21    -104.7757      1.00000
     22    -104.7467      1.00000
     23    -104.5260      1.00000
     24     -95.4426      1.00000
     25     -95.4135      1.00000
     26     -95.3931      1.00000
     27     -95.3913      1.00000
     28     -95.3698      1.00000
     29     -95.3379      1.00000
     30     -95.1001      1.00000
     31     -95.0628      1.00000
     32     -95.0472      1.00000
     33     -92.3072      1.00000
     34     -92.1982      1.00000
     35     -92.1841      1.00000
     36     -92.0418      1.00000
     37     -91.9312      1.00000
     38     -91.9131      1.00000
     39     -90.9224      1.00000
     40     -90.9131      1.00000
     41     -90.8985      1.00000
     42     -90.7999      1.00000
     43     -90.7665      1.00000
     44     -90.7377      1.00000
     45     -90.4314      1.00000
     46     -90.4206      1.00000
     47     -90.4090      1.00000
     48     -70.0343      1.00000
     49     -70.0271      1.00000
     50     -70.0124      1.00000
     51     -66.9335      1.00000
     52     -66.8852      1.00000
     53     -66.8568      1.00000
     54     -66.3460      1.00000
     55     -66.3317      1.00000
     56     -66.2864      1.00000
     57     -66.0944      1.00000
     58     -66.0932      1.00000
     59     -66.0785      1.00000
     60     -66.0457      1.00000
     61     -66.0304      1.00000
     62     -66.0215      1.00000
     63     -66.0076      1.00000
     64     -65.9998      1.00000
     65     -65.9702      1.00000
     66     -65.9605      1.00000
     67     -65.9520      1.00000
     68     -65.9393      1.00000
     69     -65.9258      1.00000
     70     -65.9087      1.00000
     71     -65.8459      1.00000
     72     -65.8344      1.00000
     73     -65.7959      1.00000
     74     -65.7790      1.00000
     75     -65.7739      1.00000
     76     -65.7335      1.00000
     77     -65.7008      1.00000
     78     -65.4223      1.00000
     79     -65.3973      1.00000
     80     -65.3729      1.00000
     81     -64.9060      1.00000
     82     -64.8642      1.00000
     83     -64.7908      1.00000
     84     -64.5541      1.00000
     85     -64.5256      1.00000
     86     -64.5027      1.00000
     87     -64.4773      1.00000
     88     -64.4550      1.00000
     89     -64.4172      1.00000
     90     -64.2916      1.00000
     91     -64.2609      1.00000
     92     -64.2093      1.00000
     93     -26.6679      1.00000
     94     -25.8884      1.00000
     95     -25.8495      1.00000
     96     -25.3558      1.00000
     97     -25.1203      1.00000
     98     -25.0579      1.00000
     99     -25.0201      1.00000
    100     -24.8172      1.00000
    101     -24.7369      1.00000
    102     -24.7270      1.00000
    103     -24.5934      1.00000
    104     -24.5668      1.00000
    105     -24.4329      1.00000
    106     -24.1730      1.00000
    107     -23.9720      1.00000
    108     -23.9025      1.00000
    109     -23.7797      1.00000
    110     -23.4515      1.00000
    111     -23.2549      1.00000
    112     -23.2076      1.00000
    113     -23.1510      1.00000
    114     -23.1331      1.00000
    115     -23.0675      1.00000
    116     -23.0226      1.00000
    117     -23.0130      1.00000
    118     -22.9674      1.00000
    119     -22.8400      1.00000
    120     -22.8030      1.00000
    121     -22.7676      1.00000
    122     -22.6931      1.00000
    123     -22.5485      1.00000
    124     -22.4274      1.00000
    125     -22.3313      1.00000
    126     -22.2649      1.00000
    127     -22.2228      1.00000
    128     -22.1737      1.00000
    129     -22.1219      1.00000
    130     -22.1084      1.00000
    131     -22.0993      1.00000
    132     -22.0899      1.00000
    133     -22.0323      1.00000
    134     -22.0051      1.00000
    135     -21.9753      1.00000
    136     -21.9388      1.00000
    137     -21.8938      1.00000
    138     -21.8018      1.00000
    139     -21.7646      1.00000
    140     -21.7314      1.00000
    141     -21.5275      1.00000
    142     -21.3368      1.00000
    143     -21.1620      1.00000
    144     -20.8463      1.00000
    145     -20.8009      1.00000
    146     -20.7574      1.00000
    147     -20.6688      1.00000
    148     -20.6214      1.00000
    149     -20.3885      1.00000
    150     -20.3399      1.00000
    151     -19.9503      1.00000
    152     -19.8982      1.00000
    153     -19.8774      1.00000
    154     -19.7762      1.00000
    155     -19.5228      1.00000
    156     -19.3109      1.00000
    157     -19.2899      1.00000
    158     -19.1192      1.00000
    159     -18.9797      1.00000
    160     -18.8836      1.00000
    161     -18.8250      1.00000
    162     -18.7925      1.00000
    163     -18.5847      1.00000
    164     -18.4003      1.00000
    165     -15.1570      1.00000
    166     -14.3581      1.00000
    167     -14.1097      1.00000
    168     -13.9028      1.00000
    169     -13.3997      1.00000
    170     -12.9192      1.00000
    171     -12.8028      1.00000
    172     -12.6323      1.00000
    173     -12.4449      1.00000
    174     -12.3186      1.00000
    175     -12.1303      1.00000
    176     -11.9749      1.00000
    177     -11.6351      1.00000
    178     -11.6211      1.00000
    179     -11.4805      1.00000
    180     -11.3575      1.00000
    181     -10.9944      1.00000
    182     -10.8288      1.00000
    183     -10.7123      1.00000
    184     -10.6712      1.00000
    185     -10.4956      1.00000
    186     -10.4246      1.00000
    187     -10.3517      1.00000
    188     -10.2518      1.00000
    189     -10.1323      1.00000
    190     -10.0966      1.00000
    191     -10.0063      1.00000
    192      -9.8692      1.00000
    193      -9.7840      1.00000
    194      -9.6702      1.00000
    195      -9.5844      1.00000
    196      -9.5022      1.00000
    197      -9.3915      1.00000
    198      -9.3352      1.00000
    199      -9.2727      1.00000
    200      -9.1342      1.00000
    201      -9.0456      1.00000
    202      -9.0112      1.00000
    203      -8.9940      1.00000
    204      -8.9155      1.00000
    205      -8.9116      1.00000
    206      -8.8783      1.00000
    207      -8.8442      1.00000
    208      -8.7883      1.00000
    209      -8.6904      1.00000
    210      -8.6342      1.00000
    211      -8.5621      1.00000
    212      -8.5455      1.00000
    213      -8.5150      1.00000
    214      -8.3687      1.00000
    215      -8.3557      1.00000
    216      -8.2947      1.00000
    217      -8.1027      1.00000
    218      -8.0450      1.00000
    219      -7.9524      1.00000
    220      -7.8718      1.00000
    221      -7.8454      1.00000
    222      -7.7499      1.00000
    223      -7.7143      1.00000
    224      -7.6787      1.00000
    225      -7.6570      1.00000
    226      -7.5918      1.00000
    227      -7.5600      1.00000
    228      -7.5174      1.00000
    229      -7.4536      1.00000
    230      -7.4164      1.00000
    231      -7.4105      1.00000
    232      -7.3449      1.00000
    233      -7.3372      1.00000
    234      -7.2883      1.00000
    235      -7.1668      1.00000
    236      -7.0971      1.00000
    237      -6.9945      1.00000
    238      -6.8783      1.00000
    239      -6.8502      1.00000
    240      -6.8105      1.00000
    241      -6.7359      1.00000
    242      -6.6937      1.00000
    243      -6.6322      1.00000
    244      -6.5865      1.00000
    245      -6.5375      1.00000
    246      -6.5027      1.00000
    247      -6.4698      1.00000
    248      -6.4015      1.00000
    249      -6.3784      1.00000
    250      -6.3573      1.00000
    251      -6.2782      1.00000
    252      -6.2493      1.00000
    253      -6.2306      1.00000
    254      -6.1907      1.00000
    255      -6.1534      1.00000
    256      -6.1294      1.00000
    257      -6.0991      1.00000
    258      -6.0726      1.00000
    259      -6.0245      1.00000
    260      -6.0018      1.00000
    261      -5.9893      1.00000
    262      -5.9656      1.00000
    263      -5.9387      1.00000
    264      -5.9247      1.00000
    265      -5.8758      1.00000
    266      -5.8582      1.00000
    267      -5.8423      1.00000
    268      -5.8292      1.00000
    269      -5.7910      1.00000
    270      -5.7706      1.00000
    271      -5.7508      1.00000
    272      -5.7092      1.00000
    273      -5.6816      1.00000
    274      -5.6575      1.00000
    275      -5.6234      1.00000
    276      -5.6030      1.00000
    277      -5.5896      1.00000
    278      -5.5747      1.00000
    279      -5.5386      1.00000
    280      -5.5108      1.00000
    281      -5.4768      1.00000
    282      -5.4507      1.00000
    283      -5.4337      1.00000
    284      -5.4141      1.00000
    285      -5.3854      1.00000
    286      -5.3671      1.00000
    287      -5.3545      1.00000
    288      -5.3397      1.00000
    289      -5.3259      1.00000
    290      -5.2806      1.00000
    291      -5.2702      1.00000
    292      -5.2362      1.00000
    293      -5.1764      1.00000
    294      -5.1357      1.00000
    295      -5.1181      1.00000
    296      -5.0877      1.00000
    297      -5.0416      1.00000
    298      -4.9941      1.00000
    299      -4.9757      1.00000
    300      -4.9163      1.00000
    301      -4.8493      1.00000
    302      -4.8385      1.00000
    303      -4.8024      1.00000
    304      -4.7177      1.00000
    305      -4.7024      1.00000
    306      -4.6609      1.00000
    307      -4.6338      1.00000
    308      -4.5405      1.00000
    309      -4.5203      1.00000
    310      -4.5019      1.00000
    311      -4.4470      1.00000
    312      -4.4247      1.00000
    313      -4.3863      1.00000
    314      -4.3688      1.00000
    315      -4.3472      1.00000
    316      -4.3118      1.00000
    317      -4.2839      1.00000
    318      -4.2566      1.00000
    319      -4.2418      1.00000
    320      -4.1768      1.00000
    321      -4.1545      1.00000
    322      -4.1218      1.00000
    323      -4.0856      1.00000
    324      -4.0607      1.00000
    325      -4.0353      1.00000
    326      -3.9741      1.00000
    327      -3.9331      1.00000
    328      -3.9164      1.00000
    329      -3.8921      1.00000
    330      -3.8764      1.00000
    331      -3.8557      1.00000
    332      -3.8277      1.00000
    333      -3.8262      1.00000
    334      -3.8093      1.00000
    335      -3.7627      1.00000
    336      -3.7325      1.00000
    337      -3.7038      1.00000
    338      -3.6969      1.00000
    339      -3.6420      1.00000
    340      -3.6322      1.00000
    341      -3.5998      1.00000
    342      -3.5774      1.00000
    343      -3.5022      1.00000
    344      -3.4766      1.00000
    345      -3.4104      1.00000
    346      -3.3480      1.00000
    347      -3.3306      1.00000
    348      -3.2865      1.00000
    349      -3.2280      1.00000
    350      -3.1517      1.00000
    351      -3.1492      1.00000
    352      -3.0847      1.00000
    353      -3.0769      1.00000
    354      -2.9977      1.00000
    355      -2.9194      1.00000
    356      -2.9044      1.00000
    357      -2.8612      1.00000
    358      -2.8005      1.00000
    359      -2.7781      1.00000
    360      -2.7604      1.00000
    361      -2.7162      1.00000
    362      -2.6764      1.00000
    363      -2.5685      1.00000
    364      -2.4921      1.00000
    365      -2.4768      1.00000
    366      -2.4332      1.00000
    367      -2.3763      1.00000
    368      -2.3359      1.00000
    369      -2.3114      1.00000
    370      -2.2060      1.00000
    371      -2.1313      1.00000
    372      -1.8721      1.00000
    373      -1.8153      1.00000
    374      -1.7811      1.00000
    375      -1.6543      1.00000
    376      -1.6348      1.00000
    377      -1.4857      1.00000
    378      -1.4409      1.00000
    379      -1.3053      1.00000
    380      -1.0330      1.00000
    381      -0.6371      1.00000
    382      -0.6140      1.00000
    383      -0.5869      1.00000
    384      -0.5684      1.00000
    385      -0.5620      1.00000
    386       0.9169      0.00000
    387       3.2331      0.00000
    388       4.0094      0.00000
    389       4.0988      0.00000
    390       4.2531      0.00000
    391       4.4449      0.00000
    392       4.6734      0.00000
    393       4.8487      0.00000
    394       4.8625      0.00000
    395       4.9466      0.00000
    396       5.0038      0.00000
    397       5.0610      0.00000
    398       5.1376      0.00000
    399       5.2263      0.00000
    400       5.2615      0.00000
    401       5.4770      0.00000
    402       5.5088      0.00000
    403       5.5196      0.00000
    404       5.5762      0.00000
    405       5.6898      0.00000
    406       5.7245      0.00000
    407       5.8114      0.00000
    408       5.8491      0.00000
    409       5.9495      0.00000
    410       5.9634      0.00000
    411       5.9981      0.00000
    412       6.0360      0.00000
    413       6.0939      0.00000
    414       6.1178      0.00000
    415       6.1340      0.00000
    416       6.2209      0.00000
    417       6.2287      0.00000
    418       6.2961      0.00000
    419       6.3540      0.00000
    420       6.3971      0.00000
    421       6.4282      0.00000
    422       6.4837      0.00000
    423       6.5115      0.00000
    424       6.5601      0.00000
    425       6.6216      0.00000
    426       6.6272      0.00000
    427       6.7036      0.00000
    428       6.7397      0.00000
    429       6.8055      0.00000
    430       6.8565      0.00000
    431       6.9002      0.00000
    432       6.9505      0.00000
    433       6.9663      0.00000
    434       6.9973      0.00000
    435       7.0035      0.00000
    436       7.0965      0.00000
    437       7.1223      0.00000
    438       7.1704      0.00000
    439       7.2062      0.00000
    440       7.2567      0.00000
    441       7.2978      0.00000
    442       7.3043      0.00000
    443       7.3492      0.00000
    444       7.3853      0.00000
    445       7.4040      0.00000
    446       7.4364      0.00000
    447       7.4482      0.00000
    448       7.4798      0.00000
    449       7.5009      0.00000
    450       7.5334      0.00000
    451       7.5578      0.00000
    452       7.5860      0.00000
    453       7.5924      0.00000
    454       7.6305      0.00000
    455       7.6745      0.00000
    456       7.7121      0.00000
    457       7.7625      0.00000
    458       7.7745      0.00000
    459       7.7824      0.00000
    460       7.8158      0.00000
    461       7.8357      0.00000
    462       7.8797      0.00000
    463       7.9032      0.00000
    464       7.9363      0.00000
    465       7.9595      0.00000
    466       8.0079      0.00000
    467       8.0282      0.00000
    468       8.0402      0.00000
    469       8.1021      0.00000
    470       8.1323      0.00000
    471       8.1663      0.00000
    472       8.1764      0.00000
    473       8.2244      0.00000
    474       8.2400      0.00000
    475       8.2525      0.00000
    476       8.2943      0.00000
    477       8.3205      0.00000
    478       8.3576      0.00000
    479       8.3721      0.00000
    480       8.4071      0.00000
    481       8.4306      0.00000
    482       8.4543      0.00000
    483       8.4926      0.00000
    484       8.5463      0.00000
    485       8.5969      0.00000
    486       8.6293      0.00000
    487       8.6623      0.00000
    488       8.6989      0.00000
    489       8.7085      0.00000
    490       8.7530      0.00000
    491       8.7684      0.00000
    492       8.7779      0.00000
    493       8.8105      0.00000
    494       8.8761      0.00000
    495       8.9071      0.00000
    496       8.9197      0.00000
    497       8.9631      0.00000
    498       9.0099      0.00000
    499       9.0181      0.00000
    500       9.0985      0.00000
    501       9.1098      0.00000
    502       9.1444      0.00000
    503       9.1612      0.00000
    504       9.1915      0.00000
    505       9.2170      0.00000
    506       9.2585      0.00000
    507       9.2788      0.00000
    508       9.3115      0.00000
    509       9.3630      0.00000
    510       9.4491      0.00000
    511       9.4697      0.00000
    512       9.4769      0.00000
    513       9.4966      0.00000
    514       9.5221      0.00000
    515       9.5267      0.00000
    516       9.6138      0.00000
    517       9.6469      0.00000
    518       9.6776      0.00000
    519       9.7675      0.00000
    520       9.7977      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
-80.074  16.048 -16.333  -0.003   0.002   0.021  -0.002   0.001
 16.048   3.727  -6.566  -0.001   0.002  -0.001  -0.002   0.003
-16.333  -6.566  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.267   0.001   0.025 -63.882   0.000
  0.002   0.002  -0.003   0.001 -73.281  -0.010   0.000 -63.894
  0.021  -0.001   0.002   0.025  -0.010 -73.287   0.020  -0.008
 -0.002  -0.002  -0.002 -63.882   0.000   0.020 -55.754   0.000
  0.001   0.003   0.002   0.000 -63.894  -0.008   0.000 -55.764
  0.017  -0.000   0.005   0.020  -0.008 -63.899   0.017  -0.007
  0.009   0.004  -0.022   8.634   0.002   0.016   5.060   0.002
 -0.014  -0.006   0.033   0.002   8.628  -0.010   0.002   5.055
 -0.002  -0.007   0.029   0.016  -0.010   8.626   0.014  -0.009
  0.026  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.003   0.001   0.000  -0.002   0.001
 -0.002   0.000  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.004   0.000   0.011
 -0.011   0.002  -0.003  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.000   0.001   0.002   0.004   0.006   0.002   0.006
  0.011  -0.003   0.003   0.000  -0.004   0.004   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.004  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.001   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.008
 -0.007   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.001  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.018  16.052 -16.372  -0.004   0.006   0.022  -0.004   0.005
 16.052   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.372  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.006
 -0.004  -0.001  -0.004 -73.326   0.000   0.006 -63.937   0.000
  0.006   0.001   0.007   0.000 -73.335  -0.001   0.000 -63.946
  0.022  -0.001   0.007   0.006  -0.001 -73.337   0.006  -0.001
 -0.004  -0.001  -0.004 -63.937   0.000   0.006 -55.799  -0.000
  0.005   0.001   0.006   0.000 -63.946  -0.001  -0.000 -55.806
  0.019  -0.000   0.006   0.006  -0.001 -63.948   0.007  -0.002
  0.003   0.004  -0.005   8.518   0.002  -0.017   4.974   0.002
 -0.003  -0.005   0.005   0.002   8.521   0.009   0.002   4.978
  0.003  -0.007   0.013  -0.017   0.009   8.522  -0.018   0.009
  0.006   0.009  -0.013   0.013   0.001  -0.000   0.011   0.001
  0.000  -0.001   0.001   0.002   0.001   0.001   0.002   0.001
 -0.002  -0.000   0.000  -0.000  -0.002  -0.005  -0.000  -0.002
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.000   0.001  -0.002
  0.001  -0.000   0.001   0.001   0.003   0.004   0.001   0.003
 -0.005   0.002   0.006  -0.000  -0.008   0.002  -0.000  -0.006
  0.003   0.000   0.002   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.004   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.001   0.001  -0.001  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.003  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.005  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.003   0.003   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.054  -0.001  -0.066   0.099   0.074   0.071  -0.106  -0.080  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.977  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.042   0.052   0.015   0.006
 -0.001   0.099  -0.000  -0.007   1.998  -0.000   0.007  -0.022   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.065
 -0.000   0.074  -0.000  -0.005  -0.000   1.995   0.006   0.000  -0.018  -0.000   0.000   0.001  -0.032   0.006  -0.002   0.019
 -0.000   0.071  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.008  -0.001   0.000   0.000  -0.045  -0.057  -0.017  -0.007
  0.001  -0.106   0.000   0.007  -0.022   0.000  -0.008   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.029  -0.071
  0.000  -0.080  -0.000   0.006   0.000  -0.018  -0.008  -0.000   0.049   0.000  -0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.042   0.005  -0.032  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.018   0.006  -0.057   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005   0.000   0.015   0.027  -0.002  -0.017  -0.029   0.002   0.000   0.000   0.000  -0.000  -0.002   2.005  -0.006
 -0.000   0.013   0.000   0.006   0.065   0.019  -0.007  -0.071  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.994
  0.000   0.011  -0.000   0.014  -0.017   0.027  -0.016   0.018  -0.030   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.001
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.021  -0.001  -0.059   0.092   0.050   0.064  -0.100  -0.055  -0.002   0.003   0.002   0.056  -0.001  -0.004  -0.031
 -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  -0.059   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.092  -0.000  -0.006   0.008   0.006   0.006  -0.013  -0.006  -0.000  -0.000   0.000   0.003  -0.010   0.012   0.016
 -0.000   0.050   0.000  -0.006   0.006   0.001   0.005  -0.006  -0.006  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.064  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.002
  0.000  -0.100   0.000   0.006  -0.013  -0.006  -0.007   0.018   0.005   0.000  -0.000  -0.000  -0.003   0.011  -0.013  -0.018
  0.000  -0.055   0.000   0.005  -0.006  -0.006  -0.004   0.005   0.011   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.016
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.003   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001   0.000   0.029  -0.010   0.001  -0.031   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.004   0.000   0.006   0.012   0.004  -0.007  -0.013  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.031   0.000   0.002   0.016   0.015  -0.002  -0.018  -0.016   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.002   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2536: real time      0.2542
    STRESS:  cpu time      2.5423: real time      2.5483
    FORCOR:  cpu time      0.3979: real time      0.3989
    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  1004.05301  1004.05301  1004.05301
  Ewald     321.30152 -2158.55918 -4177.13784  -693.18289   197.96684 -2095.39446
  Hartree 23233.00722 21070.50292 19366.87397  -712.46174   235.37338 -2070.22721
  E(xc)   -4579.46052 -4579.44493 -4578.37588    -0.53432     0.32944    -0.30053
  Local  -38945.60440-34302.77682-30584.43501  1411.27258  -437.55019  4167.45962
  n-local   441.50482   428.17416   416.22806     7.74855    -4.60037     2.61293
  augment  3753.13157  3753.47301  3755.40582    -1.19692     0.71231    -0.86869
  Kinetic 14772.34654 14784.60596 14797.68152   -11.74842     7.89528    -3.30258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.27976     0.02812     0.29363    -0.10317     0.12669    -0.02092
  in kB       0.19661     0.01976     0.20635    -0.07251     0.08904    -0.01470
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.80
      direct lattice vectors                 reciprocal lattice vectors
    13.702380176  0.196760233  0.071687624     0.072387912  0.041233460  0.000002800
    -6.680258728 11.727620006 -0.131917501    -0.001218731  0.084583501  0.000792907
     0.073996484 -0.130861049 14.073365472    -0.000380157  0.000582811  0.071063627

  length of vectors
    13.703980305 13.497419379 14.074168388     0.083307911  0.084595997  0.071067034


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.889E+03 0.483E+03 -.644E+03   0.887E+03 -.481E+03 0.641E+03   0.177E+01 -.217E+01 0.319E+01
   -.445E+02 0.266E+03 0.235E+03   0.378E+02 -.265E+03 -.233E+03   0.671E+01 -.124E+01 -.207E+01
   -.538E+02 -.240E+03 -.185E+03   0.532E+02 0.252E+03 0.187E+03   0.634E+00 -.119E+02 -.190E+01
   -.122E+03 -.299E+03 0.258E+03   0.122E+03 0.304E+03 -.257E+03   -.532E+00 -.437E+01 -.587E+00
   0.241E+03 0.236E+03 -.120E+02   -.237E+03 -.238E+03 0.703E+01   -.366E+01 0.236E+01 0.500E+01
   -.377E+02 -.287E+03 -.232E+03   0.352E+02 0.288E+03 0.233E+03   0.249E+01 -.173E+00 -.150E+01
   -.282E+03 -.146E+03 0.213E+03   0.284E+03 0.148E+03 -.215E+03   -.228E+01 -.143E+01 0.182E+01
   -.170E+02 0.367E+03 0.282E+03   0.681E+01 -.359E+03 -.274E+03   0.101E+02 -.847E+01 -.852E+01
   -.365E+01 0.304E+03 0.192E+03   0.492E+01 -.302E+03 -.190E+03   -.128E+01 -.188E+01 -.160E+01
   -.147E+03 -.167E+03 0.137E+03   0.146E+03 0.159E+03 -.139E+03   0.647E+00 0.711E+01 0.193E+01
   0.286E+02 0.219E+03 0.126E+03   -.159E+02 -.221E+03 -.126E+03   -.127E+02 0.155E+01 0.615E+00
   -.220E+03 -.467E+02 -.245E+03   0.227E+03 0.396E+02 0.243E+03   -.776E+01 0.713E+01 0.201E+01
   0.295E+02 -.269E+03 -.163E+03   -.347E+02 0.266E+03 0.164E+03   0.518E+01 0.335E+01 -.667E+00
   0.231E+03 -.751E+02 0.265E+03   -.232E+03 0.766E+02 -.257E+03   0.132E+01 -.143E+01 -.819E+01
   -.243E+03 -.134E+03 0.184E+03   0.242E+03 0.134E+03 -.191E+03   0.102E+01 -.361E+00 0.653E+01
   0.155E+02 0.273E+03 0.259E+03   -.115E+02 -.279E+03 -.260E+03   -.402E+01 0.572E+01 0.128E+01
   -.238E+02 0.771E+02 -.274E+03   0.228E+02 -.792E+02 0.280E+03   0.949E+00 0.206E+01 -.613E+01
   -.292E+03 0.128E+03 -.224E+03   0.292E+03 -.132E+03 0.216E+03   0.460E+00 0.386E+01 0.783E+01
   0.282E+03 -.602E+02 0.288E+03   -.282E+03 0.648E+02 -.276E+03   -.332E+00 -.457E+01 -.120E+02
   0.349E+03 -.138E+03 0.149E+03   -.339E+03 0.136E+03 -.157E+03   -.108E+02 0.265E+01 0.787E+01
   -.302E+02 -.323E+03 -.213E+03   0.194E+02 0.324E+03 0.215E+03   0.108E+02 -.156E+01 -.220E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.170E+03   0.276E+01 -.778E+01 -.490E+01
   -.347E+01 -.311E+03 -.280E+03   0.374E+01 0.309E+03 0.268E+03   -.290E+00 0.258E+01 0.121E+02
   0.131E+03 0.652E+02 -.855E+02   -.133E+03 -.635E+02 0.915E+02   0.195E+01 -.177E+01 -.625E+01
   0.889E+02 0.941E+02 -.727E+02   -.861E+02 -.986E+02 0.695E+02   -.294E+01 0.483E+01 0.331E+01
   -.512E+02 -.162E+03 -.265E+02   0.563E+02 0.164E+03 0.227E+02   -.534E+01 -.201E+01 0.392E+01
   0.834E+02 -.123E+03 0.114E+03   -.871E+02 0.126E+03 -.110E+03   0.388E+01 -.311E+01 -.422E+01
   0.886E+02 -.841E+02 0.105E+03   -.892E+02 0.844E+02 -.111E+03   0.619E+00 -.295E+00 0.623E+01
   -.353E+02 0.257E+01 -.139E+03   0.360E+02 -.137E+01 0.145E+03   -.714E+00 -.123E+01 -.644E+01
   -.933E+02 0.129E+03 -.106E+03   0.891E+02 -.128E+03 0.101E+03   0.428E+01 -.135E+01 0.566E+01
   -.634E+02 0.941E+02 -.117E+03   0.628E+02 -.947E+02 0.116E+03   0.687E+00 0.596E+00 0.152E+01
   0.997E+02 0.120E+03 0.130E+03   -.998E+02 -.120E+03 -.125E+03   0.846E-01 0.161E+00 -.530E+01
   -.103E+03 -.689E+02 0.997E+02   0.998E+02 0.732E+02 -.977E+02   0.322E+01 -.446E+01 -.210E+01
   -.930E+02 -.247E+02 0.588E+02   0.938E+02 0.218E+02 -.581E+02   -.867E+00 0.308E+01 -.756E+00
   0.144E+03 0.542E+01 -.981E+02   -.138E+03 -.106E+02 0.965E+02   -.622E+01 0.546E+01 0.167E+01
   0.526E+02 -.814E+02 0.935E+02   -.506E+02 0.812E+02 -.998E+02   -.202E+01 0.211E+00 0.653E+01
   0.828E+02 0.999E+02 -.592E+02   -.810E+02 -.955E+02 0.612E+02   -.188E+01 -.461E+01 -.206E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.147E+01 -.247E+01
   -.219E+03 0.212E+03 -.102E+03   0.238E+03 -.228E+03 0.983E+02   -.187E+02 0.163E+02 0.358E+01
   0.120E+03 -.113E+03 -.298E+03   -.102E+03 0.125E+03 0.320E+03   -.185E+02 -.119E+02 -.222E+02
   -.644E+02 -.245E+03 0.352E+03   0.798E+02 0.251E+03 -.377E+03   -.155E+02 -.579E+01 0.252E+02
   0.257E+03 -.444E+01 0.355E+03   -.265E+03 0.228E+02 -.378E+03   0.838E+01 -.184E+02 0.236E+02
   0.165E+02 -.876E+02 -.279E+03   0.660E+01 0.100E+03 0.301E+03   -.232E+02 -.126E+02 -.219E+02
   -.846E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.277E+03   -.216E+02 0.188E+02 0.152E+02
   0.780E+02 -.164E+03 -.182E+03   -.482E+02 0.181E+03 0.187E+03   -.299E+02 -.179E+02 -.461E+01
   0.248E+03 -.229E+03 0.159E+03   -.267E+03 0.246E+03 -.161E+03   0.199E+02 -.172E+02 0.125E+01
   0.175E+03 -.178E+03 0.125E+03   -.189E+03 0.199E+03 -.123E+03   0.143E+02 -.210E+02 -.167E+01
   -.211E+03 -.821E+02 -.952E+02   0.220E+03 0.676E+02 0.112E+03   -.938E+01 0.145E+02 -.164E+02
   -.714E+02 -.118E+03 0.310E+03   0.930E+02 0.104E+03 -.332E+03   -.217E+02 0.138E+02 0.221E+02
   0.871E+02 0.644E+02 -.335E+03   -.106E+03 -.456E+02 0.358E+03   0.186E+02 -.188E+02 -.227E+02
   -.449E+02 0.113E+03 0.281E+03   0.202E+02 -.126E+03 -.298E+03   0.247E+02 0.127E+02 0.178E+02
   0.786E+02 0.141E+03 -.371E+03   -.985E+02 -.130E+03 0.400E+03   0.200E+02 -.112E+02 -.292E+02
   -.630E+02 0.578E+02 0.140E+03   0.422E+02 -.613E+02 -.145E+03   0.209E+02 0.344E+01 0.560E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.363E+03   0.171E+02 -.138E+02 -.236E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.421E+01 0.906E+01 0.249E+02
   -.145E+03 -.730E+02 -.231E+03   0.142E+03 0.716E+02 0.253E+03   0.290E+01 0.146E+01 -.216E+02
   -.590E+02 -.156E+03 -.147E+03   0.545E+02 0.159E+03 0.158E+03   0.448E+01 -.295E+01 -.111E+02
   0.344E+03 0.972E+02 0.159E+03   -.367E+03 -.126E+03 -.163E+03   0.233E+02 0.293E+02 0.399E+01
   -.738E+02 0.477E+03 0.371E+02   0.907E+02 -.505E+03 -.310E+02   -.169E+02 0.278E+02 -.610E+01
   -.341E+03 -.302E+03 0.736E+02   0.350E+03 0.323E+03 -.614E+02   -.918E+01 -.216E+02 -.122E+02
   0.343E+03 0.638E+02 0.123E+03   -.368E+03 -.882E+02 -.121E+03   0.254E+02 0.243E+02 -.185E+01
   -.169E+03 0.219E+03 0.166E+02   0.204E+03 -.233E+03 -.154E+02   -.352E+02 0.143E+02 -.110E+01
   0.389E+03 -.132E+03 -.842E+02   -.414E+03 0.121E+03 0.108E+03   0.252E+02 0.110E+02 -.242E+02
   -.699E+02 0.405E+03 -.816E+02   0.920E+02 -.424E+03 0.994E+02   -.221E+02 0.195E+02 -.179E+02
   0.729E+02 -.406E+03 0.664E+02   -.965E+02 0.420E+03 -.879E+02   0.237E+02 -.139E+02 0.215E+02
   -.296E+03 0.135E+03 -.685E+02   0.323E+03 -.125E+03 0.544E+02   -.270E+02 -.106E+02 0.142E+02
   0.209E+03 -.352E+03 -.567E+02   -.244E+03 0.367E+03 0.518E+02   0.351E+02 -.146E+02 0.489E+01
   0.618E+02 -.368E+03 0.600E+02   -.876E+02 0.386E+03 -.774E+02   0.258E+02 -.181E+02 0.175E+02
   -.346E+03 -.306E+03 -.244E+03   0.361E+03 0.325E+03 0.260E+03   -.148E+02 -.184E+02 -.161E+02
   -.376E+03 0.262E+02 -.423E+02   0.403E+03 -.660E+01 0.330E+02   -.276E+02 -.197E+02 0.939E+01
   0.368E+03 0.288E+03 0.309E+02   -.373E+03 -.315E+03 -.394E+02   0.439E+01 0.278E+02 0.860E+01
   0.828E+02 0.187E+03 0.135E+03   -.835E+02 -.192E+03 -.146E+03   0.675E+00 0.471E+01 0.102E+02
   0.444E+02 0.211E+03 0.137E+03   -.662E+02 -.204E+03 -.132E+03   0.218E+02 -.713E+01 -.452E+01
   -.944E+02 -.256E+03 -.251E+03   0.104E+03 0.265E+03 0.259E+03   -.968E+01 -.954E+01 -.833E+01
   -.752E+02 -.334E+03 -.379E+03   0.773E+02 0.350E+03 0.398E+03   -.207E+01 -.158E+02 -.185E+02
   0.201E+03 0.169E+03 -.310E+03   -.229E+03 -.152E+03 0.331E+03   0.283E+02 -.170E+02 -.212E+02
   -.968E+02 0.194E+03 0.378E+03   0.849E+02 -.203E+03 -.408E+03   0.119E+02 0.968E+01 0.302E+02
   -.663E+02 -.265E+03 0.410E+03   0.757E+02 0.265E+03 -.441E+03   -.944E+01 0.368E+00 0.311E+02
   0.653E+02 0.313E+03 -.310E+03   -.739E+02 -.315E+03 0.342E+03   0.871E+01 0.234E+01 -.315E+02
   0.499E+02 0.367E+03 0.263E+03   -.510E+02 -.386E+03 -.274E+03   0.112E+01 0.189E+02 0.112E+02
   0.174E+03 0.989E+02 -.279E+03   -.189E+03 -.109E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.929E+02 -.857E+02 0.327E+03   0.108E+03 0.639E+02 -.352E+03   -.155E+02 0.219E+02 0.249E+02
   -.350E+03 -.833E+02 0.433E+03   0.368E+03 0.840E+02 -.456E+03   -.182E+02 -.693E+00 0.234E+02
   -.249E+02 -.223E+03 -.330E+03   0.497E+02 0.229E+03 0.359E+03   -.248E+02 -.595E+01 -.294E+02
   0.866E+02 0.324E+03 0.431E+03   -.941E+02 -.339E+03 -.453E+03   0.753E+01 0.149E+02 0.227E+02
   0.161E+03 -.473E+02 0.320E+03   -.151E+03 0.699E+02 -.337E+03   -.985E+01 -.226E+02 0.171E+02
   -.356E+02 -.675E+02 -.413E+03   0.253E+02 0.480E+02 0.435E+03   0.104E+02 0.196E+02 -.219E+02
   0.246E+03 -.694E+02 0.258E+03   -.244E+03 0.958E+02 -.269E+03   -.206E+01 -.265E+02 0.111E+02
   0.559E+02 0.455E+02 0.311E+03   -.365E+02 -.262E+02 -.324E+03   -.195E+02 -.194E+02 0.133E+02
   -.839E+02 -.419E+02 -.337E+03   0.679E+02 0.232E+02 0.356E+03   0.160E+02 0.187E+02 -.183E+02
   -.239E+03 0.103E+03 -.281E+03   0.239E+03 -.129E+03 0.296E+03   0.733E+00 0.266E+02 -.151E+02
   0.334E+03 -.357E+03 0.127E+03   -.354E+03 0.374E+03 -.135E+03   0.209E+02 -.168E+02 0.805E+01
   0.198E+03 -.410E+03 0.717E+02   -.206E+03 0.432E+03 -.747E+02   0.802E+01 -.220E+02 0.301E+01
   0.814E+02 0.206E+03 -.179E+03   -.768E+02 -.210E+03 0.174E+03   -.456E+01 0.383E+01 0.477E+01
   -.128E+03 -.111E+03 -.191E+03   0.129E+03 0.112E+03 0.187E+03   -.130E+01 -.119E+01 0.383E+01
   0.107E+03 0.169E+03 -.541E+02   -.110E+03 -.163E+03 0.274E+02   0.382E+01 -.548E+01 0.268E+02
   0.293E+03 0.220E+03 -.107E+03   -.314E+03 -.235E+03 0.851E+02   0.213E+02 0.148E+02 0.223E+02
   -.301E+03 -.335E+02 -.676E+02   0.319E+03 0.416E+02 0.431E+02   -.172E+02 -.816E+01 0.246E+02
   -.336E+03 -.350E+02 -.325E+02   0.352E+03 0.481E+02 0.342E+01   -.157E+02 -.132E+02 0.291E+02
   0.129E+03 -.314E+03 -.287E+02   -.137E+03 0.331E+03 0.185E+01   0.740E+01 -.166E+02 0.271E+02
   0.319E+03 0.236E+02 0.397E+02   -.336E+03 -.353E+02 -.113E+02   0.172E+02 0.117E+02 -.285E+02
   0.595E+02 0.244E+03 0.593E+02   -.579E+02 -.254E+03 -.309E+02   -.163E+01 0.105E+02 -.284E+02
   0.291E+03 0.426E+02 0.216E+03   -.304E+03 -.499E+02 -.213E+03   0.132E+02 0.736E+01 -.296E+01
   0.292E+03 0.285E+02 0.844E+01   -.321E+03 -.379E+02 -.135E+02   0.298E+02 0.944E+01 0.507E+01
   -.309E+03 0.370E+03 -.992E+02   0.324E+03 -.389E+03 0.107E+03   -.151E+02 0.195E+02 -.772E+01
   -.180E+03 0.469E+03 -.525E+02   0.187E+03 -.492E+03 0.585E+02   -.700E+01 0.232E+02 -.607E+01
   -.190E+03 -.212E+03 0.818E+02   0.202E+03 0.214E+03 -.567E+02   -.123E+02 -.221E+01 -.252E+02
   -.246E+03 -.251E+03 0.607E+02   0.265E+03 0.265E+03 -.395E+02   -.198E+02 -.144E+02 -.212E+02
   0.291E+02 -.343E+02 -.903E+02   -.388E+02 0.241E+02 0.935E+02   0.982E+01 0.102E+02 -.326E+01
 -----------------------------------------------------------------------------------------------
   -.118E+02 0.528E+01 0.898E+01   -.412E-12 0.444E-12 -.867E-12   0.119E+02 -.516E+01 -.902E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61475      4.79337      9.61000         0.054316     -0.064487      0.108791
     -1.38425      5.15991      7.63356         0.007421     -0.005850      0.034278
     12.10328      2.86533      1.46649         0.001359      0.066652      0.033369
      3.09205      7.77695      7.84269        -0.026631     -0.006981      0.025216
      3.96796      3.91117      6.21906         0.042307      0.040080      0.017311
     -1.28015     10.43147     10.78752         0.004073     -0.005611     -0.027088
      8.39773      6.68220      3.10945        -0.020932     -0.027531      0.011895
      8.33028      1.43984      3.12286        -0.050714      0.055004      0.061940
      8.59742      9.02162     12.71232        -0.011274      0.034266      0.013775
     -3.77512     11.46163     12.60351        -0.033090     -0.070240     -0.060694
      5.53075      8.83720     12.51415         0.002369      0.027688     -0.040733
      8.48463      9.24756      1.65900        -0.055909     -0.009323     -0.007634
      1.60161      2.80379      1.54469         0.011661      0.045267      0.051637
     -1.38957      2.60754     12.49562         0.016327      0.007781     -0.010958
      9.81171      4.13648      3.23107        -0.039940     -0.033301     -0.101134
      5.35401      1.36528      2.97881         0.005890     -0.010724      0.009927
      1.63212      5.09134     10.94107        -0.102889     -0.045570      0.011155
      8.56443      1.24167      6.16254         0.028856      0.002872     -0.081597
     -1.35104     10.52053      7.72596         0.012211      0.033850     -0.014666
      5.43919      6.78828      3.14852        -0.000535      0.008427     -0.027723
      1.74798     10.58162     10.90877        -0.003114      0.055024      0.030816
     -2.70985      7.82932     10.70730         0.027745     -0.017755      0.033582
      8.48653      6.49584      6.30069        -0.030971      0.019829      0.005007
     -1.44510      5.05126     10.80100        -0.001103     -0.041838      0.015192
      5.48398      1.37805      6.22581         0.035448      0.062412     -0.046694
      5.48758      6.60961      6.36965        -0.002904     -0.028593     -0.030462
     -2.89470      7.75223      7.55716        -0.041100     -0.036264     -0.026369
      3.80463      4.07264      3.08722         0.027293      0.014074     -0.015005
      3.11702      7.80836     11.01809         0.002493      0.015859     -0.051803
     10.06849      4.00635      6.37622        -0.036135     -0.051955      0.019149
      2.93502      0.09715      1.80322         0.037151      0.015093     -0.013093
      1.60726      5.15003      7.68873        -0.001745      0.026818     -0.090204
      1.78356     10.42290      7.70197         0.067259      0.026880     -0.052044
      1.85793      2.58952     12.54363         0.010778     -0.025539     -0.001643
      5.24818      9.27038      1.49731        -0.012887      0.010882      0.027837
      4.21658     11.69558     12.28161        -0.012397      0.001153     -0.021041
     10.72229      0.25456      1.36507        -0.044178     -0.010013      0.005488
     11.96262      1.11548      1.42256         0.027123      0.012894      0.000867
     -1.29319      8.79855     10.60706         0.000776      0.049721      0.006517
     -0.03365      5.29125     11.31774        -0.038116      0.001247      0.024402
     -1.86172      6.60228      7.09718         0.015525      0.010870     -0.024396
      2.08109      6.57926      7.31320         0.023438      0.039126      0.005454
      6.90807      1.62375      6.70823        -0.017640     -0.005285      0.019031
      5.03282     10.46041     12.02638        -0.001502      0.013496     -0.012706
      6.68279      9.66505      1.63353         0.010654      0.007014     -0.003254
     -5.16427     10.45123     12.60779         0.008297      0.005780     -0.000773
      8.48754      3.01482      3.24336         0.037145      0.013041     -0.006507
      4.95428      5.14732      6.59470        -0.014994     -0.001310     -0.031503
      4.71366      2.98157      2.56434        -0.013997      0.028848      0.004428
      2.34922      9.01565     11.47932        -0.002879      0.005567      0.019572
      0.34614     10.17245      7.31550        -0.053227     -0.001337     -0.006108
      9.14838      5.02619      7.05209         0.009892      0.029361      0.031452
      0.33476      2.54001     12.40221        -0.033121     -0.007883     -0.022126
      2.12164      1.32096      2.25715        -0.018643     -0.023543      0.006801
      6.92716      6.50376      2.42408        -0.006661     -0.003690     -0.013078
     11.17474      3.27808      2.65455        -0.015815      0.014475      0.006547
     -2.40312     10.90871     11.79274         0.003448     -0.007751      0.009059
     -1.93650      3.67482     11.19918         0.010384      0.037668     -0.018938
     -2.22628      3.91817      7.05089         0.024354      0.000695     -0.001454
      4.56120      7.50696      7.24639         0.007997     -0.000126      0.029294
      4.88702      0.09484      6.74159        -0.016866     -0.061189      0.020540
      4.55230      7.79772     11.46382         0.029208     -0.015534      0.025655
      4.73632      8.28734      2.53488        -0.006461      0.032976     -0.048964
      4.24757      0.10167      2.60191         0.021289     -0.009442      0.018429
     -4.13446      7.59309      6.69634         0.021020     -0.003508     -0.002538
      2.38163      3.72936     11.63646        -0.001676      0.006722     -0.019252
      2.40160      4.02360      2.54381        -0.052422     -0.029810     -0.047302
      2.92717     11.74145     11.50152        -0.008533     -0.002117      0.015234
      8.82375      8.21994      2.98179        -0.015571      0.002881      0.022547
      2.40825     11.60557      7.00457        -0.020826     -0.049984      0.054604
      2.50012      4.14718      6.93886        -0.027506     -0.011956      0.068588
     -4.07513      8.28765     11.54314        -0.018316     -0.000696      0.000139
      9.51139      0.79550      2.05859         0.037967     -0.008117     -0.031741
     -0.07144      2.95548      1.64628        -0.014088     -0.015698     -0.003535
      0.17009     10.91022     11.32343        -0.036120     -0.006572      0.014776
     -2.36060      6.15037     11.21140        -0.041774      0.028371     -0.011926
      0.19143      4.97885      7.10891         0.024191     -0.008412      0.020179
      2.57747      9.14427      7.18581         0.004176     -0.012784      0.019594
      4.58890      2.56160      6.82979         0.026882     -0.024016      0.016635
      7.12960      8.44076     12.32989         0.019500     -0.012482     -0.019525
      4.35105     10.59017      1.85396         0.036006     -0.046954      0.009538
      2.47951      1.31284     12.05398        -0.018927      0.037267     -0.007440
      9.47627      5.64911      2.52632         0.002174     -0.006846     -0.008589
      6.84561      6.71172      6.99417         0.043929      0.015989     -0.004079
      6.94144      1.02578      2.45886         0.023776      0.003093     -0.002912
     -2.21358      9.06254      7.24922         0.042903      0.048472     -0.025457
      2.42752      6.53190     11.42709         0.006087      0.018782      0.022807
      4.35002      5.46011      2.89445        -0.007012     -0.023024     -0.003037
     11.70641      1.20444     12.18943        -0.000392     -0.016728      0.012067
     -4.53537     10.59223      2.01869         0.006597     -0.003432      0.010766
      9.59185      2.58971      6.63154        -0.016202     -0.018477     -0.015385
     11.67809      3.19868     14.09326         0.013511     -0.013433     -0.016555
     -1.52592     11.06780      9.30373         0.027187     -0.025950      0.014128
     -1.32126      5.04419      9.22251         0.019375      0.014536      0.090069
      3.11708      7.80970      9.43111        -0.001375     -0.025958     -0.033962
      5.36693      1.51299      4.73778         0.018193      0.016013      0.042198
      4.82044      8.86720      0.09773        -0.002298      0.019958     -0.017584
      3.27311      0.22938      0.33099         0.013397      0.007589     -0.036251
     10.33603      4.34666      4.94809         0.019892      0.010694     -0.023086
      5.31255      7.00537      4.93750         0.015608     -0.005393      0.084105
     -3.19760      7.49769      9.00267         0.003409      0.008541      0.011618
      1.64707      4.92990      9.16078        -0.004060     -0.015165      0.090764
      3.66127      3.85792      4.66153        -0.012946     -0.028987      0.024758
      3.70103     11.61481     13.81663         0.007685      0.003521     -0.038312
     -4.78135      8.46957      0.05373        -0.001020     -0.003824     -0.041778
      8.62048      0.73521      4.53929        -0.001485     -0.018788     -0.049582
      2.03607     10.49198      9.18318        -0.013827     -0.020008     -0.028213
      2.24173      2.93219     13.98098         0.016498     -0.020211      0.006901
      8.15655      6.29363      4.67835         0.010297     -0.007127      0.001997
 -----------------------------------------------------------------------------------
    total drift:                                0.159932      0.122997     -0.046841


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.77853777 eV

  energy  without entropy=    -1002.77853777  energy(sigma->0) =    -1002.77853777
 
 d Force = 0.8859812E-04[ 0.683E-04, 0.109E-03]  d Energy =-0.5005539E-05 0.936E-04
 d Force =-0.8831495E+00[-0.883E+00,-0.883E+00]  d Ewald  =-0.9749009E+00 0.918E-01


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


    POTLOK:  cpu time      2.2290: real time      2.2344


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


 stress matrix after NEB project (eV)
      0.27976     -0.10258     -0.02092
     -0.10317      0.02812      0.12617
     -0.02148      0.12669      0.29363
  FORCES: max atom, RMS     0.137638    0.050903
  FORCE total and by dimension    0.531448    0.108791
  Stress total and by dimension    0.468309    0.293629


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


    WAVPRE:  cpu time      0.0165: real time      0.0168
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44065.56 KBytes
  max/ min on nodes  :       1711.20        976.87

    ORTHCH:  cpu time      0.1582: real time      0.1586
    POTLOK:  cpu time      2.2117: real time      2.2169
    EDDIAG:  cpu time      0.4657: real time      0.4668
     LOOP+:  cpu time    126.6193: real time    126.9337


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.5336: real time      2.5396
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5403: real time      2.5463

 eigenvalue-minimisations  :  2910
 total energy-change (2. order) : 0.9125921E-02  (-0.3162904E+00)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681999 magnetization      -0.0695270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.29795167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77165704
  PAW double counting   =     84632.47573395   -92065.68291410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.12383178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.76941186 eV

  energy without entropy =    -1002.76941186  energy(sigma->0) =    -1002.76941186


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




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


    TRIAL :  cpu time      2.9656: real time      2.9725
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9668: real time      2.9740

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1099751E-01  (-0.1099751E-01)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681999 magnetization      -0.0695270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.29795167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77165704
  PAW double counting   =     84632.47573395   -92065.68291410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.13482929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78040937 eV

  energy without entropy =    -1002.78040937  energy(sigma->0) =    -1002.78040937


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




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


    TRIAL :  cpu time      3.3681: real time      3.3760
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.3691: real time      3.3773

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.9382973E-03  (-0.9382970E-03)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681999 magnetization      -0.0695270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.29795167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77165704
  PAW double counting   =     84632.47573395   -92065.68291410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.13576759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78134767 eV

  energy without entropy =    -1002.78134767  energy(sigma->0) =    -1002.78134767


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1463: real time      3.1537
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1474: real time      3.1551

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.6032485E-04  (-0.6032523E-04)
 number of electron     770.9999952 magnetization       1.0000001
 augmentation part      164.1681999 magnetization      -0.0695270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.29795167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77165704
  PAW double counting   =     84632.47573395   -92065.68291410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.13582791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78140799 eV

  energy without entropy =    -1002.78140799  energy(sigma->0) =    -1002.78140799


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2549: real time      3.2635
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      3.4028: real time      3.4120

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.1058078E-04  (-0.1058004E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1691752 magnetization      -0.0692051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.29795167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77165704
  PAW double counting   =     84632.47573395   -92065.68291410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.13583849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78141857 eV

  energy without entropy =    -1002.78141857  energy(sigma->0) =    -1002.78141857


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




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


    POTLOK:  cpu time      0.4986: real time      0.4998
    SETDIJ:  cpu time      1.7912: real time      1.7954
    TRIAL :  cpu time      1.7310: real time      1.7353
    CORREC:  cpu time      3.1162: real time      3.1238
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.2864: real time      7.3046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6093397E-03  (-0.1108091E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1666620 magnetization      -0.0693023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.38423610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89895009
  PAW double counting   =     84626.07936156   -92059.27668532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.18609415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78080923 eV

  energy without entropy =    -1002.78080923  energy(sigma->0) =    -1002.78080923


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4326
    SETDIJ:  cpu time      1.7830: real time      1.7872
    TRIAL :  cpu time      1.7293: real time      1.7336
    CORREC:  cpu time      3.0608: real time      3.0683
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1430: real time      7.1606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1206387E-03  (-0.5582470E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1673305 magnetization      -0.0696161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.89035293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.87723815
  PAW double counting   =     84625.60870957   -92058.57123640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.89318294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78092987 eV

  energy without entropy =    -1002.78092987  energy(sigma->0) =    -1002.78092987


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4324
    SETDIJ:  cpu time      1.8095: real time      1.8137
    TRIAL :  cpu time      1.8789: real time      1.8836
    CORREC:  cpu time      3.0889: real time      3.0965
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.3543: real time      7.3724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6235812E-03  (-0.1308229E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1661311 magnetization      -0.0695096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.76869859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83749541
  PAW double counting   =     84627.39829255   -92060.57293995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.76359756
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78155345 eV

  energy without entropy =    -1002.78155345  energy(sigma->0) =    -1002.78155345


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4651
    SETDIJ:  cpu time      1.8051: real time      1.8094
    TRIAL :  cpu time      1.7933: real time      1.7977
    CORREC:  cpu time      3.1136: real time      3.1212
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3237: real time      7.3419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283118E-03  (-0.1253741E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1645983 magnetization      -0.0691499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.62332005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82530602
  PAW double counting   =     84627.57608905   -92060.69941778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.94823370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78168176 eV

  energy without entropy =    -1002.78168176  energy(sigma->0) =    -1002.78168176


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5168: real time      0.5181
    SETDIJ:  cpu time      1.7785: real time      1.7827
    TRIAL :  cpu time      1.7698: real time      1.7743
    CORREC:  cpu time      3.0994: real time      3.1070
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3079: real time      7.3262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1240158E-03  (-0.1911677E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1625817 magnetization      -0.0691250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.70380479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82193982
  PAW double counting   =     84627.88214967   -92060.99038438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.87960079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78180578 eV

  energy without entropy =    -1002.78180578  energy(sigma->0) =    -1002.78180578


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.7835: real time      1.7877
    TRIAL :  cpu time      1.7276: real time      1.7319
    CORREC:  cpu time      3.0535: real time      3.0609
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1725: real time      7.1904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577948E-03  (-0.5292156E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1627047 magnetization      -0.0692750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.82918115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81757647
  PAW double counting   =     84628.07204239   -92061.14560735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.78468862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78196358 eV

  energy without entropy =    -1002.78196358  energy(sigma->0) =    -1002.78196358


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4303: real time      0.4313
    SETDIJ:  cpu time      1.7877: real time      1.7919
    TRIAL :  cpu time      1.7601: real time      1.7646
    CORREC:  cpu time      3.1370: real time      3.1447
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.2693: real time      7.2870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6627265E-04  (-0.4303927E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1645800 magnetization      -0.0695252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.88218761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81619472
  PAW double counting   =     84628.07737151   -92061.16546902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.71583414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78202985 eV

  energy without entropy =    -1002.78202985  energy(sigma->0) =    -1002.78202985


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4496
    SETDIJ:  cpu time      1.7877: real time      1.7920
    TRIAL :  cpu time      1.7900: real time      1.7945
    CORREC:  cpu time      3.1411: real time      3.1488
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3130: real time      7.3312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4758404E-04  (-0.5974409E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1694461 magnetization      -0.0699250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.91593565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81625509
  PAW double counting   =     84627.97359943   -92061.12516461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.61872638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78207743 eV

  energy without entropy =    -1002.78207743  energy(sigma->0) =    -1002.78207743


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




--------------------------------------- Iteration      6(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5026: real time      0.5038
    SETDIJ:  cpu time      1.8507: real time      1.8551
    TRIAL :  cpu time      1.7321: real time      1.7365
    CORREC:  cpu time      3.0851: real time      3.0927
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3133: real time      7.3315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5045766E-04  (-0.6234295E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1688093 magnetization      -0.0696955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.95562812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81661119
  PAW double counting   =     84627.64440182   -92060.93920073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.43620674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78212789 eV

  energy without entropy =    -1002.78212789  energy(sigma->0) =    -1002.78212789


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5097: real time      0.5109
    SETDIJ:  cpu time      1.7834: real time      1.7876
    TRIAL :  cpu time      1.7367: real time      1.7411
    CORREC:  cpu time      3.0529: real time      3.0603
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2206: real time      7.2385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5659985E-04  (-0.1236603E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1682650 magnetization      -0.0695392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.95616400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81712366
  PAW double counting   =     84627.64833501   -92060.91251979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46685406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78218449 eV

  energy without entropy =    -1002.78218449  energy(sigma->0) =    -1002.78218449


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




--------------------------------------- Iteration      6(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4309
    SETDIJ:  cpu time      1.8037: real time      1.8080
    TRIAL :  cpu time      1.7366: real time      1.7410
    CORREC:  cpu time      3.0915: real time      3.0991
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2003: real time      7.2181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9365263E-05  (-0.6321402E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678213 magnetization      -0.0694488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.96655462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81811450
  PAW double counting   =     84627.66109388   -92060.90030141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48244090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78219385 eV

  energy without entropy =    -1002.78219385  energy(sigma->0) =    -1002.78219385


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4524
    SETDIJ:  cpu time      1.7974: real time      1.8016
    TRIAL :  cpu time      1.8233: real time      1.8279
    CORREC:  cpu time      3.2053: real time      3.2131
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.4157: real time      7.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536181E-05  (-0.5613387E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1676718 magnetization      -0.0694758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.97557084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81913073
  PAW double counting   =     84627.67024015   -92060.88800178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.49588933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78219639 eV

  energy without entropy =    -1002.78219639  energy(sigma->0) =    -1002.78219639


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4434
    SETDIJ:  cpu time      1.8107: real time      1.8150
    TRIAL :  cpu time      1.8852: real time      1.8936
    CORREC:  cpu time      3.0515: real time      3.0597
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3285: real time      7.3511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5186870E-05  (-0.4278166E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1676092 magnetization      -0.0694831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.97823491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81979048
  PAW double counting   =     84627.67014402   -92060.87862069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50317517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78220158 eV

  energy without entropy =    -1002.78220158  energy(sigma->0) =    -1002.78220158


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4804
    SETDIJ:  cpu time      1.7741: real time      1.7787
    TRIAL :  cpu time      1.7397: real time      1.7444
    CORREC:  cpu time      3.0640: real time      3.0721
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.1984: real time      7.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3855253E-05  (-0.4418666E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1675257 magnetization      -0.0694844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.98568396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82059605
  PAW double counting   =     84627.67666867   -92060.88107764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50060324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78220543 eV

  energy without entropy =    -1002.78220543  energy(sigma->0) =    -1002.78220543


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4308
    SETDIJ:  cpu time      1.7877: real time      1.7923
    TRIAL :  cpu time      1.7272: real time      1.7319
    CORREC:  cpu time      3.0956: real time      3.1040
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.2095: real time      7.2290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4790432E-05  (-0.3707092E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1676039 magnetization      -0.0694836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.98303040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82106011
  PAW double counting   =     84627.67037595   -92060.86658173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51192885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78221022 eV

  energy without entropy =    -1002.78221022  energy(sigma->0) =    -1002.78221022


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.7902: real time      1.7948
    TRIAL :  cpu time      1.7588: real time      1.7638
    CORREC:  cpu time      3.3809: real time      3.3899
    CHARGE:  cpu time      0.1639: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.5495: real time      7.5730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3954512E-05  (-0.5597169E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1672516 magnetization      -0.0694864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.00387653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82237190
  PAW double counting   =     84627.69294117   -92060.89503764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48650777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78221418 eV

  energy without entropy =    -1002.78221418  energy(sigma->0) =    -1002.78221418


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4296: real time      0.4308
    SETDIJ:  cpu time      1.7869: real time      1.7915
    TRIAL :  cpu time      1.8581: real time      1.8630
    CORREC:  cpu time      3.0716: real time      3.0797
    CHARGE:  cpu time      0.1365: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2837: real time      7.3034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7072202E-05  (-0.8044073E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1676338 magnetization      -0.0694857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.94081242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82064428
  PAW double counting   =     84627.61125292   -92060.77554335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.58565737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78222125 eV

  energy without entropy =    -1002.78222125  energy(sigma->0) =    -1002.78222125


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4299: real time      0.4309
    SETDIJ:  cpu time      1.7704: real time      1.7750
    TRIAL :  cpu time      1.7703: real time      1.7752
    CORREC:  cpu time     12.3468: real time     12.3795
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time     16.4565: real time     16.5001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7377326E-05  (-0.8036713E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1666025 magnetization      -0.0694954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.01614274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82463733
  PAW double counting   =     84627.69337250   -92060.88872864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48326177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78222863 eV

  energy without entropy =    -1002.78222863  energy(sigma->0) =    -1002.78222863


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4430
    SETDIJ:  cpu time      1.7755: real time      1.7799
    TRIAL :  cpu time      1.7874: real time      1.7924
    CORREC:  cpu time      3.1428: real time      3.1510
    CHARGE:  cpu time      0.1600: real time      0.1604
    --------------------------------------------
      LOOP:  cpu time      7.3086: real time      7.3279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1054152E-04  (-0.2806468E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678022 magnetization      -0.0694898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.79675219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81757048
  PAW double counting   =     84627.40559364   -92060.48482637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.81169833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78221809 eV

  energy without entropy =    -1002.78221809  energy(sigma->0) =    -1002.78221809


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5001: real time      0.5015
    SETDIJ:  cpu time      1.8083: real time      1.8130
    TRIAL :  cpu time      1.7451: real time      1.7497
    CORREC:  cpu time      3.0743: real time      3.0826
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.2808: real time      7.3003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315642E-04  (-0.3570298E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678065 magnetization      -0.0694899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02379766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82653481
  PAW double counting   =     84627.67798923   -92060.87247270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47838961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78224124 eV

  energy without entropy =    -1002.78224124  energy(sigma->0) =    -1002.78224124


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5080: real time      0.5092
    SETDIJ:  cpu time      1.8018: real time      1.8064
    TRIAL :  cpu time      1.7246: real time      1.7294
    CORREC:  cpu time      3.0737: real time      3.0817
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2456: real time      7.2652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3608366E-05  (-0.5681298E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1671507 magnetization      -0.0694977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02381639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82662925
  PAW double counting   =     84627.67515880   -92060.86910828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47900293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78224485 eV

  energy without entropy =    -1002.78224485  energy(sigma->0) =    -1002.78224485


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4397
    SETDIJ:  cpu time      1.7975: real time      1.8021
    TRIAL :  cpu time      1.7192: real time      1.7241
    CORREC:  cpu time      3.1292: real time      3.1375
    CHARGE:  cpu time      0.1413: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.2267: real time      7.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3201567E-06  (-0.9581557E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678244 magnetization      -0.0694951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.89491158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82215427
  PAW double counting   =     84627.50366954   -92060.62836247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.67268899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78224453 eV

  energy without entropy =    -1002.78224453  energy(sigma->0) =    -1002.78224453


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4546
    SETDIJ:  cpu time      1.7795: real time      1.7839
    TRIAL :  cpu time      1.8276: real time      1.8326
    CORREC:  cpu time      3.3075: real time      3.3164
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.5057: real time      7.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7065493E-05  (-0.1788366E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678955 magnetization      -0.0694947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02238359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82717603
  PAW double counting   =     84627.65729680   -92060.84657804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48565749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78225160 eV

  energy without entropy =    -1002.78225160  energy(sigma->0) =    -1002.78225160


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.7958: real time      1.8004
    TRIAL :  cpu time      1.8038: real time      1.8087
    CORREC:  cpu time      2.6348: real time      2.6414
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.8041: real time      6.8220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696375E-05  ( 0.2043755E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1677119 magnetization      -0.0694936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03487639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82769489
  PAW double counting   =     84627.67123174   -92060.86657123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46762699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78225329 eV

  energy without entropy =    -1002.78225329  energy(sigma->0) =    -1002.78225329


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7848: real time      1.7893
    TRIAL :  cpu time      1.7683: real time      1.7732
    CORREC:  cpu time      2.5881: real time      2.5946
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.7122: real time      6.7298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2495610E-05  ( 0.4306209E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1677267 magnetization      -0.0694975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.99791211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82629737
  PAW double counting   =     84627.62367522   -92060.79976742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52244353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78225579 eV

  energy without entropy =    -1002.78225579  energy(sigma->0) =    -1002.78225579


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4336
    SETDIJ:  cpu time      1.7800: real time      1.7845
    TRIAL :  cpu time      1.7265: real time      1.7310
    CORREC:  cpu time      3.0655: real time      3.0736
    CHARGE:  cpu time      0.1645: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.1695: real time      7.1891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4958609E-05  (-0.1059818E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678903 magnetization      -0.0695001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63660.99586755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82634048
  PAW double counting   =     84627.61388448   -92060.78786032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52665253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78226075 eV

  energy without entropy =    -1002.78226075  energy(sigma->0) =    -1002.78226075


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4591
    SETDIJ:  cpu time      1.8153: real time      1.8200
    TRIAL :  cpu time      1.7816: real time      1.7866
    CORREC:  cpu time      3.3135: real time      3.3222
    CHARGE:  cpu time      0.1759: real time      0.1763
    --------------------------------------------
      LOOP:  cpu time      7.5455: real time      7.5657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5851471E-06  (-0.8959950E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679741 magnetization      -0.0695028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02669276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82755124
  PAW double counting   =     84627.65027793   -92060.83979120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48150123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78226133 eV

  energy without entropy =    -1002.78226133  energy(sigma->0) =    -1002.78226133


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4555
    SETDIJ:  cpu time      1.8027: real time      1.8072
    TRIAL :  cpu time      1.8032: real time      1.8082
    CORREC:  cpu time      2.6635: real time      2.6704
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.8623: real time      6.8806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8993957E-06  ( 0.6021986E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1678953 magnetization      -0.0695045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.04168913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82814401
  PAW double counting   =     84627.66612855   -92060.86296048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.45977987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78226223 eV

  energy without entropy =    -1002.78226223  energy(sigma->0) =    -1002.78226223


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8074: real time      1.8121
    TRIAL :  cpu time      1.7463: real time      1.7513
    CORREC:  cpu time      2.6547: real time      2.6616
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7897: real time      6.8077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2777044E-05  ( 0.1809714E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1677974 magnetization      -0.0695064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02463389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82748098
  PAW double counting   =     84627.64144663   -92060.82910524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48534818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78226501 eV

  energy without entropy =    -1002.78226501  energy(sigma->0) =    -1002.78226501


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4310: real time      0.4320
    SETDIJ:  cpu time      1.7822: real time      1.7868
    TRIAL :  cpu time      1.7267: real time      1.7314
    CORREC:  cpu time      3.0596: real time      3.0678
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.1390: real time      7.1580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5946495E-05  (-0.8413239E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679457 magnetization      -0.0695087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.00078008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82655170
  PAW double counting   =     84627.60428950   -92060.77887158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52135518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227095 eV

  energy without entropy =    -1002.78227095  energy(sigma->0) =    -1002.78227095


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4313: real time      0.4323
    SETDIJ:  cpu time      1.8277: real time      1.8324
    TRIAL :  cpu time      1.8748: real time      1.8799
    CORREC:  cpu time      3.1176: real time      3.1258
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.3933: real time      7.4129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3830064E-06  (-0.2437662E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679974 magnetization      -0.0695086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02818096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82761566
  PAW double counting   =     84627.63703067   -92060.82561657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48101482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227134 eV

  energy without entropy =    -1002.78227134  energy(sigma->0) =    -1002.78227134


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4951: real time      0.4965
    SETDIJ:  cpu time      1.9151: real time      1.9200
    TRIAL :  cpu time      1.7469: real time      1.7550
    CORREC:  cpu time      2.6739: real time      2.6806
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      6.9810: real time      7.0028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9733776E-07  ( 0.2167219E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679563 magnetization      -0.0695046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03717187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82795411
  PAW double counting   =     84627.64749678   -92060.84075126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46769389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227143 eV

  energy without entropy =    -1002.78227143  energy(sigma->0) =    -1002.78227143


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4471
    SETDIJ:  cpu time      1.8143: real time      1.8190
    TRIAL :  cpu time      1.7257: real time      1.7302
    CORREC:  cpu time      3.0914: real time      3.0995
    CHARGE:  cpu time      0.1418: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.2199: real time      7.2395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5679467E-06  (-0.5577424E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679777 magnetization      -0.0695057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02788084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82756158
  PAW double counting   =     84627.63553407   -92060.82423863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48114286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227200 eV

  energy without entropy =    -1002.78227200  energy(sigma->0) =    -1002.78227200


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7865: real time      1.7910
    TRIAL :  cpu time      1.8152: real time      1.8202
    CORREC:  cpu time      3.0603: real time      3.0683
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2594: real time      7.2784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1789886E-07  (-0.1250344E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680004 magnetization      -0.0695066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03140660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82769042
  PAW double counting   =     84627.63946805   -92060.83001635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47590218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227198 eV

  energy without entropy =    -1002.78227198  energy(sigma->0) =    -1002.78227198


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4312: real time      0.4322
    SETDIJ:  cpu time      1.7674: real time      1.7719
    TRIAL :  cpu time      1.7825: real time      1.7875
    CORREC:  cpu time      2.6254: real time      2.6320
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      6.7497: real time      6.7677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1293083E-06  ( 0.2208485E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1679949 magnetization      -0.0695062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03428804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82778050
  PAW double counting   =     84627.64224203   -92060.83439809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47150320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227211 eV

  energy without entropy =    -1002.78227211  energy(sigma->0) =    -1002.78227211


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




--------------------------------------- Iteration      6(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.8086: real time      1.8133
    TRIAL :  cpu time      1.8598: real time      1.8649
    CORREC:  cpu time      3.1137: real time      3.1218
    CHARGE:  cpu time      0.1454: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time      7.3679: real time      7.3872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3010209E-06  (-0.1146841E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680202 magnetization      -0.0695076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03192897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82766800
  PAW double counting   =     84627.63878669   -92060.82986703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47482580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227242 eV

  energy without entropy =    -1002.78227242  energy(sigma->0) =    -1002.78227242


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




--------------------------------------- Iteration      6(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5053: real time      0.5067
    SETDIJ:  cpu time      1.7768: real time      1.7811
    TRIAL :  cpu time      1.7528: real time      1.7575
    CORREC:  cpu time      2.6284: real time      2.6352
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.8044: real time      6.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114822E-06  ( 0.1291051E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680067 magnetization      -0.0695070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03537638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82778669
  PAW double counting   =     84627.64241238   -92060.83537679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46961311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227253 eV

  energy without entropy =    -1002.78227253  energy(sigma->0) =    -1002.78227253


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




--------------------------------------- Iteration      6(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4893: real time      0.4905
    SETDIJ:  cpu time      1.7730: real time      1.7776
    TRIAL :  cpu time      1.7250: real time      1.7298
    CORREC:  cpu time      3.0738: real time      3.0819
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1992: real time      7.2188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3450405E-06  (-0.6702705E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680263 magnetization      -0.0695081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03144752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82761589
  PAW double counting   =     84627.63710802   -92060.82819991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47524404
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227287 eV

  energy without entropy =    -1002.78227287  energy(sigma->0) =    -1002.78227287


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




--------------------------------------- Iteration      6(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7885: real time      1.7931
    TRIAL :  cpu time      1.7313: real time      1.7362
    CORREC:  cpu time      2.6539: real time      2.6608
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      6.7522: real time      6.7703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290471E-07  ( 0.2544044E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680296 magnetization      -0.0695084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03444471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82772550
  PAW double counting   =     84627.64045181   -92060.83314599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47075418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227289 eV

  energy without entropy =    -1002.78227289  energy(sigma->0) =    -1002.78227289


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




--------------------------------------- Iteration      6(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4571
    SETDIJ:  cpu time      1.7934: real time      1.7980
    TRIAL :  cpu time      1.8130: real time      1.8179
    CORREC:  cpu time      3.1838: real time      3.1922
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3856: real time      7.4052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377637E-06  (-0.1268745E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680440 magnetization      -0.0695092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03363503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82767937
  PAW double counting   =     84627.63893640   -92060.83135736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47179121
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227313 eV

  energy without entropy =    -1002.78227313  energy(sigma->0) =    -1002.78227313


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




--------------------------------------- Iteration      6(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4522
    SETDIJ:  cpu time      1.7694: real time      1.7738
    TRIAL :  cpu time      1.7781: real time      1.7831
    CORREC:  cpu time      2.5814: real time      2.5881
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.7178: real time      6.7360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1214212E-06  ( 0.4501369E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680640 magnetization      -0.0695105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03520013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82773060
  PAW double counting   =     84627.64046362   -92060.83380448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46935755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227325 eV

  energy without entropy =    -1002.78227325  energy(sigma->0) =    -1002.78227325


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




--------------------------------------- Iteration      6(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4366
    SETDIJ:  cpu time      1.7795: real time      1.7841
    TRIAL :  cpu time      1.7944: real time      1.7994
    CORREC:  cpu time     12.2819: real time     12.3147
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time     16.4326: real time     16.4766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5576876E-06  (-0.3295001E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680437 magnetization      -0.0695101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03565085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82772062
  PAW double counting   =     84627.63997289   -92060.83388810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46832306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227381 eV

  energy without entropy =    -1002.78227381  energy(sigma->0) =    -1002.78227381


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




--------------------------------------- Iteration      6(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.7916: real time      1.7962
    TRIAL :  cpu time      1.8219: real time      1.8270
    CORREC:  cpu time      3.1717: real time      3.1801
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3799: real time      7.4002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6064525E-05  (-0.8302392E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681484 magnetization      -0.0695148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.02202858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82711707
  PAW double counting   =     84627.62025341   -92060.80831077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48719356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78226775 eV

  energy without entropy =    -1002.78226775  energy(sigma->0) =    -1002.78226775


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




--------------------------------------- Iteration      6(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5034: real time      0.5046
    SETDIJ:  cpu time      1.7770: real time      1.7815
    TRIAL :  cpu time      1.7444: real time      1.7492
    CORREC:  cpu time      2.5870: real time      2.5934
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.7506: real time      6.7685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7908733E-05  ( 0.2252958E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680396 magnetization      -0.0695084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.04111517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82785890
  PAW double counting   =     84627.64314817   -92060.84105960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.45900264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227566 eV

  energy without entropy =    -1002.78227566  energy(sigma->0) =    -1002.78227566


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




--------------------------------------- Iteration      6(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4510
    SETDIJ:  cpu time      1.7877: real time      1.7923
    TRIAL :  cpu time      1.7280: real time      1.7330
    CORREC:  cpu time      3.1037: real time      3.1119
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2079: real time      7.2272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8397037E-06  (-0.2435438E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681220 magnetization      -0.0695126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.01799342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82691802
  PAW double counting   =     84627.61398174   -92060.80048766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.49258987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227650 eV

  energy without entropy =    -1002.78227650  energy(sigma->0) =    -1002.78227650


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




--------------------------------------- Iteration      6(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.7716: real time      1.7761
    TRIAL :  cpu time      1.7267: real time      1.7316
    CORREC:  cpu time      3.0639: real time      3.0721
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.1416: real time      7.1610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1041190E-06  (-0.5006108E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681513 magnetization      -0.0695140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03316655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82750919
  PAW double counting   =     84627.63202410   -92060.82631084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47022698
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227639 eV

  energy without entropy =    -1002.78227639  energy(sigma->0) =    -1002.78227639


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




--------------------------------------- Iteration      6(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.8129: real time      1.8175
    TRIAL :  cpu time      1.8152: real time      1.8203
    CORREC:  cpu time      2.7556: real time      2.7627
    EDDIAG:  cpu time      0.4685: real time      0.4696
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.4478: real time      7.4672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3277091E-07  ( 0.1952361E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681319 magnetization      -0.0695129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99958994
  Ewald energy   TEWEN  =     -6023.18853686
  -Hartree energ DENC   =    -63661.03818806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82769952
  PAW double counting   =     84627.63775709   -92060.83467255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46276705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78227636 eV

  energy without entropy =    -1002.78227636  energy(sigma->0) =    -1002.78227636


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


  average scaling for gradient   0.2011


 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 -86.7863       2 -54.9026       3 -51.8267       4 -55.2444       5 -55.2001
       6 -50.7462       7 -50.6355       8 -52.0899       9 -50.2705      10-103.7018
      11-105.2006      12-103.9191      13-104.8456      14-105.3946      15-103.9608
      16-105.2463      17-106.3313      18-105.7817      19-105.4300      20-105.5080
      21-105.3523      22-104.2989      23-105.5163      24 -85.3671      25 -85.5146
      26 -86.4128      27 -85.3126      28 -85.3707      29 -85.7343      30 -85.2948
      31 -83.7950      32 -87.3335      33 -85.5817      34 -84.4544      35 -85.3058
      36 -85.5280      37 -86.2975      38-126.0620      39-122.9751      40-125.6330
      41-126.6151      42-127.8865      43-125.5911      44-125.4525      45-124.9748
      46-122.3302      47-123.3801      48-127.4147      49-125.3479      50-125.6426
      51-125.5853      52-125.3907      53-124.9165      54-124.2485      55-123.0814
      56-123.3159      57-122.5678      58-125.4021      59-126.5732      60-127.3240
      61-125.4467      62-125.5758      63-125.3457      64-124.2580      65-125.3813
      66-125.1137      67-125.1460      68-125.4505      69-122.5415      70-125.5746
      71-127.8020      72-122.5170      73-126.2590      74-123.6581      75-123.1268
      76-125.0302      77-127.6601      78-126.8613      79-126.8078      80-122.8161
      81-126.9643      82-124.3200      83-122.5736      84-126.0123      85-123.6338
      86-125.4586      87-125.9130      88-125.4618      89-125.5245      90-124.0257
      91-125.5694      92-123.7036      93-123.1023      94-126.7909      95-127.1784
      96-125.4661      97-125.3535      98-123.9624      99-124.9458     100-126.1117
     101-125.0672     102-126.9882     103-126.7882     104-127.0945     105-122.3052
     106-123.9070     107-125.6486     108-124.7014     109-123.3251
 
 
 
 E-fermi :  -0.0946     XC(G=0):  -6.7209     alpha+bet : -6.1682

 Fermi energy:        -0.0946202078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1981      1.00000
      2    -141.1565      1.00000
      3    -140.8547      1.00000
      4    -138.0254      1.00000
      5    -137.7497      1.00000
      6    -136.6795      1.00000
      7    -136.5618      1.00000
      8    -136.2001      1.00000
      9    -114.0226      1.00000
     10    -107.1569      1.00000
     11    -106.6077      1.00000
     12    -106.3407      1.00000
     13    -106.3338      1.00000
     14    -106.2523      1.00000
     15    -106.2191      1.00000
     16    -106.1734      1.00000
     17    -106.0688      1.00000
     18    -106.0236      1.00000
     19    -105.6680      1.00000
     20    -105.1206      1.00000
     21    -104.7827      1.00000
     22    -104.7464      1.00000
     23    -104.5248      1.00000
     24     -95.4429      1.00000
     25     -95.4141      1.00000
     26     -95.4019      1.00000
     27     -95.3937      1.00000
     28     -95.3799      1.00000
     29     -95.3485      1.00000
     30     -95.1052      1.00000
     31     -95.0676      1.00000
     32     -95.0522      1.00000
     33     -92.3181      1.00000
     34     -92.2086      1.00000
     35     -92.1945      1.00000
     36     -92.0435      1.00000
     37     -91.9328      1.00000
     38     -91.9148      1.00000
     39     -90.9052      1.00000
     40     -90.8960      1.00000
     41     -90.8812      1.00000
     42     -90.8083      1.00000
     43     -90.7752      1.00000
     44     -90.7464      1.00000
     45     -90.4267      1.00000
     46     -90.4159      1.00000
     47     -90.4041      1.00000
     48     -69.9795      1.00000
     49     -69.9537      1.00000
     50     -69.9282      1.00000
     51     -66.9263      1.00000
     52     -66.8786      1.00000
     53     -66.8500      1.00000
     54     -66.3604      1.00000
     55     -66.3458      1.00000
     56     -66.3002      1.00000
     57     -66.1078      1.00000
     58     -66.0973      1.00000
     59     -66.0817      1.00000
     60     -66.0604      1.00000
     61     -66.0247      1.00000
     62     -66.0144      1.00000
     63     -66.0143      1.00000
     64     -65.9916      1.00000
     65     -65.9713      1.00000
     66     -65.9615      1.00000
     67     -65.9373      1.00000
     68     -65.9359      1.00000
     69     -65.9236      1.00000
     70     -65.9098      1.00000
     71     -65.8492      1.00000
     72     -65.8434      1.00000
     73     -65.7937      1.00000
     74     -65.7901      1.00000
     75     -65.7678      1.00000
     76     -65.7484      1.00000
     77     -65.6948      1.00000
     78     -65.4209      1.00000
     79     -65.3966      1.00000
     80     -65.3721      1.00000
     81     -64.9011      1.00000
     82     -64.8591      1.00000
     83     -64.7857      1.00000
     84     -64.5615      1.00000
     85     -64.5252      1.00000
     86     -64.5095      1.00000
     87     -64.4772      1.00000
     88     -64.4618      1.00000
     89     -64.4169      1.00000
     90     -64.2909      1.00000
     91     -64.2597      1.00000
     92     -64.2078      1.00000
     93     -26.6768      1.00000
     94     -25.8865      1.00000
     95     -25.8597      1.00000
     96     -25.3604      1.00000
     97     -25.1242      1.00000
     98     -25.0613      1.00000
     99     -25.0201      1.00000
    100     -24.8185      1.00000
    101     -24.7424      1.00000
    102     -24.7296      1.00000
    103     -24.5901      1.00000
    104     -24.5768      1.00000
    105     -24.4433      1.00000
    106     -24.1735      1.00000
    107     -23.9891      1.00000
    108     -23.9148      1.00000
    109     -23.7825      1.00000
    110     -23.4603      1.00000
    111     -23.2595      1.00000
    112     -23.2070      1.00000
    113     -23.1521      1.00000
    114     -23.1337      1.00000
    115     -23.0744      1.00000
    116     -23.0296      1.00000
    117     -23.0113      1.00000
    118     -22.9635      1.00000
    119     -22.8468      1.00000
    120     -22.8096      1.00000
    121     -22.7705      1.00000
    122     -22.6902      1.00000
    123     -22.5389      1.00000
    124     -22.4217      1.00000
    125     -22.3250      1.00000
    126     -22.2633      1.00000
    127     -22.2254      1.00000
    128     -22.1782      1.00000
    129     -22.1264      1.00000
    130     -22.1083      1.00000
    131     -22.1022      1.00000
    132     -22.0845      1.00000
    133     -22.0452      1.00000
    134     -22.0001      1.00000
    135     -21.9749      1.00000
    136     -21.9404      1.00000
    137     -21.9034      1.00000
    138     -21.7963      1.00000
    139     -21.7601      1.00000
    140     -21.7255      1.00000
    141     -21.5331      1.00000
    142     -21.3375      1.00000
    143     -21.1609      1.00000
    144     -20.8559      1.00000
    145     -20.8068      1.00000
    146     -20.7575      1.00000
    147     -20.6701      1.00000
    148     -20.6140      1.00000
    149     -20.3942      1.00000
    150     -20.3279      1.00000
    151     -19.9661      1.00000
    152     -19.8965      1.00000
    153     -19.8782      1.00000
    154     -19.7859      1.00000
    155     -19.5347      1.00000
    156     -19.3201      1.00000
    157     -19.2734      1.00000
    158     -19.1072      1.00000
    159     -18.9845      1.00000
    160     -18.8789      1.00000
    161     -18.8221      1.00000
    162     -18.7890      1.00000
    163     -18.5828      1.00000
    164     -18.4077      1.00000
    165     -15.1644      1.00000
    166     -14.3594      1.00000
    167     -14.1130      1.00000
    168     -13.9152      1.00000
    169     -13.4047      1.00000
    170     -12.9207      1.00000
    171     -12.8031      1.00000
    172     -12.6381      1.00000
    173     -12.4504      1.00000
    174     -12.3208      1.00000
    175     -12.1305      1.00000
    176     -11.9804      1.00000
    177     -11.6406      1.00000
    178     -11.6319      1.00000
    179     -11.4826      1.00000
    180     -11.3650      1.00000
    181     -10.9984      1.00000
    182     -10.8307      1.00000
    183     -10.7180      1.00000
    184     -10.6684      1.00000
    185     -10.4931      1.00000
    186     -10.4268      1.00000
    187     -10.3521      1.00000
    188     -10.2517      1.00000
    189     -10.1345      1.00000
    190     -10.0984      1.00000
    191     -10.0094      1.00000
    192      -9.8732      1.00000
    193      -9.7859      1.00000
    194      -9.6739      1.00000
    195      -9.5840      1.00000
    196      -9.5005      1.00000
    197      -9.3918      1.00000
    198      -9.3389      1.00000
    199      -9.2717      1.00000
    200      -9.1334      1.00000
    201      -9.0440      1.00000
    202      -9.0138      1.00000
    203      -8.9954      1.00000
    204      -8.9216      1.00000
    205      -8.9115      1.00000
    206      -8.8822      1.00000
    207      -8.8465      1.00000
    208      -8.7886      1.00000
    209      -8.6905      1.00000
    210      -8.6364      1.00000
    211      -8.5622      1.00000
    212      -8.5465      1.00000
    213      -8.5202      1.00000
    214      -8.3727      1.00000
    215      -8.3579      1.00000
    216      -8.2984      1.00000
    217      -8.1131      1.00000
    218      -8.0491      1.00000
    219      -7.9550      1.00000
    220      -7.8769      1.00000
    221      -7.8511      1.00000
    222      -7.7731      1.00000
    223      -7.7218      1.00000
    224      -7.6822      1.00000
    225      -7.6609      1.00000
    226      -7.5964      1.00000
    227      -7.5627      1.00000
    228      -7.5230      1.00000
    229      -7.4627      1.00000
    230      -7.4228      1.00000
    231      -7.4117      1.00000
    232      -7.3451      1.00000
    233      -7.3388      1.00000
    234      -7.2864      1.00000
    235      -7.1763      1.00000
    236      -7.0993      1.00000
    237      -6.9962      1.00000
    238      -6.8811      1.00000
    239      -6.8581      1.00000
    240      -6.8179      1.00000
    241      -6.7384      1.00000
    242      -6.6976      1.00000
    243      -6.6335      1.00000
    244      -6.5880      1.00000
    245      -6.5407      1.00000
    246      -6.5064      1.00000
    247      -6.4726      1.00000
    248      -6.4048      1.00000
    249      -6.3830      1.00000
    250      -6.3634      1.00000
    251      -6.2790      1.00000
    252      -6.2544      1.00000
    253      -6.2318      1.00000
    254      -6.1952      1.00000
    255      -6.1573      1.00000
    256      -6.1357      1.00000
    257      -6.1031      1.00000
    258      -6.0798      1.00000
    259      -6.0264      1.00000
    260      -6.0071      1.00000
    261      -5.9932      1.00000
    262      -5.9668      1.00000
    263      -5.9408      1.00000
    264      -5.9260      1.00000
    265      -5.8900      1.00000
    266      -5.8673      1.00000
    267      -5.8419      1.00000
    268      -5.8301      1.00000
    269      -5.7919      1.00000
    270      -5.7726      1.00000
    271      -5.7535      1.00000
    272      -5.7121      1.00000
    273      -5.6825      1.00000
    274      -5.6577      1.00000
    275      -5.6375      1.00000
    276      -5.6002      1.00000
    277      -5.5920      1.00000
    278      -5.5729      1.00000
    279      -5.5386      1.00000
    280      -5.5129      1.00000
    281      -5.4809      1.00000
    282      -5.4512      1.00000
    283      -5.4343      1.00000
    284      -5.4118      1.00000
    285      -5.3869      1.00000
    286      -5.3713      1.00000
    287      -5.3609      1.00000
    288      -5.3401      1.00000
    289      -5.3256      1.00000
    290      -5.2808      1.00000
    291      -5.2699      1.00000
    292      -5.2377      1.00000
    293      -5.1785      1.00000
    294      -5.1385      1.00000
    295      -5.1232      1.00000
    296      -5.0934      1.00000
    297      -5.0450      1.00000
    298      -4.9951      1.00000
    299      -4.9792      1.00000
    300      -4.9185      1.00000
    301      -4.8568      1.00000
    302      -4.8404      1.00000
    303      -4.8063      1.00000
    304      -4.7187      1.00000
    305      -4.7055      1.00000
    306      -4.6624      1.00000
    307      -4.6364      1.00000
    308      -4.5396      1.00000
    309      -4.5181      1.00000
    310      -4.5042      1.00000
    311      -4.4534      1.00000
    312      -4.4242      1.00000
    313      -4.3858      1.00000
    314      -4.3717      1.00000
    315      -4.3471      1.00000
    316      -4.3056      1.00000
    317      -4.2857      1.00000
    318      -4.2549      1.00000
    319      -4.2435      1.00000
    320      -4.1834      1.00000
    321      -4.1548      1.00000
    322      -4.1208      1.00000
    323      -4.0844      1.00000
    324      -4.0624      1.00000
    325      -4.0401      1.00000
    326      -3.9752      1.00000
    327      -3.9340      1.00000
    328      -3.9280      1.00000
    329      -3.8950      1.00000
    330      -3.8785      1.00000
    331      -3.8580      1.00000
    332      -3.8300      1.00000
    333      -3.8263      1.00000
    334      -3.8091      1.00000
    335      -3.7621      1.00000
    336      -3.7342      1.00000
    337      -3.7042      1.00000
    338      -3.6936      1.00000
    339      -3.6419      1.00000
    340      -3.6341      1.00000
    341      -3.6049      1.00000
    342      -3.5778      1.00000
    343      -3.5040      1.00000
    344      -3.4798      1.00000
    345      -3.4182      1.00000
    346      -3.3513      1.00000
    347      -3.3210      1.00000
    348      -3.2795      1.00000
    349      -3.2313      1.00000
    350      -3.1578      1.00000
    351      -3.1507      1.00000
    352      -3.0870      1.00000
    353      -3.0814      1.00000
    354      -2.9975      1.00000
    355      -2.9218      1.00000
    356      -2.9024      1.00000
    357      -2.8653      1.00000
    358      -2.7998      1.00000
    359      -2.7775      1.00000
    360      -2.7617      1.00000
    361      -2.7085      1.00000
    362      -2.6817      1.00000
    363      -2.5655      1.00000
    364      -2.4956      1.00000
    365      -2.4752      1.00000
    366      -2.4308      1.00000
    367      -2.3792      1.00000
    368      -2.3380      1.00000
    369      -2.3068      1.00000
    370      -2.2130      1.00000
    371      -2.1396      1.00000
    372      -1.8770      1.00000
    373      -1.8029      1.00000
    374      -1.7866      1.00000
    375      -1.6439      1.00000
    376      -1.6251      1.00000
    377      -1.4859      1.00000
    378      -1.4428      1.00000
    379      -1.3025      1.00000
    380      -1.0367      1.00000
    381      -0.8039      1.00000
    382      -0.7776      1.00000
    383      -0.7478      1.00000
    384      -0.7434      1.00000
    385      -0.7299      1.00000
    386      -0.4531      1.00000
    387       3.1395      0.00000
    388       3.7169      0.00000
    389       3.8340      0.00000
    390       3.9246      0.00000
    391       4.3052      0.00000
    392       4.5296      0.00000
    393       4.6322      0.00000
    394       4.7778      0.00000
    395       4.8458      0.00000
    396       4.9024      0.00000
    397       4.9432      0.00000
    398       5.0468      0.00000
    399       5.1930      0.00000
    400       5.2324      0.00000
    401       5.4549      0.00000
    402       5.4916      0.00000
    403       5.4959      0.00000
    404       5.5607      0.00000
    405       5.6649      0.00000
    406       5.7103      0.00000
    407       5.7580      0.00000
    408       5.7705      0.00000
    409       5.9126      0.00000
    410       5.9583      0.00000
    411       5.9639      0.00000
    412       6.0086      0.00000
    413       6.0405      0.00000
    414       6.0972      0.00000
    415       6.1221      0.00000
    416       6.1920      0.00000
    417       6.2093      0.00000
    418       6.2757      0.00000
    419       6.3193      0.00000
    420       6.3749      0.00000
    421       6.4076      0.00000
    422       6.4606      0.00000
    423       6.5014      0.00000
    424       6.5335      0.00000
    425       6.5848      0.00000
    426       6.6145      0.00000
    427       6.6879      0.00000
    428       6.7066      0.00000
    429       6.7774      0.00000
    430       6.8307      0.00000
    431       6.8893      0.00000
    432       6.9364      0.00000
    433       6.9518      0.00000
    434       6.9919      0.00000
    435       6.9971      0.00000
    436       7.0875      0.00000
    437       7.1015      0.00000
    438       7.1552      0.00000
    439       7.1889      0.00000
    440       7.2471      0.00000
    441       7.2723      0.00000
    442       7.2881      0.00000
    443       7.3438      0.00000
    444       7.3693      0.00000
    445       7.3916      0.00000
    446       7.4334      0.00000
    447       7.4344      0.00000
    448       7.4715      0.00000
    449       7.4910      0.00000
    450       7.5257      0.00000
    451       7.5460      0.00000
    452       7.5755      0.00000
    453       7.5838      0.00000
    454       7.6208      0.00000
    455       7.6626      0.00000
    456       7.7038      0.00000
    457       7.7510      0.00000
    458       7.7648      0.00000
    459       7.7750      0.00000
    460       7.8057      0.00000
    461       7.8303      0.00000
    462       7.8687      0.00000
    463       7.8948      0.00000
    464       7.9252      0.00000
    465       7.9483      0.00000
    466       7.9933      0.00000
    467       8.0107      0.00000
    468       8.0301      0.00000
    469       8.0950      0.00000
    470       8.1266      0.00000
    471       8.1543      0.00000
    472       8.1631      0.00000
    473       8.2120      0.00000
    474       8.2249      0.00000
    475       8.2377      0.00000
    476       8.2822      0.00000
    477       8.3090      0.00000
    478       8.3429      0.00000
    479       8.3633      0.00000
    480       8.4005      0.00000
    481       8.4210      0.00000
    482       8.4417      0.00000
    483       8.4835      0.00000
    484       8.5375      0.00000
    485       8.5867      0.00000
    486       8.6208      0.00000
    487       8.6347      0.00000
    488       8.6839      0.00000
    489       8.7016      0.00000
    490       8.7376      0.00000
    491       8.7538      0.00000
    492       8.7684      0.00000
    493       8.7992      0.00000
    494       8.8694      0.00000
    495       8.8936      0.00000
    496       8.9089      0.00000
    497       8.9503      0.00000
    498       8.9991      0.00000
    499       9.0122      0.00000
    500       9.0875      0.00000
    501       9.0999      0.00000
    502       9.1283      0.00000
    503       9.1449      0.00000
    504       9.1842      0.00000
    505       9.2108      0.00000
    506       9.2446      0.00000
    507       9.2658      0.00000
    508       9.2929      0.00000
    509       9.3504      0.00000
    510       9.4363      0.00000
    511       9.4581      0.00000
    512       9.4655      0.00000
    513       9.4848      0.00000
    514       9.5052      0.00000
    515       9.5164      0.00000
    516       9.6012      0.00000
    517       9.6307      0.00000
    518       9.6688      0.00000
    519       9.7434      0.00000
    520       9.7803      0.00000
 Fermi energy:        -0.0946202078

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1982      1.00000
      2    -141.1563      1.00000
      3    -140.8547      1.00000
      4    -138.0254      1.00000
      5    -137.7497      1.00000
      6    -136.6796      1.00000
      7    -136.5618      1.00000
      8    -136.2001      1.00000
      9    -114.1077      1.00000
     10    -107.1569      1.00000
     11    -106.6077      1.00000
     12    -106.3407      1.00000
     13    -106.3338      1.00000
     14    -106.2523      1.00000
     15    -106.2191      1.00000
     16    -106.1733      1.00000
     17    -106.0688      1.00000
     18    -106.0236      1.00000
     19    -105.6680      1.00000
     20    -105.1206      1.00000
     21    -104.7827      1.00000
     22    -104.7464      1.00000
     23    -104.5248      1.00000
     24     -95.4430      1.00000
     25     -95.4142      1.00000
     26     -95.4020      1.00000
     27     -95.3938      1.00000
     28     -95.3803      1.00000
     29     -95.3486      1.00000
     30     -95.1052      1.00000
     31     -95.0676      1.00000
     32     -95.0522      1.00000
     33     -92.3181      1.00000
     34     -92.2086      1.00000
     35     -92.1945      1.00000
     36     -92.0435      1.00000
     37     -91.9328      1.00000
     38     -91.9147      1.00000
     39     -90.9051      1.00000
     40     -90.8960      1.00000
     41     -90.8812      1.00000
     42     -90.8083      1.00000
     43     -90.7752      1.00000
     44     -90.7464      1.00000
     45     -90.4267      1.00000
     46     -90.4159      1.00000
     47     -90.4041      1.00000
     48     -70.0250      1.00000
     49     -70.0177      1.00000
     50     -70.0032      1.00000
     51     -66.9263      1.00000
     52     -66.8784      1.00000
     53     -66.8499      1.00000
     54     -66.3604      1.00000
     55     -66.3458      1.00000
     56     -66.3002      1.00000
     57     -66.1077      1.00000
     58     -66.0973      1.00000
     59     -66.0817      1.00000
     60     -66.0603      1.00000
     61     -66.0247      1.00000
     62     -66.0144      1.00000
     63     -66.0143      1.00000
     64     -65.9916      1.00000
     65     -65.9713      1.00000
     66     -65.9615      1.00000
     67     -65.9373      1.00000
     68     -65.9359      1.00000
     69     -65.9236      1.00000
     70     -65.9098      1.00000
     71     -65.8492      1.00000
     72     -65.8434      1.00000
     73     -65.7937      1.00000
     74     -65.7901      1.00000
     75     -65.7678      1.00000
     76     -65.7484      1.00000
     77     -65.6947      1.00000
     78     -65.4209      1.00000
     79     -65.3966      1.00000
     80     -65.3721      1.00000
     81     -64.9011      1.00000
     82     -64.8591      1.00000
     83     -64.7857      1.00000
     84     -64.5615      1.00000
     85     -64.5252      1.00000
     86     -64.5095      1.00000
     87     -64.4772      1.00000
     88     -64.4618      1.00000
     89     -64.4169      1.00000
     90     -64.2910      1.00000
     91     -64.2597      1.00000
     92     -64.2078      1.00000
     93     -26.6698      1.00000
     94     -25.8864      1.00000
     95     -25.8508      1.00000
     96     -25.3541      1.00000
     97     -25.1222      1.00000
     98     -25.0588      1.00000
     99     -25.0179      1.00000
    100     -24.8184      1.00000
    101     -24.7413      1.00000
    102     -24.7291      1.00000
    103     -24.5901      1.00000
    104     -24.5715      1.00000
    105     -24.4394      1.00000
    106     -24.1735      1.00000
    107     -23.9746      1.00000
    108     -23.8934      1.00000
    109     -23.7752      1.00000
    110     -23.4523      1.00000
    111     -23.2523      1.00000
    112     -23.2063      1.00000
    113     -23.1514      1.00000
    114     -23.1331      1.00000
    115     -23.0713      1.00000
    116     -23.0266      1.00000
    117     -23.0111      1.00000
    118     -22.9634      1.00000
    119     -22.8453      1.00000
    120     -22.8081      1.00000
    121     -22.7698      1.00000
    122     -22.6901      1.00000
    123     -22.5306      1.00000
    124     -22.4187      1.00000
    125     -22.3250      1.00000
    126     -22.2623      1.00000
    127     -22.2251      1.00000
    128     -22.1776      1.00000
    129     -22.1263      1.00000
    130     -22.1075      1.00000
    131     -22.1015      1.00000
    132     -22.0844      1.00000
    133     -22.0450      1.00000
    134     -22.0001      1.00000
    135     -21.9748      1.00000
    136     -21.9403      1.00000
    137     -21.9032      1.00000
    138     -21.7963      1.00000
    139     -21.7600      1.00000
    140     -21.7254      1.00000
    141     -21.5235      1.00000
    142     -21.3363      1.00000
    143     -21.1605      1.00000
    144     -20.8559      1.00000
    145     -20.8068      1.00000
    146     -20.7574      1.00000
    147     -20.6700      1.00000
    148     -20.6140      1.00000
    149     -20.3941      1.00000
    150     -20.3279      1.00000
    151     -19.9660      1.00000
    152     -19.8965      1.00000
    153     -19.8781      1.00000
    154     -19.7859      1.00000
    155     -19.5347      1.00000
    156     -19.3200      1.00000
    157     -19.2734      1.00000
    158     -19.1071      1.00000
    159     -18.9844      1.00000
    160     -18.8790      1.00000
    161     -18.8221      1.00000
    162     -18.7890      1.00000
    163     -18.5828      1.00000
    164     -18.4077      1.00000
    165     -15.1601      1.00000
    166     -14.3593      1.00000
    167     -14.1089      1.00000
    168     -13.9105      1.00000
    169     -13.4019      1.00000
    170     -12.9162      1.00000
    171     -12.8029      1.00000
    172     -12.6358      1.00000
    173     -12.4481      1.00000
    174     -12.3199      1.00000
    175     -12.1301      1.00000
    176     -11.9774      1.00000
    177     -11.6331      1.00000
    178     -11.6249      1.00000
    179     -11.4812      1.00000
    180     -11.3619      1.00000
    181     -10.9929      1.00000
    182     -10.8288      1.00000
    183     -10.7159      1.00000
    184     -10.6638      1.00000
    185     -10.4914      1.00000
    186     -10.4254      1.00000
    187     -10.3508      1.00000
    188     -10.2491      1.00000
    189     -10.1332      1.00000
    190     -10.0974      1.00000
    191     -10.0084      1.00000
    192      -9.8714      1.00000
    193      -9.7843      1.00000
    194      -9.6729      1.00000
    195      -9.5826      1.00000
    196      -9.4999      1.00000
    197      -9.3899      1.00000
    198      -9.3374      1.00000
    199      -9.2702      1.00000
    200      -9.1309      1.00000
    201      -9.0424      1.00000
    202      -9.0115      1.00000
    203      -8.9937      1.00000
    204      -8.9186      1.00000
    205      -8.9105      1.00000
    206      -8.8793      1.00000
    207      -8.8437      1.00000
    208      -8.7877      1.00000
    209      -8.6898      1.00000
    210      -8.6335      1.00000
    211      -8.5609      1.00000
    212      -8.5456      1.00000
    213      -8.5180      1.00000
    214      -8.3691      1.00000
    215      -8.3553      1.00000
    216      -8.2937      1.00000
    217      -8.1026      1.00000
    218      -8.0429      1.00000
    219      -7.9538      1.00000
    220      -7.8750      1.00000
    221      -7.8493      1.00000
    222      -7.7539      1.00000
    223      -7.7158      1.00000
    224      -7.6775      1.00000
    225      -7.6555      1.00000
    226      -7.5922      1.00000
    227      -7.5592      1.00000
    228      -7.5199      1.00000
    229      -7.4574      1.00000
    230      -7.4152      1.00000
    231      -7.4101      1.00000
    232      -7.3442      1.00000
    233      -7.3372      1.00000
    234      -7.2857      1.00000
    235      -7.1675      1.00000
    236      -7.0970      1.00000
    237      -6.9917      1.00000
    238      -6.8789      1.00000
    239      -6.8562      1.00000
    240      -6.8133      1.00000
    241      -6.7353      1.00000
    242      -6.6949      1.00000
    243      -6.6319      1.00000
    244      -6.5851      1.00000
    245      -6.5385      1.00000
    246      -6.5044      1.00000
    247      -6.4701      1.00000
    248      -6.4029      1.00000
    249      -6.3764      1.00000
    250      -6.3616      1.00000
    251      -6.2775      1.00000
    252      -6.2506      1.00000
    253      -6.2303      1.00000
    254      -6.1948      1.00000
    255      -6.1522      1.00000
    256      -6.1338      1.00000
    257      -6.1001      1.00000
    258      -6.0754      1.00000
    259      -6.0249      1.00000
    260      -6.0045      1.00000
    261      -5.9903      1.00000
    262      -5.9649      1.00000
    263      -5.9366      1.00000
    264      -5.9207      1.00000
    265      -5.8709      1.00000
    266      -5.8631      1.00000
    267      -5.8408      1.00000
    268      -5.8264      1.00000
    269      -5.7888      1.00000
    270      -5.7717      1.00000
    271      -5.7519      1.00000
    272      -5.7067      1.00000
    273      -5.6797      1.00000
    274      -5.6546      1.00000
    275      -5.6255      1.00000
    276      -5.5996      1.00000
    277      -5.5878      1.00000
    278      -5.5719      1.00000
    279      -5.5374      1.00000
    280      -5.5116      1.00000
    281      -5.4788      1.00000
    282      -5.4502      1.00000
    283      -5.4334      1.00000
    284      -5.4097      1.00000
    285      -5.3850      1.00000
    286      -5.3695      1.00000
    287      -5.3598      1.00000
    288      -5.3383      1.00000
    289      -5.3243      1.00000
    290      -5.2789      1.00000
    291      -5.2676      1.00000
    292      -5.2368      1.00000
    293      -5.1760      1.00000
    294      -5.1373      1.00000
    295      -5.1183      1.00000
    296      -5.0884      1.00000
    297      -5.0411      1.00000
    298      -4.9947      1.00000
    299      -4.9765      1.00000
    300      -4.9157      1.00000
    301      -4.8534      1.00000
    302      -4.8397      1.00000
    303      -4.7994      1.00000
    304      -4.7155      1.00000
    305      -4.6991      1.00000
    306      -4.6614      1.00000
    307      -4.6333      1.00000
    308      -4.5388      1.00000
    309      -4.5165      1.00000
    310      -4.5016      1.00000
    311      -4.4521      1.00000
    312      -4.4221      1.00000
    313      -4.3844      1.00000
    314      -4.3705      1.00000
    315      -4.3460      1.00000
    316      -4.3042      1.00000
    317      -4.2847      1.00000
    318      -4.2547      1.00000
    319      -4.2426      1.00000
    320      -4.1826      1.00000
    321      -4.1520      1.00000
    322      -4.1201      1.00000
    323      -4.0824      1.00000
    324      -4.0614      1.00000
    325      -4.0395      1.00000
    326      -3.9747      1.00000
    327      -3.9338      1.00000
    328      -3.9267      1.00000
    329      -3.8946      1.00000
    330      -3.8779      1.00000
    331      -3.8573      1.00000
    332      -3.8295      1.00000
    333      -3.8260      1.00000
    334      -3.8088      1.00000
    335      -3.7617      1.00000
    336      -3.7337      1.00000
    337      -3.7038      1.00000
    338      -3.6934      1.00000
    339      -3.6404      1.00000
    340      -3.6334      1.00000
    341      -3.6048      1.00000
    342      -3.5775      1.00000
    343      -3.5038      1.00000
    344      -3.4792      1.00000
    345      -3.4179      1.00000
    346      -3.3496      1.00000
    347      -3.3205      1.00000
    348      -3.2777      1.00000
    349      -3.2296      1.00000
    350      -3.1577      1.00000
    351      -3.1473      1.00000
    352      -3.0866      1.00000
    353      -3.0804      1.00000
    354      -2.9968      1.00000
    355      -2.9216      1.00000
    356      -2.9023      1.00000
    357      -2.8652      1.00000
    358      -2.7997      1.00000
    359      -2.7773      1.00000
    360      -2.7616      1.00000
    361      -2.7083      1.00000
    362      -2.6816      1.00000
    363      -2.5655      1.00000
    364      -2.4956      1.00000
    365      -2.4752      1.00000
    366      -2.4306      1.00000
    367      -2.3792      1.00000
    368      -2.3380      1.00000
    369      -2.3067      1.00000
    370      -2.2130      1.00000
    371      -2.1396      1.00000
    372      -1.8769      1.00000
    373      -1.8028      1.00000
    374      -1.7864      1.00000
    375      -1.6439      1.00000
    376      -1.6251      1.00000
    377      -1.4859      1.00000
    378      -1.4428      1.00000
    379      -1.3024      1.00000
    380      -1.0367      1.00000
    381      -0.6278      1.00000
    382      -0.6048      1.00000
    383      -0.5776      1.00000
    384      -0.5592      1.00000
    385      -0.5530      1.00000
    386       0.9232      0.00000
    387       3.2288      0.00000
    388       4.0070      0.00000
    389       4.0980      0.00000
    390       4.2540      0.00000
    391       4.4452      0.00000
    392       4.6732      0.00000
    393       4.8446      0.00000
    394       4.8607      0.00000
    395       4.9421      0.00000
    396       5.0027      0.00000
    397       5.0590      0.00000
    398       5.1371      0.00000
    399       5.2248      0.00000
    400       5.2599      0.00000
    401       5.4750      0.00000
    402       5.5061      0.00000
    403       5.5192      0.00000
    404       5.5712      0.00000
    405       5.6880      0.00000
    406       5.7227      0.00000
    407       5.8080      0.00000
    408       5.8473      0.00000
    409       5.9470      0.00000
    410       5.9652      0.00000
    411       5.9981      0.00000
    412       6.0344      0.00000
    413       6.0914      0.00000
    414       6.1185      0.00000
    415       6.1343      0.00000
    416       6.2188      0.00000
    417       6.2288      0.00000
    418       6.2948      0.00000
    419       6.3517      0.00000
    420       6.3969      0.00000
    421       6.4284      0.00000
    422       6.4838      0.00000
    423       6.5108      0.00000
    424       6.5588      0.00000
    425       6.6231      0.00000
    426       6.6249      0.00000
    427       6.7010      0.00000
    428       6.7377      0.00000
    429       6.8051      0.00000
    430       6.8540      0.00000
    431       6.8987      0.00000
    432       6.9484      0.00000
    433       6.9657      0.00000
    434       6.9984      0.00000
    435       7.0034      0.00000
    436       7.0953      0.00000
    437       7.1223      0.00000
    438       7.1690      0.00000
    439       7.2055      0.00000
    440       7.2565      0.00000
    441       7.2965      0.00000
    442       7.3010      0.00000
    443       7.3494      0.00000
    444       7.3835      0.00000
    445       7.4018      0.00000
    446       7.4366      0.00000
    447       7.4476      0.00000
    448       7.4770      0.00000
    449       7.5007      0.00000
    450       7.5319      0.00000
    451       7.5571      0.00000
    452       7.5826      0.00000
    453       7.5938      0.00000
    454       7.6295      0.00000
    455       7.6720      0.00000
    456       7.7124      0.00000
    457       7.7615      0.00000
    458       7.7725      0.00000
    459       7.7832      0.00000
    460       7.8148      0.00000
    461       7.8359      0.00000
    462       7.8804      0.00000
    463       7.9031      0.00000
    464       7.9339      0.00000
    465       7.9586      0.00000
    466       8.0065      0.00000
    467       8.0269      0.00000
    468       8.0395      0.00000
    469       8.1024      0.00000
    470       8.1319      0.00000
    471       8.1634      0.00000
    472       8.1746      0.00000
    473       8.2233      0.00000
    474       8.2379      0.00000
    475       8.2499      0.00000
    476       8.2918      0.00000
    477       8.3206      0.00000
    478       8.3556      0.00000
    479       8.3713      0.00000
    480       8.4062      0.00000
    481       8.4328      0.00000
    482       8.4512      0.00000
    483       8.4905      0.00000
    484       8.5434      0.00000
    485       8.5959      0.00000
    486       8.6303      0.00000
    487       8.6608      0.00000
    488       8.6983      0.00000
    489       8.7079      0.00000
    490       8.7508      0.00000
    491       8.7675      0.00000
    492       8.7762      0.00000
    493       8.8096      0.00000
    494       8.8762      0.00000
    495       8.9050      0.00000
    496       8.9188      0.00000
    497       8.9618      0.00000
    498       9.0071      0.00000
    499       9.0171      0.00000
    500       9.0987      0.00000
    501       9.1087      0.00000
    502       9.1437      0.00000
    503       9.1598      0.00000
    504       9.1906      0.00000
    505       9.2146      0.00000
    506       9.2586      0.00000
    507       9.2770      0.00000
    508       9.3098      0.00000
    509       9.3620      0.00000
    510       9.4476      0.00000
    511       9.4686      0.00000
    512       9.4763      0.00000
    513       9.4953      0.00000
    514       9.5220      0.00000
    515       9.5264      0.00000
    516       9.6120      0.00000
    517       9.6457      0.00000
    518       9.6768      0.00000
    519       9.7678      0.00000
    520       9.7955      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
-80.074  16.046 -16.332  -0.003   0.002   0.021  -0.002   0.001
 16.046   3.727  -6.565  -0.001   0.002  -0.001  -0.002   0.003
-16.332  -6.565  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.261   0.001   0.024 -63.877   0.000
  0.002   0.002  -0.003   0.001 -73.275  -0.010   0.000 -63.889
  0.021  -0.001   0.002   0.024  -0.010 -73.280   0.020  -0.008
 -0.002  -0.002  -0.002 -63.877   0.000   0.020 -55.750   0.000
  0.001   0.003   0.002   0.000 -63.889  -0.008   0.000 -55.760
  0.017  -0.000   0.005   0.020  -0.008 -63.893   0.017  -0.007
  0.008   0.004  -0.022   8.638   0.002   0.016   5.063   0.002
 -0.014  -0.006   0.033   0.002   8.631  -0.010   0.002   5.058
 -0.001  -0.007   0.028   0.016  -0.010   8.630   0.014  -0.009
  0.026  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.004   0.001   0.000  -0.002   0.001
 -0.003   0.001  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.004   0.000   0.011
 -0.010   0.002  -0.002  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.003   0.003   0.000  -0.004   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.005  -0.001  -0.014   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.007
 -0.007   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.050 -16.371  -0.004   0.006   0.022  -0.004   0.005
 16.050   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.371  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.005
 -0.004  -0.001  -0.004 -73.320   0.000   0.006 -63.932   0.000
  0.006   0.001   0.007   0.000 -73.329  -0.001   0.000 -63.940
  0.022  -0.001   0.007   0.006  -0.001 -73.331   0.006  -0.001
 -0.004  -0.001  -0.004 -63.932   0.000   0.006 -55.794   0.000
  0.005   0.001   0.005   0.000 -63.940  -0.001   0.000 -55.802
  0.019  -0.000   0.006   0.006  -0.001 -63.942   0.007  -0.002
  0.003   0.004  -0.005   8.522   0.002  -0.017   4.977   0.002
 -0.004  -0.005   0.005   0.002   8.525   0.009   0.002   4.981
  0.003  -0.007   0.013  -0.017   0.009   8.525  -0.018   0.009
  0.006   0.009  -0.013   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.001   0.001   0.001   0.001   0.001   0.001
 -0.002  -0.001   0.001  -0.000  -0.003  -0.005  -0.000  -0.003
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.000   0.001  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.005   0.003   0.006  -0.000  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.002   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.001   0.001  -0.000
  0.003   0.002  -0.002   0.001  -0.001  -0.000   0.000  -0.000
  0.001   0.002  -0.002  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.003   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.053  -0.001  -0.065   0.100   0.072   0.070  -0.107  -0.078  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.065   0.000   1.976  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.052   0.015   0.006
 -0.001   0.100  -0.000  -0.007   1.998  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.064
 -0.000   0.072  -0.000  -0.005  -0.000   1.994   0.006   0.000  -0.018  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.019
 -0.000   0.070  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.045  -0.056  -0.016  -0.007
  0.001  -0.107   0.000   0.007  -0.021   0.000  -0.008   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.029  -0.069
  0.000  -0.078  -0.000   0.006   0.000  -0.018  -0.007  -0.000   0.049   0.000   0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.041   0.005  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.018   0.006  -0.056   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.027  -0.002  -0.016  -0.029   0.002   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.013   0.000   0.006   0.064   0.019  -0.007  -0.069  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.027  -0.015   0.018  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.020  -0.001  -0.058   0.093   0.048   0.063  -0.101  -0.052  -0.002   0.003   0.002   0.056  -0.001  -0.005  -0.032
 -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  -0.058   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.093  -0.000  -0.006   0.008   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.013   0.016
 -0.000   0.048   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.063  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.031  -0.007  -0.003
  0.000  -0.101   0.000   0.006  -0.013  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.017
  0.000  -0.052   0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001   0.000   0.029  -0.010   0.001  -0.031   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.005   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.016   0.015  -0.003  -0.017  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.007  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0065: real time      0.0065
    FORNL :  cpu time      0.2547: real time      0.2555
    STRESS:  cpu time      2.7456: real time      2.7526
    FORCOR:  cpu time      0.4000: real time      0.4012
    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  1003.99959  1003.99959  1003.99959
  Ewald     321.54866 -2155.74741 -4189.33417  -687.96755   192.79326 -2088.66293
  Hartree 23231.40862 21072.03555 19357.58805  -708.84889   229.24612 -2065.02068
  E(xc)   -4579.42417 -4579.40165 -4578.33088    -0.53038     0.32362    -0.29709
  Local  -38944.03586-34306.93489-30563.08620  1402.55395  -426.13340  4155.60993
  n-local   441.44341   428.17356   416.13112     7.72115    -4.53647     2.59538
  augment  3753.10100  3753.45402  3755.40831    -1.22020     0.72329    -0.87012
  Kinetic 14771.91291 14784.38548 14797.54123   -11.77247     7.69676    -3.30590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04584    -0.03576    -0.08294    -0.06440     0.11317     0.04860
  in kB      -0.03221    -0.02513    -0.05829    -0.04525     0.07953     0.03415
  external pressure =       -0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.92
      direct lattice vectors                 reciprocal lattice vectors
    13.703887404  0.196413968  0.071357915     0.072380942  0.041237395  0.000001647
    -6.681288455 11.727175438 -0.130903518    -0.001216469  0.084587752  0.000786764
     0.073652313 -0.129838545 14.073269901    -0.000378320  0.000577707  0.071064001

  length of vectors
    13.705480669 13.497532919 14.074061547     0.083303803  0.084600157  0.071067357


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.888E+03 0.482E+03 -.641E+03   0.886E+03 -.480E+03 0.638E+03   0.170E+01 -.214E+01 0.322E+01
   -.444E+02 0.266E+03 0.235E+03   0.376E+02 -.264E+03 -.233E+03   0.674E+01 -.125E+01 -.206E+01
   -.542E+02 -.242E+03 -.185E+03   0.536E+02 0.254E+03 0.187E+03   0.642E+00 -.118E+02 -.190E+01
   -.122E+03 -.298E+03 0.258E+03   0.123E+03 0.303E+03 -.258E+03   -.520E+00 -.437E+01 -.579E+00
   0.242E+03 0.235E+03 -.130E+02   -.238E+03 -.237E+03 0.795E+01   -.371E+01 0.235E+01 0.505E+01
   -.384E+02 -.288E+03 -.231E+03   0.360E+02 0.288E+03 0.233E+03   0.254E+01 -.146E+00 -.147E+01
   -.281E+03 -.146E+03 0.213E+03   0.284E+03 0.147E+03 -.215E+03   -.233E+01 -.148E+01 0.180E+01
   -.173E+02 0.366E+03 0.283E+03   0.715E+01 -.358E+03 -.275E+03   0.102E+02 -.838E+01 -.851E+01
   -.346E+01 0.304E+03 0.192E+03   0.473E+01 -.302E+03 -.191E+03   -.128E+01 -.182E+01 -.159E+01
   -.148E+03 -.167E+03 0.137E+03   0.147E+03 0.160E+03 -.139E+03   0.729E+00 0.714E+01 0.190E+01
   0.282E+02 0.219E+03 0.126E+03   -.155E+02 -.221E+03 -.127E+03   -.127E+02 0.156E+01 0.625E+00
   -.219E+03 -.466E+02 -.246E+03   0.227E+03 0.395E+02 0.244E+03   -.774E+01 0.714E+01 0.198E+01
   0.297E+02 -.270E+03 -.163E+03   -.349E+02 0.267E+03 0.164E+03   0.517E+01 0.330E+01 -.705E+00
   0.230E+03 -.748E+02 0.265E+03   -.232E+03 0.762E+02 -.257E+03   0.130E+01 -.140E+01 -.820E+01
   -.243E+03 -.134E+03 0.185E+03   0.242E+03 0.135E+03 -.191E+03   0.105E+01 -.347E+00 0.656E+01
   0.160E+02 0.273E+03 0.258E+03   -.120E+02 -.279E+03 -.259E+03   -.396E+01 0.574E+01 0.127E+01
   -.238E+02 0.758E+02 -.273E+03   0.228E+02 -.779E+02 0.280E+03   0.944E+00 0.214E+01 -.608E+01
   -.292E+03 0.129E+03 -.224E+03   0.292E+03 -.133E+03 0.216E+03   0.433E+00 0.385E+01 0.785E+01
   0.282E+03 -.603E+02 0.287E+03   -.282E+03 0.649E+02 -.275E+03   -.358E+00 -.454E+01 -.119E+02
   0.350E+03 -.139E+03 0.148E+03   -.339E+03 0.136E+03 -.156E+03   -.108E+02 0.266E+01 0.793E+01
   -.297E+02 -.322E+03 -.212E+03   0.189E+02 0.324E+03 0.215E+03   0.108E+02 -.158E+01 -.224E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.171E+03   0.275E+01 -.775E+01 -.488E+01
   -.314E+01 -.311E+03 -.280E+03   0.341E+01 0.308E+03 0.268E+03   -.301E+00 0.255E+01 0.121E+02
   0.131E+03 0.648E+02 -.854E+02   -.133E+03 -.631E+02 0.914E+02   0.194E+01 -.168E+01 -.624E+01
   0.888E+02 0.941E+02 -.732E+02   -.860E+02 -.987E+02 0.701E+02   -.298E+01 0.471E+01 0.338E+01
   -.513E+02 -.162E+03 -.275E+02   0.564E+02 0.164E+03 0.237E+02   -.529E+01 -.203E+01 0.403E+01
   0.834E+02 -.123E+03 0.114E+03   -.872E+02 0.126E+03 -.110E+03   0.390E+01 -.306E+01 -.420E+01
   0.886E+02 -.841E+02 0.104E+03   -.892E+02 0.844E+02 -.110E+03   0.540E+00 -.313E+00 0.623E+01
   -.354E+02 0.266E+01 -.138E+03   0.361E+02 -.148E+01 0.144E+03   -.691E+00 -.126E+01 -.645E+01
   -.934E+02 0.129E+03 -.106E+03   0.893E+02 -.128E+03 0.100E+03   0.430E+01 -.132E+01 0.565E+01
   -.631E+02 0.939E+02 -.118E+03   0.625E+02 -.945E+02 0.116E+03   0.666E+00 0.598E+00 0.153E+01
   0.992E+02 0.120E+03 0.129E+03   -.993E+02 -.120E+03 -.124E+03   0.105E+00 0.211E+00 -.517E+01
   -.103E+03 -.685E+02 0.994E+02   0.995E+02 0.728E+02 -.974E+02   0.312E+01 -.454E+01 -.207E+01
   -.929E+02 -.247E+02 0.591E+02   0.938E+02 0.217E+02 -.583E+02   -.895E+00 0.312E+01 -.769E+00
   0.144E+03 0.545E+01 -.981E+02   -.138E+03 -.107E+02 0.965E+02   -.615E+01 0.546E+01 0.164E+01
   0.526E+02 -.812E+02 0.935E+02   -.506E+02 0.810E+02 -.997E+02   -.202E+01 0.192E+00 0.655E+01
   0.825E+02 0.100E+03 -.592E+02   -.808E+02 -.955E+02 0.611E+02   -.178E+01 -.466E+01 -.208E+01
   -.141E+03 0.228E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.151E+01 -.247E+01
   -.219E+03 0.212E+03 -.102E+03   0.238E+03 -.228E+03 0.980E+02   -.187E+02 0.163E+02 0.363E+01
   0.120E+03 -.114E+03 -.298E+03   -.102E+03 0.126E+03 0.321E+03   -.185E+02 -.119E+02 -.223E+02
   -.647E+02 -.245E+03 0.353E+03   0.801E+02 0.251E+03 -.378E+03   -.155E+02 -.581E+01 0.253E+02
   0.257E+03 -.367E+01 0.355E+03   -.265E+03 0.220E+02 -.378E+03   0.840E+01 -.184E+02 0.236E+02
   0.160E+02 -.876E+02 -.279E+03   0.718E+01 0.100E+03 0.301E+03   -.232E+02 -.125E+02 -.220E+02
   -.847E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.781E+02 -.164E+03 -.182E+03   -.484E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.458E+01
   0.248E+03 -.229E+03 0.160E+03   -.268E+03 0.246E+03 -.161E+03   0.199E+02 -.173E+02 0.130E+01
   0.175E+03 -.178E+03 0.125E+03   -.190E+03 0.199E+03 -.123E+03   0.142E+02 -.210E+02 -.172E+01
   -.211E+03 -.830E+02 -.958E+02   0.220E+03 0.686E+02 0.112E+03   -.927E+01 0.145E+02 -.162E+02
   -.715E+02 -.117E+03 0.310E+03   0.930E+02 0.104E+03 -.332E+03   -.216E+02 0.139E+02 0.221E+02
   0.873E+02 0.641E+02 -.334E+03   -.106E+03 -.454E+02 0.357E+03   0.186E+02 -.188E+02 -.227E+02
   -.458E+02 0.113E+03 0.280E+03   0.212E+02 -.126E+03 -.298E+03   0.248E+02 0.127E+02 0.177E+02
   0.786E+02 0.141E+03 -.371E+03   -.983E+02 -.130E+03 0.400E+03   0.199E+02 -.113E+02 -.292E+02
   -.635E+02 0.580E+02 0.140E+03   0.427E+02 -.614E+02 -.145E+03   0.208E+02 0.340E+01 0.559E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.362E+03   0.172E+02 -.138E+02 -.235E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.421E+01 0.901E+01 0.250E+02
   -.145E+03 -.728E+02 -.232E+03   0.142E+03 0.712E+02 0.253E+03   0.289E+01 0.155E+01 -.217E+02
   -.584E+02 -.156E+03 -.148E+03   0.539E+02 0.159E+03 0.159E+03   0.442E+01 -.296E+01 -.111E+02
   0.344E+03 0.976E+02 0.159E+03   -.367E+03 -.127E+03 -.163E+03   0.234E+02 0.293E+02 0.400E+01
   -.738E+02 0.477E+03 0.374E+02   0.906E+02 -.505E+03 -.313E+02   -.169E+02 0.277E+02 -.607E+01
   -.341E+03 -.301E+03 0.724E+02   0.350E+03 0.323E+03 -.601E+02   -.927E+01 -.216E+02 -.123E+02
   0.343E+03 0.628E+02 0.124E+03   -.368E+03 -.871E+02 -.122E+03   0.255E+02 0.244E+02 -.180E+01
   -.169E+03 0.219E+03 0.167E+02   0.204E+03 -.234E+03 -.154E+02   -.352E+02 0.143E+02 -.123E+01
   0.389E+03 -.131E+03 -.846E+02   -.414E+03 0.120E+03 0.109E+03   0.252E+02 0.109E+02 -.242E+02
   -.703E+02 0.405E+03 -.814E+02   0.924E+02 -.424E+03 0.990E+02   -.222E+02 0.196E+02 -.177E+02
   0.728E+02 -.406E+03 0.667E+02   -.965E+02 0.419E+03 -.882E+02   0.237E+02 -.139E+02 0.216E+02
   -.296E+03 0.135E+03 -.688E+02   0.323E+03 -.125E+03 0.547E+02   -.270E+02 -.107E+02 0.142E+02
   0.208E+03 -.353E+03 -.575E+02   -.243E+03 0.367E+03 0.527E+02   0.351E+02 -.146E+02 0.482E+01
   0.621E+02 -.368E+03 0.603E+02   -.879E+02 0.386E+03 -.777E+02   0.258E+02 -.181E+02 0.174E+02
   -.346E+03 -.306E+03 -.244E+03   0.360E+03 0.325E+03 0.260E+03   -.148E+02 -.185E+02 -.161E+02
   -.375E+03 0.253E+02 -.421E+02   0.403E+03 -.567E+01 0.328E+02   -.276E+02 -.197E+02 0.933E+01
   0.367E+03 0.288E+03 0.306E+02   -.371E+03 -.316E+03 -.390E+02   0.432E+01 0.280E+02 0.841E+01
   0.827E+02 0.187E+03 0.136E+03   -.834E+02 -.192E+03 -.146E+03   0.725E+00 0.476E+01 0.102E+02
   0.448E+02 0.211E+03 0.136E+03   -.665E+02 -.204E+03 -.131E+03   0.218E+02 -.713E+01 -.462E+01
   -.942E+02 -.255E+03 -.251E+03   0.104E+03 0.264E+03 0.259E+03   -.972E+01 -.936E+01 -.832E+01
   -.752E+02 -.334E+03 -.379E+03   0.772E+02 0.350E+03 0.397E+03   -.201E+01 -.157E+02 -.185E+02
   0.201E+03 0.170E+03 -.310E+03   -.230E+03 -.153E+03 0.331E+03   0.284E+02 -.170E+02 -.212E+02
   -.968E+02 0.194E+03 0.378E+03   0.849E+02 -.204E+03 -.408E+03   0.120E+02 0.968E+01 0.302E+02
   -.665E+02 -.265E+03 0.410E+03   0.759E+02 0.265E+03 -.441E+03   -.945E+01 0.342E+00 0.310E+02
   0.656E+02 0.312E+03 -.310E+03   -.743E+02 -.315E+03 0.342E+03   0.878E+01 0.236E+01 -.315E+02
   0.501E+02 0.367E+03 0.263E+03   -.512E+02 -.386E+03 -.274E+03   0.107E+01 0.190E+02 0.113E+02
   0.174E+03 0.982E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.930E+02 -.855E+02 0.327E+03   0.109E+03 0.636E+02 -.352E+03   -.156E+02 0.220E+02 0.249E+02
   -.350E+03 -.838E+02 0.433E+03   0.368E+03 0.846E+02 -.456E+03   -.183E+02 -.791E+00 0.234E+02
   -.239E+02 -.224E+03 -.330E+03   0.487E+02 0.230E+03 0.359E+03   -.248E+02 -.611E+01 -.294E+02
   0.875E+02 0.324E+03 0.431E+03   -.951E+02 -.339E+03 -.454E+03   0.755E+01 0.149E+02 0.228E+02
   0.161E+03 -.465E+02 0.320E+03   -.151E+03 0.691E+02 -.337E+03   -.993E+01 -.226E+02 0.171E+02
   -.355E+02 -.669E+02 -.413E+03   0.251E+02 0.474E+02 0.434E+03   0.104E+02 0.196E+02 -.220E+02
   0.246E+03 -.697E+02 0.258E+03   -.244E+03 0.962E+02 -.269E+03   -.200E+01 -.266E+02 0.111E+02
   0.560E+02 0.453E+02 0.311E+03   -.365E+02 -.260E+02 -.324E+03   -.195E+02 -.193E+02 0.133E+02
   -.843E+02 -.417E+02 -.337E+03   0.683E+02 0.229E+02 0.355E+03   0.160E+02 0.188E+02 -.182E+02
   -.239E+03 0.102E+03 -.281E+03   0.238E+03 -.129E+03 0.296E+03   0.823E+00 0.265E+02 -.151E+02
   0.334E+03 -.357E+03 0.127E+03   -.355E+03 0.374E+03 -.135E+03   0.210E+02 -.167E+02 0.810E+01
   0.197E+03 -.410E+03 0.725E+02   -.205E+03 0.432E+03 -.755E+02   0.796E+01 -.219E+02 0.303E+01
   0.811E+02 0.206E+03 -.178E+03   -.765E+02 -.210E+03 0.174E+03   -.461E+01 0.381E+01 0.474E+01
   -.128E+03 -.111E+03 -.190E+03   0.129E+03 0.112E+03 0.187E+03   -.135E+01 -.109E+01 0.386E+01
   0.107E+03 0.168E+03 -.540E+02   -.110E+03 -.163E+03 0.273E+02   0.381E+01 -.548E+01 0.268E+02
   0.293E+03 0.220E+03 -.107E+03   -.314E+03 -.235E+03 0.848E+02   0.213E+02 0.147E+02 0.223E+02
   -.302E+03 -.338E+02 -.674E+02   0.319E+03 0.420E+02 0.429E+02   -.173E+02 -.822E+01 0.245E+02
   -.336E+03 -.349E+02 -.324E+02   0.352E+03 0.481E+02 0.333E+01   -.157E+02 -.132E+02 0.292E+02
   0.129E+03 -.314E+03 -.282E+02   -.137E+03 0.331E+03 0.121E+01   0.741E+01 -.166E+02 0.270E+02
   0.318E+03 0.234E+02 0.400E+02   -.336E+03 -.350E+02 -.116E+02   0.172E+02 0.117E+02 -.285E+02
   0.586E+02 0.244E+03 0.606E+02   -.569E+02 -.254E+03 -.322E+02   -.171E+01 0.105E+02 -.284E+02
   0.291E+03 0.430E+02 0.216E+03   -.304E+03 -.504E+02 -.213E+03   0.132E+02 0.750E+01 -.292E+01
   0.292E+03 0.286E+02 0.809E+01   -.321E+03 -.380E+02 -.132E+02   0.298E+02 0.945E+01 0.508E+01
   -.309E+03 0.370E+03 -.998E+02   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.769E+01
   -.180E+03 0.470E+03 -.526E+02   0.187E+03 -.493E+03 0.585E+02   -.703E+01 0.233E+02 -.599E+01
   -.190E+03 -.211E+03 0.814E+02   0.202E+03 0.213E+03 -.563E+02   -.122E+02 -.217E+01 -.253E+02
   -.246E+03 -.250E+03 0.605E+02   0.265E+03 0.264E+03 -.394E+02   -.198E+02 -.142E+02 -.212E+02
   0.288E+02 -.344E+02 -.906E+02   -.386E+02 0.243E+02 0.940E+02   0.976E+01 0.101E+02 -.332E+01
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.450E+01 0.878E+01   0.590E-12 -.124E-11 0.512E-12   0.118E+02 -.435E+01 -.883E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61710      4.79051      9.61587         0.051527     -0.059607      0.076575
     -1.38478      5.16077      7.63481        -0.006425     -0.001632      0.028343
     12.10477      2.86629      1.46663        -0.005002      0.037515      0.003769
      3.09096      7.77723      7.84243         0.049335     -0.022274      0.046563
      3.96875      3.91192      6.21931        -0.009581     -0.002446      0.023266
     -1.28157     10.43199     10.78843         0.060974     -0.002757     -0.036636
      8.39729      6.68101      3.10970         0.003575      0.006786      0.004471
      8.32978      1.44025      3.12244         0.017478      0.061094      0.055069
      8.59758      9.02281     12.71288        -0.013134     -0.012970     -0.022789
     -3.77715     11.46033     12.60507         0.032707     -0.014947     -0.071153
      5.53137      8.83808     12.51350         0.007471      0.010792     -0.025923
      8.48437      9.24640      1.65931        -0.038847      0.004242     -0.010054
      1.60215      2.80585      1.54565         0.006348     -0.039126     -0.004354
     -1.38910      2.60809     12.49539        -0.018367      0.003570     -0.012663
      9.81202      4.13616      3.22888         0.000171     -0.012254     -0.028972
      5.35390      1.36457      2.97998         0.021495      0.001701     -0.015122
      1.62885      5.09115     10.94138        -0.041127      0.037414      0.043489
      8.56596      1.24155      6.15985        -0.005167     -0.019670     -0.024534
     -1.35133     10.52107      7.72526         0.005811      0.035494      0.049982
      5.43953      6.78805      3.14853        -0.020158      0.033915     -0.012113
      1.74794     10.58284     10.91083        -0.033940      0.016235      0.008318
     -2.71056      7.82959     10.70826         0.019365      0.008928      0.034313
      8.48756      6.49537      6.30153        -0.025220      0.017870     -0.004891
     -1.44600      5.05147     10.80212        -0.038887      0.032982      0.022612
      5.48534      1.37957      6.22573        -0.004742     -0.050191      0.026818
      5.48859      6.60911      6.37005         0.008810      0.015173      0.047946
     -2.89535      7.75260      7.55754        -0.003103      0.003472     -0.013075
      3.80572      4.07292      3.08681        -0.041141     -0.012972      0.010420
      3.11719      7.80890     11.01739        -0.009327     -0.021952     -0.003680
     10.06898      4.00545      6.37618        -0.007646      0.016263     -0.008341
      2.93540      0.09723      1.80324         0.018134      0.008924     -0.049140
      1.60683      5.15034      7.68888         0.013724      0.035608      0.020971
      1.78396     10.42290      7.70241        -0.039575     -0.010898     -0.022698
      1.85773      2.58951     12.54316         0.010290      0.004496      0.010774
      5.24811      9.27050      1.49776         0.025583      0.018675     -0.023373
      4.21626     11.69576     12.28206         0.005202      0.003614     -0.011435
     10.72284      0.25485      1.36486         0.039738     -0.021531     -0.018007
     11.96372      1.11651      1.42257        -0.010600     -0.019261      0.000969
     -1.29408      8.79997     10.60760        -0.011947      0.008325      0.009901
     -0.03537      5.29233     11.32054        -0.055064      0.000589      0.034301
     -1.86245      6.60312      7.09680         0.027844     -0.018812     -0.010272
      2.08066      6.58016      7.31289         0.003109     -0.001579      0.000198
      6.90923      1.62356      6.70853         0.014601     -0.002019      0.007559
      5.03300     10.46122     12.02577        -0.004671      0.010555     -0.016464
      6.68332      9.66475      1.63371        -0.008821     -0.000051      0.001016
     -5.16559     10.45229     12.60814        -0.022715     -0.003710      0.001208
      8.48838      3.01548      3.24345         0.011572     -0.019474     -0.007247
      4.95379      5.14746      6.59294         0.011342      0.014388     -0.010822
      4.71392      2.98136      2.56480         0.001040      0.016164      0.000372
      2.34980      9.01560     11.48027        -0.010967      0.037397      0.005231
      0.34498     10.17276      7.31554         0.044274      0.004164      0.000372
      9.15057      5.02641      7.05340         0.010042      0.012203      0.018388
      0.33420      2.54095     12.40168        -0.007283     -0.008943     -0.024084
      2.12124      1.32089      2.25607        -0.010382     -0.019090      0.011669
      6.92675      6.50349      2.42345         0.002515     -0.011752     -0.007566
     11.17587      3.27751      2.65473        -0.021961      0.023363      0.010131
     -2.40358     10.90857     11.79354        -0.048498      0.012629      0.044125
     -1.93783      3.67578     11.19911         0.002826     -0.007570      0.000870
     -2.22697      3.91922      7.05147         0.016734     -0.011288     -0.000907
      4.56260      7.50694      7.24847        -0.004297     -0.022740      0.020473
      4.88713      0.09435      6.74106         0.015134      0.046782     -0.033322
      4.55204      7.79833     11.46505         0.022206     -0.017206      0.005898
      4.73592      8.28739      2.53394        -0.008520     -0.017415     -0.005930
      4.24843      0.10098      2.60049         0.036585      0.001512      0.038750
     -4.13432      7.59276      6.69652         0.001493     -0.002096     -0.013006
      2.38075      3.73071     11.63641        -0.008677     -0.023053     -0.001419
      2.40150      4.02346      2.54398         0.007932     -0.000590     -0.014780
      2.92685     11.74260     11.50279        -0.022458      0.001566      0.002921
      8.82348      8.21931      2.98254        -0.027445     -0.015505      0.019183
      2.40762     11.60486      7.00568         0.005888      0.024281     -0.000074
      2.50007      4.14672      6.94196         0.024009     -0.025245      0.029889
     -4.07687      8.28816     11.54378        -0.004830      0.002982     -0.004580
      9.51311      0.79529      2.05857        -0.022133      0.015191      0.004055
     -0.07099      2.95458      1.64682        -0.024172     -0.003575     -0.001181
      0.16930     10.91085     11.32512        -0.025950     -0.009763      0.011702
     -2.36268      6.15101     11.21154        -0.013330     -0.014148     -0.015465
      0.19107      4.97941      7.11066         0.005274     -0.008204      0.004775
      2.57770      9.14420      7.18598        -0.003053      0.007987      0.005213
      4.58977      2.56156      6.82980         0.014192      0.012034      0.014994
      7.13037      8.44076     12.32942         0.006726     -0.002048     -0.016624
      4.35194     10.58910      1.85415         0.009222      0.009158      0.011508
      2.47921      1.31296     12.05443        -0.014158      0.014918     -0.018209
      9.47725      5.64950      2.52537        -0.014572     -0.005643     -0.006092
      6.84747      6.71298      6.99454        -0.009887     -0.001353     -0.016455
      6.94219      1.02612      2.45907        -0.026442      0.002270     -0.011133
     -2.21297      9.06320      7.24934         0.004810     -0.008086     -0.021771
      2.42716      6.53267     11.42806        -0.006933     -0.006046     -0.002057
      4.34968      5.46024      2.89451         0.007064      0.005534     -0.001867
     11.70711      1.20483     12.18938         0.008091      0.004170      0.006546
     -4.53518     10.59099      2.01887         0.010395     -0.000466      0.009668
      9.59147      2.58950      6.63062        -0.015482     -0.035249     -0.009066
     11.67864      3.19874     14.09246         0.021434     -0.006686     -0.002962
     -1.52565     11.06739      9.30477         0.023924     -0.019001     -0.028712
     -1.32097      5.04515      9.22401         0.022204      0.015170      0.050054
      3.11725      7.80884      9.43111        -0.001711     -0.022448     -0.045904
      5.36834      1.51395      4.73838         0.018608      0.023224     -0.008739
      4.82114      8.86782      0.09761         0.004618      0.022112     -0.015087
      3.27421      0.22974      0.33103         0.008148      0.002840     -0.037608
     10.33680      4.34598      4.94749         0.002570     -0.003441      0.003926
      5.31311      7.00445      4.93894         0.011568      0.007857     -0.002464
     -3.19786      7.49855      9.00344         0.003661      0.007355     -0.011381
      1.64682      4.92997      9.16263        -0.006930      0.006904     -0.020593
      3.66077      3.85666      4.66182        -0.009378     -0.018571      0.010913
      3.70090     11.61497     13.81695         0.007129      0.001024     -0.014949
     -4.78245      8.46950      0.05366        -0.002100     -0.002934     -0.001408
      8.62146      0.73340      4.53710        -0.001433     -0.016612     -0.025778
      2.03517     10.49139      9.18409        -0.010325     -0.020682     -0.027953
      2.24176      2.93142     13.98060         0.008292     -0.015265      0.015559
      8.15765      6.29345      4.67875         0.003700     -0.016564      0.006847
 -----------------------------------------------------------------------------------
    total drift:                                0.189533      0.150143     -0.053781


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78227636 eV

  energy  without entropy=    -1002.78227636  energy(sigma->0) =    -1002.78227636
 
 d Force = 0.3309200E-02[ 0.114E-02, 0.548E-02]  d Energy = 0.3738586E-02-0.429E-03
 d Force = 0.8797932E+01[ 0.879E+01, 0.880E+01]  d Ewald  = 0.9137437E+01-0.340E+00


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


    POTLOK:  cpu time      2.2069: real time      2.2125


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


 stress matrix after NEB project (eV)
     -0.04584     -0.06385      0.04860
     -0.06440     -0.03576      0.11260
      0.04801      0.11317     -0.08294
  FORCES: max atom, RMS     0.109872    0.036463
  FORCE total and by dimension    0.380686    0.076575
  Stress total and by dimension    0.220532    0.113169
 Conjugate gradient step on ions:
 trial-energy change:   -0.003739  1 .order   -0.003342   -0.005529   -0.001156
  (g-gl).g = 0.135E-01      g.g   = 0.137E-01  gl.gl    = 0.266E-01
 g(Force)  = 0.136E-01   g(Stress)= 0.971E-04 ortho     =-0.171E-02
 gamma     =   0.50673
 trial     =   0.43004
 opt step  =   0.49974  (harmonic =   0.54377) maximal distance =0.00662304
 next E    = -1002.782372   (d E  =  -0.00383)


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


    WAVPRE:  cpu time      0.0166: real time      0.0168
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44066.48 KBytes
  max/ min on nodes  :       1711.15        976.87

    ORTHCH:  cpu time      0.1581: real time      0.1585
    POTLOK:  cpu time      2.2139: real time      2.2196
    EDDIAG:  cpu time      0.5082: real time      0.5096
     LOOP+:  cpu time    381.8550: real time    382.8653


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.5897: real time      2.5962
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5966: real time      2.6032

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.1296666E-03  (-0.8378799E-02)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681319 magnetization      -0.0695129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.39900795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81155107
  PAW double counting   =     84627.62928193   -92060.82348725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.59973545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78214672 eV

  energy without entropy =    -1002.78214672  energy(sigma->0) =    -1002.78214672


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




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


    TRIAL :  cpu time      2.9515: real time      2.9592
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9608

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.2780853E-03  (-0.2780845E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681319 magnetization      -0.0695129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.39900795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81155107
  PAW double counting   =     84627.62928193   -92060.82348725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60001353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78242481 eV

  energy without entropy =    -1002.78242481  energy(sigma->0) =    -1002.78242481


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




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


    TRIAL :  cpu time      3.1922: real time      3.2008
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1930: real time      3.2800

 eigenvalue-minimisations  :  3920
 total energy-change (2. order) :-0.2027127E-04  (-0.2027070E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681319 magnetization      -0.0695129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.39900795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81155107
  PAW double counting   =     84627.62928193   -92060.82348725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60003380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244508 eV

  energy without entropy =    -1002.78244508  energy(sigma->0) =    -1002.78244508


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1196: real time      3.1277
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1208: real time      3.1290

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.2117697E-05  (-0.2118187E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681319 magnetization      -0.0695129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.39900795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81155107
  PAW double counting   =     84627.62928193   -92060.82348725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60003592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244720 eV

  energy without entropy =    -1002.78244720  energy(sigma->0) =    -1002.78244720


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4681: real time      2.4744
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      2.6177: real time      2.6246

 eigenvalue-minimisations  :  2590
 total energy-change (2. order) :-0.3600435E-06  (-0.3605876E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1689909 magnetization      -0.0694453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.39900795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81155107
  PAW double counting   =     84627.62928193   -92060.82348725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.60003628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244756 eV

  energy without entropy =    -1002.78244756  energy(sigma->0) =    -1002.78244756


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4395
    SETDIJ:  cpu time      1.7827: real time      1.7873
    TRIAL :  cpu time      1.7809: real time      1.7857
    CORREC:  cpu time      3.1441: real time      3.1526
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.2918: real time      7.3118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3731296E-04  (-0.3608254E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685011 magnetization      -0.0694620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.60217880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83308051
  PAW double counting   =     84626.49582007   -92059.71791638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.39046657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78241025 eV

  energy without entropy =    -1002.78241025  energy(sigma->0) =    -1002.78241025


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




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


    POTLOK:  cpu time      0.5185: real time      0.5197
    SETDIJ:  cpu time      1.7888: real time      1.7934
    TRIAL :  cpu time      1.7475: real time      1.7524
    CORREC:  cpu time      3.0809: real time      3.0893
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.3083: real time      7.3280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5779948E-05  (-0.1112392E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685150 magnetization      -0.0694911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.50875609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82905564
  PAW double counting   =     84626.40455083   -92059.58146545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.52505187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78241603 eV

  energy without entropy =    -1002.78241603  energy(sigma->0) =    -1002.78241603


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5012: real time      0.5027
    SETDIJ:  cpu time      1.7924: real time      1.7968
    TRIAL :  cpu time      1.7308: real time      1.7358
    CORREC:  cpu time      3.0891: real time      3.0976
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2518: real time      7.2719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054339E-04  (-0.3630723E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1682176 magnetization      -0.0694727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.50214195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82478179
  PAW double counting   =     84626.64239284   -92059.84682704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.49988312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78242657 eV

  energy without entropy =    -1002.78242657  energy(sigma->0) =    -1002.78242657


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4316: real time      0.4328
    SETDIJ:  cpu time      1.7915: real time      1.7961
    TRIAL :  cpu time      1.7313: real time      1.7358
    CORREC:  cpu time      3.1433: real time      3.1517
    CHARGE:  cpu time      0.1432: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2418: real time      7.2613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5520909E-05  (-0.3960852E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680805 magnetization      -0.0694334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.45861073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82198441
  PAW double counting   =     84626.65450264   -92059.84171336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.55784597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78243209 eV

  energy without entropy =    -1002.78243209  energy(sigma->0) =    -1002.78243209


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.7939: real time      1.7985
    TRIAL :  cpu time      1.7840: real time      1.7889
    CORREC:  cpu time      3.2101: real time      3.2185
    CHARGE:  cpu time      0.1445: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3806: real time      7.4003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3854875E-05  (-0.2618012E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1681015 magnetization      -0.0694475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.46498762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82026740
  PAW double counting   =     84626.76229832   -92059.95793011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54133487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78243595 eV

  energy without entropy =    -1002.78243595  energy(sigma->0) =    -1002.78243595


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4982: real time      0.4993
    SETDIJ:  cpu time      1.7926: real time      1.7972
    TRIAL :  cpu time      1.7668: real time      1.7717
    CORREC:  cpu time      3.0948: real time      3.1031
    CHARGE:  cpu time      0.1461: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2993: real time      7.3189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1313165E-05  (-0.2537746E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1680073 magnetization      -0.0695046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.48077994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81990583
  PAW double counting   =     84626.81735862   -92060.02305045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.51512224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78243726 eV

  energy without entropy =    -1002.78243726  energy(sigma->0) =    -1002.78243726


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5065: real time      0.5079
    SETDIJ:  cpu time      1.7897: real time      1.7943
    TRIAL :  cpu time      1.7355: real time      1.7401
    CORREC:  cpu time      2.6029: real time      2.6096
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.7735: real time      6.7913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2882371E-05  ( 0.4109365E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684016 magnetization      -0.0695602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.46175596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81827710
  PAW double counting   =     84626.80992092   -92060.00824309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.53989003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244014 eV

  energy without entropy =    -1002.78244014  energy(sigma->0) =    -1002.78244014


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4335
    SETDIJ:  cpu time      1.8119: real time      1.8164
    TRIAL :  cpu time      1.7276: real time      1.7323
    CORREC:  cpu time      3.1201: real time      3.1284
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.2625: real time      7.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5788621E-05  (-0.3103752E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1682724 magnetization      -0.0695314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.50603386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81895977
  PAW double counting   =     84626.84094881   -92060.06394050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47163108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244593 eV

  energy without entropy =    -1002.78244593  energy(sigma->0) =    -1002.78244593


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4503
    SETDIJ:  cpu time      1.7828: real time      1.7874
    TRIAL :  cpu time      1.8337: real time      1.8386
    CORREC:  cpu time      3.2521: real time      3.2608
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4576: real time      7.4779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4007234E-05  (-0.6647442E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1683707 magnetization      -0.0694843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.48346037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81812964
  PAW double counting   =     84626.80707931   -92060.01643028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.50701917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244994 eV

  energy without entropy =    -1002.78244994  energy(sigma->0) =    -1002.78244994


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.7976: real time      1.8023
    TRIAL :  cpu time      1.7948: real time      1.7998
    CORREC:  cpu time      3.0725: real time      3.0806
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2463: real time      7.2658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8788920E-06  (-0.3083603E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1682816 magnetization      -0.0692992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.50293448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81911445
  PAW double counting   =     84626.81583297   -92060.03151114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48220354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245082 eV

  energy without entropy =    -1002.78245082  energy(sigma->0) =    -1002.78245082


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4343: real time      0.4356
    SETDIJ:  cpu time      1.8102: real time      1.8146
    TRIAL :  cpu time      1.7596: real time      1.7644
    CORREC:  cpu time      3.0635: real time      3.0716
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2052: real time      7.2246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6854971E-05  (-0.8703904E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685204 magnetization      -0.0693640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.48592777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82037468
  PAW double counting   =     84626.66187118   -92059.83951414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.53849884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78244396 eV

  energy without entropy =    -1002.78244396  energy(sigma->0) =    -1002.78244396


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4305: real time      0.4318
    SETDIJ:  cpu time      1.8096: real time      1.8143
    TRIAL :  cpu time      1.7206: real time      1.7252
    CORREC:  cpu time      3.0777: real time      3.0858
    CHARGE:  cpu time      0.1406: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.1800: real time      7.1993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7107141E-05  (-0.1172714E-05)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685811 magnetization      -0.0694638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.52708842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82192879
  PAW double counting   =     84626.71602949   -92059.91663792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47593392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245107 eV

  energy without entropy =    -1002.78245107  energy(sigma->0) =    -1002.78245107


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4480
    SETDIJ:  cpu time      1.7873: real time      1.7919
    TRIAL :  cpu time      1.7665: real time      1.7713
    CORREC:  cpu time      2.6565: real time      2.6631
    CHARGE:  cpu time      0.1616: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      6.8196: real time      6.8376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140143E-05  ( 0.6895943E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685365 magnetization      -0.0695576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.53129761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82198477
  PAW double counting   =     84626.73141413   -92059.93812587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46567855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245221 eV

  energy without entropy =    -1002.78245221  energy(sigma->0) =    -1002.78245221


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4805: real time      0.4819
    SETDIJ:  cpu time      1.7858: real time      1.7904
    TRIAL :  cpu time      1.8251: real time      1.8299
    CORREC:  cpu time      3.1582: real time      3.1668
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3881: real time      7.4079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1632769E-05  (-0.5294906E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685898 magnetization      -0.0695377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.51242703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82102676
  PAW double counting   =     84626.73119274   -92059.93497977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48651747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245384 eV

  energy without entropy =    -1002.78245384  energy(sigma->0) =    -1002.78245384


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.7810: real time      1.7856
    TRIAL :  cpu time      1.7884: real time      1.7934
    CORREC:  cpu time      2.6069: real time      2.6135
    CHARGE:  cpu time      0.1380: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      6.7514: real time      6.7693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4239846E-06  ( 0.1259477E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685984 magnetization      -0.0694904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.52337758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82141318
  PAW double counting   =     84626.74738714   -92059.95685195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47027597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245426 eV

  energy without entropy =    -1002.78245426  energy(sigma->0) =    -1002.78245426


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4344
    SETDIJ:  cpu time      1.7917: real time      1.7963
    TRIAL :  cpu time      1.7246: real time      1.7292
    CORREC:  cpu time      2.5863: real time      2.5931
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6745: real time      6.6919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7788040E-06  ( 0.1777431E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1685280 magnetization      -0.0694534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.52759074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82143598
  PAW double counting   =     84626.76281375   -92059.97490659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.46345835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245504 eV

  energy without entropy =    -1002.78245504  energy(sigma->0) =    -1002.78245504


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4337
    SETDIJ:  cpu time      1.7893: real time      1.7937
    TRIAL :  cpu time      1.7932: real time      1.7982
    CORREC:  cpu time      2.6141: real time      2.6208
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      6.7777: real time      6.7957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177264E-05  ( 0.8397530E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684823 magnetization      -0.0694444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.51761163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82081476
  PAW double counting   =     84626.76727125   -92059.97529880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47688272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245622 eV

  energy without entropy =    -1002.78245622  energy(sigma->0) =    -1002.78245622


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8333: real time      1.8381
    TRIAL :  cpu time      1.7947: real time      1.7996
    CORREC:  cpu time      3.1721: real time      3.1804
    CHARGE:  cpu time      0.1450: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4089: real time      7.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5489419E-06  (-0.1327748E-06)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684946 magnetization      -0.0694593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.51296657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82027204
  PAW double counting   =     84626.78590536   -92059.99330574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.48161278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245677 eV

  energy without entropy =    -1002.78245677  energy(sigma->0) =    -1002.78245677


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4762: real time      0.4775
    SETDIJ:  cpu time      1.7904: real time      1.7950
    TRIAL :  cpu time      1.7677: real time      1.7723
    CORREC:  cpu time      3.2092: real time      3.2179
    EDDIAG:  cpu time      0.4713: real time      0.4724
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.8543: real time      7.8752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5080074E-07  (-0.1409068E-07)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684985 magnetization      -0.0694642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1003.99093467
  Ewald energy   TEWEN  =     -6024.66852535
  -Hartree energ DENC   =    -63659.51652192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82023211
  PAW double counting   =     84626.80097840   -92060.01107139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.47532495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78245682 eV

  energy without entropy =    -1002.78245682  energy(sigma->0) =    -1002.78245682


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


  average scaling for gradient   0.3563


 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 -86.7844       2 -54.9034       3 -51.8270       4 -55.2443       5 -55.2017
       6 -50.7434       7 -50.6369       8 -52.0918       9 -50.2697      10-103.7017
      11-105.1996      12-103.9191      13-104.8454      14-105.3948      15-103.9619
      16-105.2489      17-106.3301      18-105.7843      19-105.4272      20-105.5105
      21-105.3520      22-104.2981      23-105.5167      24 -85.3671      25 -85.5153
      26 -86.4136      27 -85.3120      28 -85.3728      29 -85.7323      30 -85.2956
      31 -83.7947      32 -87.3342      33 -85.5816      34 -84.4543      35 -85.3050
      36 -85.5275      37 -86.2976      38-126.0605      39-122.9734      40-125.6337
      41-126.6146      42-127.8873      43-125.5920      44-125.4520      45-124.9741
      46-122.3315      47-123.3826      48-127.4170      49-125.3501      50-125.6408
      51-125.5830      52-125.3908      53-124.9169      54-124.2482      55-123.0834
      56-123.3169      57-122.5667      58-125.4028      59-126.5730      60-127.3220
      61-125.4448      62-125.5740      63-125.3464      64-124.2590      65-125.3814
      66-125.1132      67-125.1474      68-125.4509      69-122.5412      70-125.5757
      71-127.8025      72-122.5155      73-126.2600      74-123.6584      75-123.1244
      76-125.0292      77-127.6613      78-126.8624      79-126.8088      80-122.8152
      81-126.9644      82-124.3198      83-122.5747      84-126.0126      85-123.6361
      86-125.4568      87-125.9094      88-125.4649      89-125.5240      90-124.0252
      91-125.5719      92-123.7035      93-123.0999      94-126.7913      95-127.1781
      96-125.4684      97-125.3519      98-123.9612      99-124.9451     100-126.1131
     101-125.0665     102-126.9868     103-126.7885     104-127.0942     105-122.3053
     106-123.9094     107-125.6476     108-124.7007     109-123.3261
 
 
 
 E-fermi :  -0.0949     XC(G=0):  -6.7208     alpha+bet : -6.1681

 Fermi energy:        -0.0949470973

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1979      1.00000
      2    -141.1581      1.00000
      3    -140.8556      1.00000
      4    -138.0272      1.00000
      5    -137.7499      1.00000
      6    -136.6767      1.00000
      7    -136.5632      1.00000
      8    -136.1993      1.00000
      9    -114.0207      1.00000
     10    -107.1557      1.00000
     11    -106.6103      1.00000
     12    -106.3411      1.00000
     13    -106.3364      1.00000
     14    -106.2494      1.00000
     15    -106.2193      1.00000
     16    -106.1730      1.00000
     17    -106.0713      1.00000
     18    -106.0226      1.00000
     19    -105.6678      1.00000
     20    -105.1197      1.00000
     21    -104.7837      1.00000
     22    -104.7464      1.00000
     23    -104.5246      1.00000
     24     -95.4427      1.00000
     25     -95.4139      1.00000
     26     -95.4035      1.00000
     27     -95.3936      1.00000
     28     -95.3816      1.00000
     29     -95.3501      1.00000
     30     -95.1061      1.00000
     31     -95.0685      1.00000
     32     -95.0531      1.00000
     33     -92.3200      1.00000
     34     -92.2104      1.00000
     35     -92.1963      1.00000
     36     -92.0438      1.00000
     37     -91.9330      1.00000
     38     -91.9150      1.00000
     39     -90.9023      1.00000
     40     -90.8932      1.00000
     41     -90.8783      1.00000
     42     -90.8097      1.00000
     43     -90.7766      1.00000
     44     -90.7478      1.00000
     45     -90.4258      1.00000
     46     -90.4150      1.00000
     47     -90.4032      1.00000
     48     -69.9776      1.00000
     49     -69.9518      1.00000
     50     -69.9262      1.00000
     51     -66.9251      1.00000
     52     -66.8774      1.00000
     53     -66.8488      1.00000
     54     -66.3630      1.00000
     55     -66.3484      1.00000
     56     -66.3028      1.00000
     57     -66.1103      1.00000
     58     -66.0977      1.00000
     59     -66.0821      1.00000
     60     -66.0629      1.00000
     61     -66.0252      1.00000
     62     -66.0170      1.00000
     63     -66.0114      1.00000
     64     -65.9888      1.00000
     65     -65.9715      1.00000
     66     -65.9617      1.00000
     67     -65.9370      1.00000
     68     -65.9330      1.00000
     69     -65.9233      1.00000
     70     -65.9100      1.00000
     71     -65.8518      1.00000
     72     -65.8430      1.00000
     73     -65.7962      1.00000
     74     -65.7892      1.00000
     75     -65.7668      1.00000
     76     -65.7509      1.00000
     77     -65.6938      1.00000
     78     -65.4207      1.00000
     79     -65.3965      1.00000
     80     -65.3719      1.00000
     81     -64.9002      1.00000
     82     -64.8582      1.00000
     83     -64.7849      1.00000
     84     -64.5626      1.00000
     85     -64.5252      1.00000
     86     -64.5106      1.00000
     87     -64.4771      1.00000
     88     -64.4629      1.00000
     89     -64.4169      1.00000
     90     -64.2909      1.00000
     91     -64.2595      1.00000
     92     -64.2077      1.00000
     93     -26.6769      1.00000
     94     -25.8861      1.00000
     95     -25.8598      1.00000
     96     -25.3601      1.00000
     97     -25.1245      1.00000
     98     -25.0614      1.00000
     99     -25.0197      1.00000
    100     -24.8187      1.00000
    101     -24.7432      1.00000
    102     -24.7299      1.00000
    103     -24.5896      1.00000
    104     -24.5774      1.00000
    105     -24.4443      1.00000
    106     -24.1736      1.00000
    107     -23.9893      1.00000
    108     -23.9131      1.00000
    109     -23.7818      1.00000
    110     -23.4603      1.00000
    111     -23.2590      1.00000
    112     -23.2068      1.00000
    113     -23.1522      1.00000
    114     -23.1337      1.00000
    115     -23.0749      1.00000
    116     -23.0302      1.00000
    117     -23.0109      1.00000
    118     -22.9629      1.00000
    119     -22.8476      1.00000
    120     -22.8103      1.00000
    121     -22.7708      1.00000
    122     -22.6897      1.00000
    123     -22.5361      1.00000
    124     -22.4204      1.00000
    125     -22.3240      1.00000
    126     -22.2629      1.00000
    127     -22.2259      1.00000
    128     -22.1787      1.00000
    129     -22.1272      1.00000
    130     -22.1081      1.00000
    131     -22.1025      1.00000
    132     -22.0834      1.00000
    133     -22.0473      1.00000
    134     -21.9992      1.00000
    135     -21.9747      1.00000
    136     -21.9406      1.00000
    137     -21.9049      1.00000
    138     -21.7954      1.00000
    139     -21.7593      1.00000
    140     -21.7245      1.00000
    141     -21.5325      1.00000
    142     -21.3375      1.00000
    143     -21.1607      1.00000
    144     -20.8576      1.00000
    145     -20.8079      1.00000
    146     -20.7574      1.00000
    147     -20.6702      1.00000
    148     -20.6129      1.00000
    149     -20.3951      1.00000
    150     -20.3260      1.00000
    151     -19.9687      1.00000
    152     -19.8962      1.00000
    153     -19.8783      1.00000
    154     -19.7875      1.00000
    155     -19.5366      1.00000
    156     -19.3215      1.00000
    157     -19.2707      1.00000
    158     -19.1052      1.00000
    159     -18.9852      1.00000
    160     -18.8782      1.00000
    161     -18.8218      1.00000
    162     -18.7883      1.00000
    163     -18.5824      1.00000
    164     -18.4089      1.00000
    165     -15.1647      1.00000
    166     -14.3596      1.00000
    167     -14.1127      1.00000
    168     -13.9163      1.00000
    169     -13.4049      1.00000
    170     -12.9201      1.00000
    171     -12.8032      1.00000
    172     -12.6385      1.00000
    173     -12.4508      1.00000
    174     -12.3210      1.00000
    175     -12.1304      1.00000
    176     -11.9807      1.00000
    177     -11.6403      1.00000
    178     -11.6322      1.00000
    179     -11.4827      1.00000
    180     -11.3657      1.00000
    181     -10.9981      1.00000
    182     -10.8307      1.00000
    183     -10.7185      1.00000
    184     -10.6672      1.00000
    185     -10.4925      1.00000
    186     -10.4269      1.00000
    187     -10.3519      1.00000
    188     -10.2512      1.00000
    189     -10.1347      1.00000
    190     -10.0984      1.00000
    191     -10.0097      1.00000
    192      -9.8735      1.00000
    193      -9.7859      1.00000
    194      -9.6743      1.00000
    195      -9.5836      1.00000
    196      -9.5001      1.00000
    197      -9.3915      1.00000
    198      -9.3392      1.00000
    199      -9.2713      1.00000
    200      -9.1329      1.00000
    201      -9.0435      1.00000
    202      -9.0138      1.00000
    203      -8.9953      1.00000
    204      -8.9222      1.00000
    205      -8.9112      1.00000
    206      -8.8823      1.00000
    207      -8.8463      1.00000
    208      -8.7885      1.00000
    209      -8.6904      1.00000
    210      -8.6362      1.00000
    211      -8.5620      1.00000
    212      -8.5466      1.00000
    213      -8.5206      1.00000
    214      -8.3726      1.00000
    215      -8.3579      1.00000
    216      -8.2982      1.00000
    217      -8.1130      1.00000
    218      -8.0487      1.00000
    219      -7.9552      1.00000
    220      -7.8774      1.00000
    221      -7.8517      1.00000
    222      -7.7740      1.00000
    223      -7.7218      1.00000
    224      -7.6820      1.00000
    225      -7.6605      1.00000
    226      -7.5964      1.00000
    227      -7.5625      1.00000
    228      -7.5234      1.00000
    229      -7.4632      1.00000
    230      -7.4228      1.00000
    231      -7.4112      1.00000
    232      -7.3451      1.00000
    233      -7.3386      1.00000
    234      -7.2859      1.00000
    235      -7.1763      1.00000
    236      -7.0992      1.00000
    237      -6.9956      1.00000
    238      -6.8813      1.00000
    239      -6.8590      1.00000
    240      -6.8182      1.00000
    241      -6.7383      1.00000
    242      -6.6978      1.00000
    243      -6.6334      1.00000
    244      -6.5878      1.00000
    245      -6.5408      1.00000
    246      -6.5066      1.00000
    247      -6.4726      1.00000
    248      -6.4051      1.00000
    249      -6.3825      1.00000
    250      -6.3640      1.00000
    251      -6.2790      1.00000
    252      -6.2546      1.00000
    253      -6.2316      1.00000
    254      -6.1959      1.00000
    255      -6.1571      1.00000
    256      -6.1363      1.00000
    257      -6.1032      1.00000
    258      -6.0802      1.00000
    259      -6.0266      1.00000
    260      -6.0073      1.00000
    261      -5.9933      1.00000
    262      -5.9666      1.00000
    263      -5.9404      1.00000
    264      -5.9253      1.00000
    265      -5.8892      1.00000
    266      -5.8681      1.00000
    267      -5.8418      1.00000
    268      -5.8295      1.00000
    269      -5.7915      1.00000
    270      -5.7727      1.00000
    271      -5.7536      1.00000
    272      -5.7117      1.00000
    273      -5.6822      1.00000
    274      -5.6572      1.00000
    275      -5.6378      1.00000
    276      -5.5997      1.00000
    277      -5.5915      1.00000
    278      -5.5725      1.00000
    279      -5.5384      1.00000
    280      -5.5130      1.00000
    281      -5.4812      1.00000
    282      -5.4511      1.00000
    283      -5.4343      1.00000
    284      -5.4111      1.00000
    285      -5.3869      1.00000
    286      -5.3717      1.00000
    287      -5.3618      1.00000
    288      -5.3399      1.00000
    289      -5.3253      1.00000
    290      -5.2805      1.00000
    291      -5.2695      1.00000
    292      -5.2377      1.00000
    293      -5.1784      1.00000
    294      -5.1387      1.00000
    295      -5.1232      1.00000
    296      -5.0935      1.00000
    297      -5.0450      1.00000
    298      -4.9952      1.00000
    299      -4.9794      1.00000
    300      -4.9184      1.00000
    301      -4.8574      1.00000
    302      -4.8406      1.00000
    303      -4.8058      1.00000
    304      -4.7183      1.00000
    305      -4.7050      1.00000
    306      -4.6625      1.00000
    307      -4.6363      1.00000
    308      -4.5393      1.00000
    309      -4.5174      1.00000
    310      -4.5041      1.00000
    311      -4.4542      1.00000
    312      -4.4238      1.00000
    313      -4.3855      1.00000
    314      -4.3719      1.00000
    315      -4.3469      1.00000
    316      -4.3042      1.00000
    317      -4.2858      1.00000
    318      -4.2546      1.00000
    319      -4.2436      1.00000
    320      -4.1845      1.00000
    321      -4.1543      1.00000
    322      -4.1206      1.00000
    323      -4.0838      1.00000
    324      -4.0626      1.00000
    325      -4.0408      1.00000
    326      -3.9753      1.00000
    327      -3.9343      1.00000
    328      -3.9294      1.00000
    329      -3.8954      1.00000
    330      -3.8789      1.00000
    331      -3.8581      1.00000
    332      -3.8303      1.00000
    333      -3.8261      1.00000
    334      -3.8090      1.00000
    335      -3.7620      1.00000
    336      -3.7344      1.00000
    337      -3.7042      1.00000
    338      -3.6929      1.00000
    339      -3.6417      1.00000
    340      -3.6344      1.00000
    341      -3.6056      1.00000
    342      -3.5778      1.00000
    343      -3.5043      1.00000
    344      -3.4801      1.00000
    345      -3.4195      1.00000
    346      -3.3516      1.00000
    347      -3.3193      1.00000
    348      -3.2783      1.00000
    349      -3.2314      1.00000
    350      -3.1588      1.00000
    351      -3.1504      1.00000
    352      -3.0874      1.00000
    353      -3.0819      1.00000
    354      -2.9974      1.00000
    355      -2.9228      1.00000
    356      -2.9019      1.00000
    357      -2.8657      1.00000
    358      -2.7997      1.00000
    359      -2.7774      1.00000
    360      -2.7618      1.00000
    361      -2.7072      1.00000
    362      -2.6825      1.00000
    363      -2.5651      1.00000
    364      -2.4962      1.00000
    365      -2.4750      1.00000
    366      -2.4304      1.00000
    367      -2.3797      1.00000
    368      -2.3384      1.00000
    369      -2.3060      1.00000
    370      -2.2141      1.00000
    371      -2.1409      1.00000
    372      -1.8778      1.00000
    373      -1.8009      1.00000
    374      -1.7874      1.00000
    375      -1.6422      1.00000
    376      -1.6235      1.00000
    377      -1.4860      1.00000
    378      -1.4431      1.00000
    379      -1.3020      1.00000
    380      -1.0373      1.00000
    381      -0.8020      1.00000
    382      -0.7757      1.00000
    383      -0.7460      1.00000
    384      -0.7415      1.00000
    385      -0.7281      1.00000
    386      -0.4523      1.00000
    387       3.1390      0.00000
    388       3.7174      0.00000
    389       3.8344      0.00000
    390       3.9253      0.00000
    391       4.3051      0.00000
    392       4.5296      0.00000
    393       4.6317      0.00000
    394       4.7773      0.00000
    395       4.8451      0.00000
    396       4.9019      0.00000
    397       4.9426      0.00000
    398       5.0464      0.00000
    399       5.1925      0.00000
    400       5.2322      0.00000
    401       5.4546      0.00000
    402       5.4915      0.00000
    403       5.4953      0.00000
    404       5.5600      0.00000
    405       5.6646      0.00000
    406       5.7099      0.00000
    407       5.7577      0.00000
    408       5.7700      0.00000
    409       5.9121      0.00000
    410       5.9586      0.00000
    411       5.9639      0.00000
    412       6.0083      0.00000
    413       6.0400      0.00000
    414       6.0973      0.00000
    415       6.1220      0.00000
    416       6.1917      0.00000
    417       6.2093      0.00000
    418       6.2754      0.00000
    419       6.3189      0.00000
    420       6.3749      0.00000
    421       6.4076      0.00000
    422       6.4606      0.00000
    423       6.5014      0.00000
    424       6.5331      0.00000
    425       6.5850      0.00000
    426       6.6142      0.00000
    427       6.6875      0.00000
    428       6.7066      0.00000
    429       6.7773      0.00000
    430       6.8303      0.00000
    431       6.8889      0.00000
    432       6.9360      0.00000
    433       6.9518      0.00000
    434       6.9921      0.00000
    435       6.9972      0.00000
    436       7.0873      0.00000
    437       7.1014      0.00000
    438       7.1550      0.00000
    439       7.1889      0.00000
    440       7.2469      0.00000
    441       7.2720      0.00000
    442       7.2878      0.00000
    443       7.3438      0.00000
    444       7.3688      0.00000
    445       7.3914      0.00000
    446       7.4334      0.00000
    447       7.4342      0.00000
    448       7.4711      0.00000
    449       7.4908      0.00000
    450       7.5254      0.00000
    451       7.5459      0.00000
    452       7.5749      0.00000
    453       7.5840      0.00000
    454       7.6206      0.00000
    455       7.6622      0.00000
    456       7.7039      0.00000
    457       7.7509      0.00000
    458       7.7643      0.00000
    459       7.7752      0.00000
    460       7.8056      0.00000
    461       7.8303      0.00000
    462       7.8687      0.00000
    463       7.8949      0.00000
    464       7.9249      0.00000
    465       7.9482      0.00000
    466       7.9931      0.00000
    467       8.0104      0.00000
    468       8.0300      0.00000
    469       8.0950      0.00000
    470       8.1265      0.00000
    471       8.1538      0.00000
    472       8.1628      0.00000
    473       8.2119      0.00000
    474       8.2245      0.00000
    475       8.2374      0.00000
    476       8.2818      0.00000
    477       8.3090      0.00000
    478       8.3426      0.00000
    479       8.3632      0.00000
    480       8.4004      0.00000
    481       8.4212      0.00000
    482       8.4413      0.00000
    483       8.4833      0.00000
    484       8.5371      0.00000
    485       8.5865      0.00000
    486       8.6209      0.00000
    487       8.6345      0.00000
    488       8.6837      0.00000
    489       8.7016      0.00000
    490       8.7373      0.00000
    491       8.7537      0.00000
    492       8.7682      0.00000
    493       8.7990      0.00000
    494       8.8693      0.00000
    495       8.8933      0.00000
    496       8.9087      0.00000
    497       8.9501      0.00000
    498       8.9986      0.00000
    499       9.0121      0.00000
    500       9.0875      0.00000
    501       9.0998      0.00000
    502       9.1280      0.00000
    503       9.1449      0.00000
    504       9.1841      0.00000
    505       9.2104      0.00000
    506       9.2447      0.00000
    507       9.2655      0.00000
    508       9.2926      0.00000
    509       9.3503      0.00000
    510       9.4361      0.00000
    511       9.4579      0.00000
    512       9.4653      0.00000
    513       9.4846      0.00000
    514       9.5051      0.00000
    515       9.5165      0.00000
    516       9.6009      0.00000
    517       9.6305      0.00000
    518       9.6686      0.00000
    519       9.7435      0.00000
    520       9.7799      0.00000
 Fermi energy:        -0.0949470973

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1980      1.00000
      2    -141.1579      1.00000
      3    -140.8556      1.00000
      4    -138.0272      1.00000
      5    -137.7499      1.00000
      6    -136.6767      1.00000
      7    -136.5632      1.00000
      8    -136.1993      1.00000
      9    -114.1057      1.00000
     10    -107.1557      1.00000
     11    -106.6103      1.00000
     12    -106.3411      1.00000
     13    -106.3364      1.00000
     14    -106.2494      1.00000
     15    -106.2193      1.00000
     16    -106.1730      1.00000
     17    -106.0713      1.00000
     18    -106.0226      1.00000
     19    -105.6678      1.00000
     20    -105.1197      1.00000
     21    -104.7838      1.00000
     22    -104.7464      1.00000
     23    -104.5246      1.00000
     24     -95.4428      1.00000
     25     -95.4141      1.00000
     26     -95.4036      1.00000
     27     -95.3936      1.00000
     28     -95.3820      1.00000
     29     -95.3503      1.00000
     30     -95.1061      1.00000
     31     -95.0685      1.00000
     32     -95.0531      1.00000
     33     -92.3200      1.00000
     34     -92.2104      1.00000
     35     -92.1963      1.00000
     36     -92.0438      1.00000
     37     -91.9330      1.00000
     38     -91.9150      1.00000
     39     -90.9023      1.00000
     40     -90.8932      1.00000
     41     -90.8783      1.00000
     42     -90.8097      1.00000
     43     -90.7766      1.00000
     44     -90.7478      1.00000
     45     -90.4258      1.00000
     46     -90.4150      1.00000
     47     -90.4032      1.00000
     48     -70.0230      1.00000
     49     -70.0157      1.00000
     50     -70.0012      1.00000
     51     -66.9251      1.00000
     52     -66.8772      1.00000
     53     -66.8488      1.00000
     54     -66.3630      1.00000
     55     -66.3484      1.00000
     56     -66.3028      1.00000
     57     -66.1103      1.00000
     58     -66.0977      1.00000
     59     -66.0821      1.00000
     60     -66.0629      1.00000
     61     -66.0252      1.00000
     62     -66.0170      1.00000
     63     -66.0114      1.00000
     64     -65.9888      1.00000
     65     -65.9715      1.00000
     66     -65.9617      1.00000
     67     -65.9370      1.00000
     68     -65.9330      1.00000
     69     -65.9233      1.00000
     70     -65.9100      1.00000
     71     -65.8518      1.00000
     72     -65.8430      1.00000
     73     -65.7962      1.00000
     74     -65.7892      1.00000
     75     -65.7668      1.00000
     76     -65.7509      1.00000
     77     -65.6937      1.00000
     78     -65.4206      1.00000
     79     -65.3965      1.00000
     80     -65.3719      1.00000
     81     -64.9002      1.00000
     82     -64.8582      1.00000
     83     -64.7849      1.00000
     84     -64.5626      1.00000
     85     -64.5252      1.00000
     86     -64.5106      1.00000
     87     -64.4771      1.00000
     88     -64.4629      1.00000
     89     -64.4169      1.00000
     90     -64.2909      1.00000
     91     -64.2595      1.00000
     92     -64.2077      1.00000
     93     -26.6699      1.00000
     94     -25.8861      1.00000
     95     -25.8508      1.00000
     96     -25.3537      1.00000
     97     -25.1225      1.00000
     98     -25.0589      1.00000
     99     -25.0174      1.00000
    100     -24.8186      1.00000
    101     -24.7420      1.00000
    102     -24.7294      1.00000
    103     -24.5895      1.00000
    104     -24.5721      1.00000
    105     -24.4404      1.00000
    106     -24.1736      1.00000
    107     -23.9748      1.00000
    108     -23.8919      1.00000
    109     -23.7745      1.00000
    110     -23.4524      1.00000
    111     -23.2518      1.00000
    112     -23.2061      1.00000
    113     -23.1514      1.00000
    114     -23.1331      1.00000
    115     -23.0718      1.00000
    116     -23.0272      1.00000
    117     -23.0108      1.00000
    118     -22.9627      1.00000
    119     -22.8462      1.00000
    120     -22.8088      1.00000
    121     -22.7701      1.00000
    122     -22.6897      1.00000
    123     -22.5278      1.00000
    124     -22.4174      1.00000
    125     -22.3239      1.00000
    126     -22.2619      1.00000
    127     -22.2255      1.00000
    128     -22.1781      1.00000
    129     -22.1271      1.00000
    130     -22.1073      1.00000
    131     -22.1018      1.00000
    132     -22.0833      1.00000
    133     -22.0471      1.00000
    134     -21.9992      1.00000
    135     -21.9747      1.00000
    136     -21.9405      1.00000
    137     -21.9048      1.00000
    138     -21.7954      1.00000
    139     -21.7593      1.00000
    140     -21.7244      1.00000
    141     -21.5229      1.00000
    142     -21.3362      1.00000
    143     -21.1603      1.00000
    144     -20.8576      1.00000
    145     -20.8078      1.00000
    146     -20.7574      1.00000
    147     -20.6702      1.00000
    148     -20.6128      1.00000
    149     -20.3950      1.00000
    150     -20.3260      1.00000
    151     -19.9687      1.00000
    152     -19.8962      1.00000
    153     -19.8782      1.00000
    154     -19.7875      1.00000
    155     -19.5366      1.00000
    156     -19.3214      1.00000
    157     -19.2707      1.00000
    158     -19.1052      1.00000
    159     -18.9852      1.00000
    160     -18.8782      1.00000
    161     -18.8218      1.00000
    162     -18.7884      1.00000
    163     -18.5824      1.00000
    164     -18.4089      1.00000
    165     -15.1604      1.00000
    166     -14.3595      1.00000
    167     -14.1086      1.00000
    168     -13.9117      1.00000
    169     -13.4022      1.00000
    170     -12.9156      1.00000
    171     -12.8030      1.00000
    172     -12.6363      1.00000
    173     -12.4485      1.00000
    174     -12.3201      1.00000
    175     -12.1301      1.00000
    176     -11.9777      1.00000
    177     -11.6327      1.00000
    178     -11.6252      1.00000
    179     -11.4813      1.00000
    180     -11.3626      1.00000
    181     -10.9927      1.00000
    182     -10.8289      1.00000
    183     -10.7165      1.00000
    184     -10.6625      1.00000
    185     -10.4907      1.00000
    186     -10.4255      1.00000
    187     -10.3506      1.00000
    188     -10.2486      1.00000
    189     -10.1334      1.00000
    190     -10.0975      1.00000
    191     -10.0087      1.00000
    192      -9.8717      1.00000
    193      -9.7843      1.00000
    194      -9.6733      1.00000
    195      -9.5822      1.00000
    196      -9.4995      1.00000
    197      -9.3897      1.00000
    198      -9.3377      1.00000
    199      -9.2698      1.00000
    200      -9.1304      1.00000
    201      -9.0418      1.00000
    202      -9.0115      1.00000
    203      -8.9936      1.00000
    204      -8.9192      1.00000
    205      -8.9101      1.00000
    206      -8.8794      1.00000
    207      -8.8435      1.00000
    208      -8.7876      1.00000
    209      -8.6896      1.00000
    210      -8.6334      1.00000
    211      -8.5608      1.00000
    212      -8.5456      1.00000
    213      -8.5184      1.00000
    214      -8.3691      1.00000
    215      -8.3552      1.00000
    216      -8.2935      1.00000
    217      -8.1025      1.00000
    218      -8.0426      1.00000
    219      -7.9541      1.00000
    220      -7.8755      1.00000
    221      -7.8499      1.00000
    222      -7.7546      1.00000
    223      -7.7159      1.00000
    224      -7.6773      1.00000
    225      -7.6552      1.00000
    226      -7.5922      1.00000
    227      -7.5591      1.00000
    228      -7.5203      1.00000
    229      -7.4579      1.00000
    230      -7.4151      1.00000
    231      -7.4098      1.00000
    232      -7.3441      1.00000
    233      -7.3371      1.00000
    234      -7.2853      1.00000
    235      -7.1675      1.00000
    236      -7.0969      1.00000
    237      -6.9911      1.00000
    238      -6.8789      1.00000
    239      -6.8572      1.00000
    240      -6.8137      1.00000
    241      -6.7351      1.00000
    242      -6.6951      1.00000
    243      -6.6318      1.00000
    244      -6.5849      1.00000
    245      -6.5385      1.00000
    246      -6.5046      1.00000
    247      -6.4701      1.00000
    248      -6.4032      1.00000
    249      -6.3760      1.00000
    250      -6.3623      1.00000
    251      -6.2775      1.00000
    252      -6.2508      1.00000
    253      -6.2301      1.00000
    254      -6.1955      1.00000
    255      -6.1520      1.00000
    256      -6.1345      1.00000
    257      -6.1003      1.00000
    258      -6.0757      1.00000
    259      -6.0251      1.00000
    260      -6.0049      1.00000
    261      -5.9905      1.00000
    262      -5.9648      1.00000
    263      -5.9364      1.00000
    264      -5.9198      1.00000
    265      -5.8700      1.00000
    266      -5.8639      1.00000
    267      -5.8406      1.00000
    268      -5.8259      1.00000
    269      -5.7884      1.00000
    270      -5.7718      1.00000
    271      -5.7520      1.00000
    272      -5.7063      1.00000
    273      -5.6793      1.00000
    274      -5.6540      1.00000
    275      -5.6257      1.00000
    276      -5.5991      1.00000
    277      -5.5873      1.00000
    278      -5.5715      1.00000
    279      -5.5372      1.00000
    280      -5.5117      1.00000
    281      -5.4791      1.00000
    282      -5.4501      1.00000
    283      -5.4334      1.00000
    284      -5.4090      1.00000
    285      -5.3849      1.00000
    286      -5.3699      1.00000
    287      -5.3607      1.00000
    288      -5.3381      1.00000
    289      -5.3240      1.00000
    290      -5.2786      1.00000
    291      -5.2671      1.00000
    292      -5.2369      1.00000
    293      -5.1759      1.00000
    294      -5.1375      1.00000
    295      -5.1182      1.00000
    296      -5.0885      1.00000
    297      -5.0410      1.00000
    298      -4.9948      1.00000
    299      -4.9765      1.00000
    300      -4.9156      1.00000
    301      -4.8540      1.00000
    302      -4.8399      1.00000
    303      -4.7989      1.00000
    304      -4.7152      1.00000
    305      -4.6984      1.00000
    306      -4.6614      1.00000
    307      -4.6331      1.00000
    308      -4.5385      1.00000
    309      -4.5158      1.00000
    310      -4.5016      1.00000
    311      -4.4530      1.00000
    312      -4.4218      1.00000
    313      -4.3840      1.00000
    314      -4.3707      1.00000
    315      -4.3459      1.00000
    316      -4.3028      1.00000
    317      -4.2848      1.00000
    318      -4.2544      1.00000
    319      -4.2427      1.00000
    320      -4.1836      1.00000
    321      -4.1515      1.00000
    322      -4.1199      1.00000
    323      -4.0818      1.00000
    324      -4.0616      1.00000
    325      -4.0402      1.00000
    326      -3.9748      1.00000
    327      -3.9340      1.00000
    328      -3.9283      1.00000
    329      -3.8950      1.00000
    330      -3.8783      1.00000
    331      -3.8575      1.00000
    332      -3.8299      1.00000
    333      -3.8257      1.00000
    334      -3.8087      1.00000
    335      -3.7616      1.00000
    336      -3.7339      1.00000
    337      -3.7038      1.00000
    338      -3.6927      1.00000
    339      -3.6403      1.00000
    340      -3.6336      1.00000
    341      -3.6055      1.00000
    342      -3.5774      1.00000
    343      -3.5041      1.00000
    344      -3.4795      1.00000
    345      -3.4192      1.00000
    346      -3.3499      1.00000
    347      -3.3188      1.00000
    348      -3.2763      1.00000
    349      -3.2298      1.00000
    350      -3.1587      1.00000
    351      -3.1470      1.00000
    352      -3.0869      1.00000
    353      -3.0809      1.00000
    354      -2.9967      1.00000
    355      -2.9225      1.00000
    356      -2.9018      1.00000
    357      -2.8656      1.00000
    358      -2.7996      1.00000
    359      -2.7772      1.00000
    360      -2.7617      1.00000
    361      -2.7070      1.00000
    362      -2.6824      1.00000
    363      -2.5650      1.00000
    364      -2.4962      1.00000
    365      -2.4749      1.00000
    366      -2.4302      1.00000
    367      -2.3797      1.00000
    368      -2.3383      1.00000
    369      -2.3059      1.00000
    370      -2.2141      1.00000
    371      -2.1409      1.00000
    372      -1.8777      1.00000
    373      -1.8008      1.00000
    374      -1.7872      1.00000
    375      -1.6422      1.00000
    376      -1.6235      1.00000
    377      -1.4859      1.00000
    378      -1.4431      1.00000
    379      -1.3019      1.00000
    380      -1.0373      1.00000
    381      -0.6260      1.00000
    382      -0.6030      1.00000
    383      -0.5758      1.00000
    384      -0.5573      1.00000
    385      -0.5511      1.00000
    386       0.9242      0.00000
    387       3.2282      0.00000
    388       4.0066      0.00000
    389       4.0980      0.00000
    390       4.2542      0.00000
    391       4.4453      0.00000
    392       4.6732      0.00000
    393       4.8440      0.00000
    394       4.8605      0.00000
    395       4.9413      0.00000
    396       5.0025      0.00000
    397       5.0587      0.00000
    398       5.1371      0.00000
    399       5.2246      0.00000
    400       5.2597      0.00000
    401       5.4746      0.00000
    402       5.5057      0.00000
    403       5.5192      0.00000
    404       5.5705      0.00000
    405       5.6877      0.00000
    406       5.7224      0.00000
    407       5.8074      0.00000
    408       5.8471      0.00000
    409       5.9465      0.00000
    410       5.9655      0.00000
    411       5.9981      0.00000
    412       6.0342      0.00000
    413       6.0908      0.00000
    414       6.1186      0.00000
    415       6.1344      0.00000
    416       6.2186      0.00000
    417       6.2289      0.00000
    418       6.2947      0.00000
    419       6.3514      0.00000
    420       6.3968      0.00000
    421       6.4285      0.00000
    422       6.4838      0.00000
    423       6.5107      0.00000
    424       6.5586      0.00000
    425       6.6232      0.00000
    426       6.6247      0.00000
    427       6.7007      0.00000
    428       6.7373      0.00000
    429       6.8051      0.00000
    430       6.8535      0.00000
    431       6.8985      0.00000
    432       6.9480      0.00000
    433       6.9657      0.00000
    434       6.9986      0.00000
    435       7.0034      0.00000
    436       7.0950      0.00000
    437       7.1222      0.00000
    438       7.1689      0.00000
    439       7.2054      0.00000
    440       7.2564      0.00000
    441       7.2963      0.00000
    442       7.3005      0.00000
    443       7.3493      0.00000
    444       7.3833      0.00000
    445       7.4014      0.00000
    446       7.4366      0.00000
    447       7.4475      0.00000
    448       7.4765      0.00000
    449       7.5006      0.00000
    450       7.5316      0.00000
    451       7.5570      0.00000
    452       7.5820      0.00000
    453       7.5941      0.00000
    454       7.6293      0.00000
    455       7.6716      0.00000
    456       7.7124      0.00000
    457       7.7613      0.00000
    458       7.7721      0.00000
    459       7.7834      0.00000
    460       7.8147      0.00000
    461       7.8359      0.00000
    462       7.8805      0.00000
    463       7.9031      0.00000
    464       7.9336      0.00000
    465       7.9585      0.00000
    466       8.0063      0.00000
    467       8.0267      0.00000
    468       8.0394      0.00000
    469       8.1025      0.00000
    470       8.1318      0.00000
    471       8.1630      0.00000
    472       8.1743      0.00000
    473       8.2231      0.00000
    474       8.2375      0.00000
    475       8.2496      0.00000
    476       8.2914      0.00000
    477       8.3206      0.00000
    478       8.3553      0.00000
    479       8.3711      0.00000
    480       8.4061      0.00000
    481       8.4332      0.00000
    482       8.4508      0.00000
    483       8.4905      0.00000
    484       8.5430      0.00000
    485       8.5958      0.00000
    486       8.6305      0.00000
    487       8.6607      0.00000
    488       8.6982      0.00000
    489       8.7078      0.00000
    490       8.7504      0.00000
    491       8.7673      0.00000
    492       8.7760      0.00000
    493       8.8095      0.00000
    494       8.8763      0.00000
    495       8.9047      0.00000
    496       8.9186      0.00000
    497       8.9616      0.00000
    498       9.0067      0.00000
    499       9.0170      0.00000
    500       9.0988      0.00000
    501       9.1086      0.00000
    502       9.1437      0.00000
    503       9.1597      0.00000
    504       9.1905      0.00000
    505       9.2143      0.00000
    506       9.2586      0.00000
    507       9.2767      0.00000
    508       9.3097      0.00000
    509       9.3619      0.00000
    510       9.4474      0.00000
    511       9.4683      0.00000
    512       9.4763      0.00000
    513       9.4951      0.00000
    514       9.5219      0.00000
    515       9.5265      0.00000
    516       9.6117      0.00000
    517       9.6455      0.00000
    518       9.6767      0.00000
    519       9.7679      0.00000
    520       9.7951      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
-80.074  16.046 -16.332  -0.003   0.002   0.021  -0.002   0.001
 16.046   3.727  -6.566  -0.001   0.002  -0.001  -0.002   0.003
-16.332  -6.566  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.260   0.001   0.024 -63.876   0.000
  0.002   0.002  -0.003   0.001 -73.274  -0.010   0.000 -63.888
  0.021  -0.001   0.002   0.024  -0.010 -73.279   0.020  -0.008
 -0.002  -0.002  -0.002 -63.876   0.000   0.020 -55.749   0.000
  0.001   0.003   0.002   0.000 -63.888  -0.008   0.000 -55.759
  0.017  -0.000   0.005   0.020  -0.008 -63.892   0.017  -0.007
  0.008   0.004  -0.022   8.639   0.002   0.016   5.064   0.002
 -0.014  -0.006   0.033   0.002   8.632  -0.010   0.002   5.058
 -0.001  -0.007   0.028   0.016  -0.010   8.630   0.014  -0.009
  0.026  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.000  -0.001   0.000  -0.004   0.001   0.000  -0.002   0.001
 -0.003   0.001  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.004   0.000   0.011
 -0.010   0.002  -0.002  -0.002  -0.000   0.012  -0.001  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002  -0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.003   0.003   0.000  -0.004   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.014   0.005  -0.001  -0.014   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.007
 -0.007   0.001  -0.002  -0.004   0.003   0.001  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.001
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.002
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.050 -16.371  -0.004   0.006   0.022  -0.004   0.005
 16.050   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.371  -6.465  15.996  -0.004   0.007   0.007  -0.004   0.006
 -0.004  -0.001  -0.004 -73.318   0.000   0.006 -63.931   0.000
  0.006   0.001   0.007   0.000 -73.328  -0.001   0.000 -63.939
  0.022  -0.001   0.007   0.006  -0.001 -73.330   0.006  -0.001
 -0.004  -0.001  -0.004 -63.931   0.000   0.006 -55.793   0.000
  0.005   0.001   0.006   0.000 -63.939  -0.001   0.000 -55.801
  0.019  -0.000   0.006   0.006  -0.001 -63.941   0.007  -0.002
  0.003   0.004  -0.005   8.523   0.002  -0.017   4.978   0.002
 -0.004  -0.005   0.005   0.002   8.526   0.009   0.002   4.982
  0.003  -0.007   0.013  -0.017   0.009   8.526  -0.018   0.009
  0.006   0.009  -0.013   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.001   0.001   0.001   0.001   0.001   0.001
 -0.002  -0.001   0.001  -0.000  -0.003  -0.005  -0.000  -0.003
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.000   0.001  -0.001
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.005   0.003   0.006  -0.000  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.002   0.001   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.003   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.001   0.002  -0.002  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.001  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.003   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.003   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.053  -0.001  -0.065   0.101   0.072   0.070  -0.108  -0.078  -0.002   0.003   0.002  -0.039   0.008   0.005   0.013
  0.005  -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  -0.065   0.000   1.976  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.052   0.015   0.006
 -0.001   0.101  -0.000  -0.007   1.998  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.064
 -0.000   0.072  -0.000  -0.005  -0.000   1.994   0.006   0.000  -0.017  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.019
 -0.000   0.070  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.045  -0.056  -0.016  -0.007
  0.001  -0.108   0.000   0.007  -0.021   0.000  -0.008   0.053  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.029  -0.069
  0.000  -0.078  -0.000   0.006   0.000  -0.017  -0.007  -0.000   0.049   0.000  -0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.039  -0.000   0.041   0.005  -0.031  -0.045  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.052  -0.018   0.006  -0.056   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.027  -0.002  -0.016  -0.029   0.002   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.013   0.000   0.006   0.064   0.019  -0.007  -0.069  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.027  -0.015   0.018  -0.029   0.000  -0.001   0.001   0.001  -0.002  -0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -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  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.020  -0.001  -0.058   0.093   0.048   0.063  -0.102  -0.052  -0.002   0.003   0.002   0.056  -0.001  -0.005  -0.032
 -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  -0.058   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.093  -0.000  -0.006   0.009   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.013   0.016
 -0.000   0.048   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.015
 -0.000   0.063  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.009  -0.032  -0.007  -0.003
  0.000  -0.102   0.000   0.006  -0.013  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.017
  0.000  -0.052   0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.056  -0.000   0.008   0.003  -0.011  -0.009  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001   0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.005   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.016   0.015  -0.003  -0.017  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.007  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2528: real time      0.2537
    STRESS:  cpu time      2.5620: real time      2.5688
    FORCOR:  cpu time      0.4367: real time      0.4377
    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  1003.99093  1003.99093  1003.99093
  Ewald     321.58792 -2155.28878 -4191.31211  -687.12128   191.95575 -2087.57279
  Hartree 23231.15615 21072.28085 19356.07997  -708.26595   228.26107 -2064.18661
  E(xc)   -4579.41775 -4579.39413 -4578.32308    -0.52972     0.32278    -0.29655
  Local  -38943.80643-34307.62213-30559.63461  1401.14272  -424.29560  4153.70159
  n-local   441.45964   428.19167   416.13802     7.71715    -4.52727     2.59321
  augment  3753.10734  3753.46721  3755.42256    -1.22303     0.72265    -0.87080
  Kinetic 14771.84002 14784.33073 14797.50748   -11.77853     7.67199    -3.30823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08218    -0.04366    -0.13083    -0.05865     0.11137     0.05983
  in kB      -0.05775    -0.03068    -0.09194    -0.04121     0.07826     0.04205
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.94
      direct lattice vectors                 reciprocal lattice vectors
    13.704131701  0.196357844  0.071304474     0.072379813  0.041238033  0.000001460
    -6.681455357 11.727103381 -0.130739167    -0.001216103  0.084588441  0.000785769
     0.073596528 -0.129672813 14.073254410    -0.000378022  0.000576879  0.071064062

  length of vectors
    13.705723856 13.497551338 14.074044237     0.083303137  0.084600832  0.071067409


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.888E+03 0.482E+03 -.641E+03   0.886E+03 -.480E+03 0.638E+03   0.169E+01 -.213E+01 0.322E+01
   -.444E+02 0.266E+03 0.235E+03   0.376E+02 -.264E+03 -.233E+03   0.675E+01 -.125E+01 -.205E+01
   -.543E+02 -.242E+03 -.185E+03   0.537E+02 0.254E+03 0.187E+03   0.643E+00 -.117E+02 -.190E+01
   -.122E+03 -.298E+03 0.258E+03   0.123E+03 0.302E+03 -.258E+03   -.519E+00 -.437E+01 -.579E+00
   0.242E+03 0.235E+03 -.131E+02   -.238E+03 -.237E+03 0.810E+01   -.372E+01 0.235E+01 0.506E+01
   -.385E+02 -.288E+03 -.231E+03   0.361E+02 0.288E+03 0.233E+03   0.254E+01 -.142E+00 -.147E+01
   -.281E+03 -.146E+03 0.213E+03   0.283E+03 0.147E+03 -.215E+03   -.234E+01 -.149E+01 0.180E+01
   -.174E+02 0.366E+03 0.283E+03   0.720E+01 -.357E+03 -.275E+03   0.102E+02 -.837E+01 -.851E+01
   -.343E+01 0.303E+03 0.192E+03   0.470E+01 -.302E+03 -.191E+03   -.128E+01 -.181E+01 -.159E+01
   -.148E+03 -.167E+03 0.137E+03   0.147E+03 0.160E+03 -.139E+03   0.739E+00 0.713E+01 0.189E+01
   0.281E+02 0.219E+03 0.126E+03   -.154E+02 -.221E+03 -.127E+03   -.127E+02 0.156E+01 0.624E+00
   -.219E+03 -.466E+02 -.246E+03   0.227E+03 0.395E+02 0.244E+03   -.774E+01 0.713E+01 0.198E+01
   0.298E+02 -.270E+03 -.163E+03   -.349E+02 0.267E+03 0.164E+03   0.517E+01 0.330E+01 -.708E+00
   0.230E+03 -.747E+02 0.265E+03   -.232E+03 0.761E+02 -.257E+03   0.130E+01 -.139E+01 -.820E+01
   -.243E+03 -.134E+03 0.185E+03   0.242E+03 0.135E+03 -.191E+03   0.105E+01 -.347E+00 0.655E+01
   0.160E+02 0.273E+03 0.258E+03   -.121E+02 -.279E+03 -.259E+03   -.395E+01 0.574E+01 0.128E+01
   -.238E+02 0.756E+02 -.273E+03   0.228E+02 -.777E+02 0.279E+03   0.928E+00 0.214E+01 -.607E+01
   -.292E+03 0.129E+03 -.224E+03   0.292E+03 -.133E+03 0.216E+03   0.432E+00 0.384E+01 0.784E+01
   0.282E+03 -.603E+02 0.287E+03   -.282E+03 0.649E+02 -.275E+03   -.362E+00 -.454E+01 -.119E+02
   0.350E+03 -.139E+03 0.148E+03   -.339E+03 0.136E+03 -.156E+03   -.109E+02 0.266E+01 0.794E+01
   -.297E+02 -.322E+03 -.212E+03   0.188E+02 0.324E+03 0.214E+03   0.108E+02 -.157E+01 -.224E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.171E+03   0.275E+01 -.775E+01 -.488E+01
   -.308E+01 -.311E+03 -.280E+03   0.336E+01 0.308E+03 0.268E+03   -.301E+00 0.255E+01 0.121E+02
   0.131E+03 0.647E+02 -.854E+02   -.133E+03 -.631E+02 0.914E+02   0.194E+01 -.166E+01 -.623E+01
   0.888E+02 0.941E+02 -.733E+02   -.860E+02 -.987E+02 0.701E+02   -.299E+01 0.469E+01 0.339E+01
   -.513E+02 -.162E+03 -.277E+02   0.564E+02 0.164E+03 0.239E+02   -.528E+01 -.203E+01 0.405E+01
   0.834E+02 -.124E+03 0.114E+03   -.872E+02 0.126E+03 -.110E+03   0.391E+01 -.305E+01 -.419E+01
   0.886E+02 -.841E+02 0.104E+03   -.892E+02 0.844E+02 -.110E+03   0.525E+00 -.317E+00 0.623E+01
   -.354E+02 0.268E+01 -.138E+03   0.361E+02 -.150E+01 0.144E+03   -.685E+00 -.127E+01 -.645E+01
   -.935E+02 0.129E+03 -.106E+03   0.893E+02 -.128E+03 0.100E+03   0.431E+01 -.132E+01 0.565E+01
   -.631E+02 0.939E+02 -.118E+03   0.624E+02 -.944E+02 0.116E+03   0.663E+00 0.598E+00 0.153E+01
   0.991E+02 0.120E+03 0.129E+03   -.992E+02 -.120E+03 -.124E+03   0.108E+00 0.219E+00 -.515E+01
   -.103E+03 -.684E+02 0.993E+02   0.995E+02 0.728E+02 -.974E+02   0.311E+01 -.456E+01 -.207E+01
   -.929E+02 -.247E+02 0.591E+02   0.938E+02 0.217E+02 -.583E+02   -.899E+00 0.313E+01 -.771E+00
   0.144E+03 0.545E+01 -.981E+02   -.138E+03 -.107E+02 0.965E+02   -.613E+01 0.546E+01 0.163E+01
   0.526E+02 -.812E+02 0.935E+02   -.506E+02 0.810E+02 -.997E+02   -.201E+01 0.188E+00 0.655E+01
   0.825E+02 0.100E+03 -.592E+02   -.807E+02 -.956E+02 0.611E+02   -.176E+01 -.467E+01 -.209E+01
   -.141E+03 0.228E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.151E+01 -.247E+01
   -.219E+03 0.212E+03 -.102E+03   0.237E+03 -.228E+03 0.980E+02   -.187E+02 0.162E+02 0.363E+01
   0.120E+03 -.114E+03 -.299E+03   -.102E+03 0.126E+03 0.321E+03   -.185E+02 -.119E+02 -.223E+02
   -.647E+02 -.245E+03 0.353E+03   0.802E+02 0.251E+03 -.378E+03   -.155E+02 -.582E+01 0.253E+02
   0.257E+03 -.354E+01 0.355E+03   -.265E+03 0.219E+02 -.378E+03   0.841E+01 -.184E+02 0.236E+02
   0.159E+02 -.876E+02 -.280E+03   0.728E+01 0.100E+03 0.301E+03   -.232E+02 -.125E+02 -.220E+02
   -.847E+02 -.131E+03 0.262E+03   0.106E+03 0.113E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.782E+02 -.164E+03 -.182E+03   -.484E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.457E+01
   0.248E+03 -.229E+03 0.160E+03   -.268E+03 0.246E+03 -.161E+03   0.199E+02 -.173E+02 0.130E+01
   0.175E+03 -.178E+03 0.125E+03   -.190E+03 0.199E+03 -.123E+03   0.142E+02 -.210E+02 -.173E+01
   -.211E+03 -.832E+02 -.959E+02   0.220E+03 0.688E+02 0.112E+03   -.926E+01 0.145E+02 -.162E+02
   -.715E+02 -.117E+03 0.310E+03   0.930E+02 0.103E+03 -.332E+03   -.216E+02 0.139E+02 0.221E+02
   0.873E+02 0.641E+02 -.334E+03   -.106E+03 -.453E+02 0.357E+03   0.186E+02 -.187E+02 -.227E+02
   -.459E+02 0.113E+03 0.280E+03   0.213E+02 -.126E+03 -.298E+03   0.248E+02 0.127E+02 0.177E+02
   0.785E+02 0.141E+03 -.371E+03   -.983E+02 -.130E+03 0.400E+03   0.198E+02 -.113E+02 -.292E+02
   -.636E+02 0.580E+02 0.140E+03   0.428E+02 -.614E+02 -.145E+03   0.208E+02 0.340E+01 0.558E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.362E+03   0.172E+02 -.138E+02 -.235E+02
   0.109E+03 0.158E+03 0.438E+03   -.113E+03 -.167E+03 -.463E+03   0.421E+01 0.900E+01 0.250E+02
   -.145E+03 -.727E+02 -.232E+03   0.142E+03 0.712E+02 0.253E+03   0.288E+01 0.157E+01 -.217E+02
   -.583E+02 -.156E+03 -.148E+03   0.538E+02 0.159E+03 0.159E+03   0.441E+01 -.296E+01 -.111E+02
   0.344E+03 0.977E+02 0.159E+03   -.367E+03 -.127E+03 -.163E+03   0.234E+02 0.293E+02 0.401E+01
   -.738E+02 0.477E+03 0.374E+02   0.906E+02 -.505E+03 -.314E+02   -.169E+02 0.277E+02 -.606E+01
   -.341E+03 -.301E+03 0.722E+02   0.350E+03 0.323E+03 -.599E+02   -.928E+01 -.216E+02 -.124E+02
   0.343E+03 0.627E+02 0.124E+03   -.368E+03 -.869E+02 -.122E+03   0.255E+02 0.244E+02 -.180E+01
   -.168E+03 0.219E+03 0.167E+02   0.204E+03 -.234E+03 -.154E+02   -.351E+02 0.143E+02 -.125E+01
   0.389E+03 -.131E+03 -.847E+02   -.414E+03 0.120E+03 0.109E+03   0.252E+02 0.109E+02 -.241E+02
   -.704E+02 0.405E+03 -.813E+02   0.925E+02 -.424E+03 0.990E+02   -.222E+02 0.196E+02 -.177E+02
   0.728E+02 -.406E+03 0.667E+02   -.965E+02 0.419E+03 -.883E+02   0.237E+02 -.139E+02 0.216E+02
   -.296E+03 0.136E+03 -.688E+02   0.323E+03 -.125E+03 0.547E+02   -.270E+02 -.107E+02 0.142E+02
   0.208E+03 -.353E+03 -.577E+02   -.243E+03 0.367E+03 0.529E+02   0.351E+02 -.146E+02 0.480E+01
   0.622E+02 -.368E+03 0.603E+02   -.879E+02 0.386E+03 -.777E+02   0.258E+02 -.181E+02 0.174E+02
   -.346E+03 -.306E+03 -.244E+03   0.360E+03 0.325E+03 0.261E+03   -.149E+02 -.185E+02 -.161E+02
   -.375E+03 0.252E+02 -.421E+02   0.403E+03 -.552E+01 0.328E+02   -.276E+02 -.197E+02 0.932E+01
   0.367E+03 0.288E+03 0.306E+02   -.371E+03 -.316E+03 -.389E+02   0.431E+01 0.280E+02 0.838E+01
   0.826E+02 0.187E+03 0.136E+03   -.834E+02 -.192E+03 -.146E+03   0.733E+00 0.477E+01 0.102E+02
   0.448E+02 0.211E+03 0.136E+03   -.666E+02 -.204E+03 -.131E+03   0.218E+02 -.714E+01 -.464E+01
   -.941E+02 -.254E+03 -.251E+03   0.104E+03 0.264E+03 0.259E+03   -.973E+01 -.933E+01 -.832E+01
   -.752E+02 -.334E+03 -.379E+03   0.772E+02 0.350E+03 0.397E+03   -.200E+01 -.157E+02 -.185E+02
   0.201E+03 0.170E+03 -.310E+03   -.230E+03 -.153E+03 0.331E+03   0.284E+02 -.170E+02 -.212E+02
   -.968E+02 0.194E+03 0.378E+03   0.849E+02 -.204E+03 -.408E+03   0.120E+02 0.968E+01 0.301E+02
   -.665E+02 -.265E+03 0.410E+03   0.759E+02 0.265E+03 -.441E+03   -.946E+01 0.338E+00 0.310E+02
   0.657E+02 0.312E+03 -.310E+03   -.744E+02 -.315E+03 0.342E+03   0.879E+01 0.237E+01 -.315E+02
   0.502E+02 0.367E+03 0.263E+03   -.512E+02 -.386E+03 -.274E+03   0.107E+01 0.190E+02 0.113E+02
   0.174E+03 0.981E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.931E+02 -.855E+02 0.327E+03   0.109E+03 0.636E+02 -.352E+03   -.156E+02 0.220E+02 0.248E+02
   -.350E+03 -.839E+02 0.433E+03   0.368E+03 0.847E+02 -.456E+03   -.183E+02 -.806E+00 0.234E+02
   -.238E+02 -.224E+03 -.330E+03   0.485E+02 0.230E+03 0.359E+03   -.248E+02 -.614E+01 -.294E+02
   0.877E+02 0.324E+03 0.431E+03   -.952E+02 -.339E+03 -.454E+03   0.755E+01 0.149E+02 0.228E+02
   0.161E+03 -.464E+02 0.320E+03   -.151E+03 0.689E+02 -.337E+03   -.995E+01 -.226E+02 0.171E+02
   -.354E+02 -.668E+02 -.412E+03   0.251E+02 0.473E+02 0.434E+03   0.104E+02 0.196E+02 -.220E+02
   0.246E+03 -.698E+02 0.257E+03   -.244E+03 0.963E+02 -.269E+03   -.199E+01 -.266E+02 0.111E+02
   0.560E+02 0.452E+02 0.311E+03   -.366E+02 -.259E+02 -.324E+03   -.195E+02 -.193E+02 0.133E+02
   -.843E+02 -.417E+02 -.337E+03   0.684E+02 0.229E+02 0.355E+03   0.160E+02 0.188E+02 -.182E+02
   -.239E+03 0.102E+03 -.281E+03   0.238E+03 -.129E+03 0.296E+03   0.838E+00 0.265E+02 -.151E+02
   0.334E+03 -.357E+03 0.127E+03   -.355E+03 0.373E+03 -.135E+03   0.210E+02 -.167E+02 0.811E+01
   0.197E+03 -.410E+03 0.726E+02   -.205E+03 0.432E+03 -.757E+02   0.795E+01 -.219E+02 0.303E+01
   0.810E+02 0.206E+03 -.178E+03   -.764E+02 -.210E+03 0.174E+03   -.462E+01 0.380E+01 0.474E+01
   -.128E+03 -.111E+03 -.190E+03   0.130E+03 0.112E+03 0.187E+03   -.136E+01 -.107E+01 0.386E+01
   0.107E+03 0.168E+03 -.540E+02   -.110E+03 -.163E+03 0.272E+02   0.381E+01 -.548E+01 0.268E+02
   0.293E+03 0.220E+03 -.107E+03   -.314E+03 -.235E+03 0.848E+02   0.213E+02 0.147E+02 0.223E+02
   -.302E+03 -.338E+02 -.674E+02   0.319E+03 0.420E+02 0.429E+02   -.173E+02 -.823E+01 0.245E+02
   -.336E+03 -.349E+02 -.324E+02   0.352E+03 0.481E+02 0.332E+01   -.157E+02 -.132E+02 0.292E+02
   0.129E+03 -.314E+03 -.281E+02   -.137E+03 0.331E+03 0.110E+01   0.742E+01 -.166E+02 0.270E+02
   0.318E+03 0.234E+02 0.400E+02   -.336E+03 -.350E+02 -.116E+02   0.172E+02 0.117E+02 -.285E+02
   0.585E+02 0.243E+03 0.608E+02   -.567E+02 -.254E+03 -.324E+02   -.172E+01 0.105E+02 -.284E+02
   0.291E+03 0.430E+02 0.216E+03   -.305E+03 -.505E+02 -.213E+03   0.132E+02 0.752E+01 -.291E+01
   0.292E+03 0.286E+02 0.804E+01   -.321E+03 -.380E+02 -.131E+02   0.298E+02 0.945E+01 0.509E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.768E+01
   -.181E+03 0.470E+03 -.526E+02   0.188E+03 -.493E+03 0.585E+02   -.703E+01 0.233E+02 -.597E+01
   -.189E+03 -.211E+03 0.814E+02   0.202E+03 0.213E+03 -.562E+02   -.122E+02 -.216E+01 -.253E+02
   -.246E+03 -.250E+03 0.605E+02   0.265E+03 0.264E+03 -.393E+02   -.198E+02 -.142E+02 -.212E+02
   0.288E+02 -.344E+02 -.907E+02   -.385E+02 0.243E+02 0.940E+02   0.975E+01 0.101E+02 -.333E+01
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.437E+01 0.878E+01   -.178E-11 -.142E-11 -.426E-13   0.118E+02 -.424E+01 -.881E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.61749      4.79005      9.61682         0.055949     -0.067901      0.089621
     -1.38487      5.16091      7.63501        -0.009244     -0.000520      0.026799
     12.10501      2.86645      1.46666        -0.005382      0.032894     -0.001383
      3.09078      7.77728      7.84239         0.061035     -0.024740      0.049926
      3.96887      3.91204      6.21935        -0.017472     -0.008757      0.024034
     -1.28179     10.43208     10.78858         0.070650     -0.002198     -0.038463
      8.39722      6.68082      3.10974         0.006829      0.011916      0.003053
      8.32970      1.44032      3.12237         0.027454      0.062466      0.054042
      8.59760      9.02300     12.71297        -0.013619     -0.020293     -0.029026
     -3.77748     11.46011     12.60533         0.041328     -0.009285     -0.072511
      5.53147      8.83823     12.51339         0.008135      0.008689     -0.024538
      8.48433      9.24621      1.65936        -0.037017      0.006358     -0.010114
      1.60223      2.80619      1.54581         0.005924     -0.050232     -0.012435
     -1.38902      2.60817     12.49536        -0.022440      0.002002     -0.012529
      9.81207      4.13611      3.22852         0.006018     -0.009732     -0.021362
      5.35388      1.36446      2.98017         0.023397      0.002851     -0.018948
      1.62832      5.09112     10.94143        -0.035407      0.046620      0.048930
      8.56621      1.24153      6.15941        -0.010484     -0.023944     -0.015544
     -1.35138     10.52116      7.72515         0.005118      0.035850      0.059214
      5.43958      6.78802      3.14853        -0.022930      0.038362     -0.012229
      1.74793     10.58303     10.91116        -0.038962      0.011655      0.006274
     -2.71068      7.82964     10.70842         0.018065      0.012763      0.034523
      8.48773      6.49529      6.30166        -0.024390      0.017677     -0.006252
     -1.44614      5.05151     10.80230        -0.044043      0.044621      0.022772
      5.48556      1.37982      6.22572        -0.012065     -0.066812      0.037950
      5.48876      6.60902      6.37011         0.010403      0.022941      0.061084
     -2.89546      7.75266      7.55760         0.003128      0.010282     -0.011152
      3.80590      4.07297      3.08675        -0.053400     -0.018527      0.015399
      3.11721      7.80898     11.01727        -0.008478     -0.029892      0.002820
     10.06906      4.00530      6.37617        -0.002529      0.027881     -0.013029
      2.93546      0.09724      1.80324         0.014886      0.008000     -0.054827
      1.60675      5.15039      7.68891         0.016502      0.037314      0.038410
      1.78402     10.42290      7.70248        -0.054766     -0.023038     -0.019777
      1.85770      2.58951     12.54308         0.010020      0.009518      0.012279
      5.24810      9.27052      1.49783         0.031872      0.020066     -0.031946
      4.21620     11.69579     12.28213         0.008247      0.003821     -0.009481
     10.72293      0.25489      1.36483         0.053236     -0.022685     -0.022047
     11.96390      1.11668      1.42257        -0.015940     -0.024487      0.000236
     -1.29423      8.80019     10.60769        -0.013915      0.002192      0.010506
     -0.03565      5.29250     11.32100        -0.056659      0.000614      0.035512
     -1.86257      6.60325      7.09674         0.029567     -0.021985     -0.008476
      2.08060      6.58031      7.31283         0.000170     -0.006566     -0.000052
      6.90942      1.62353      6.70858         0.017663     -0.001391      0.006409
      5.03303     10.46135     12.02568        -0.005162      0.009998     -0.016862
      6.68341      9.66470      1.63374        -0.011902     -0.000537      0.001251
     -5.16580     10.45247     12.60820        -0.027730     -0.005490      0.001408
      8.48851      3.01559      3.24346         0.008264     -0.024482     -0.007865
      4.95371      5.14749      6.59265         0.016022      0.017279     -0.009008
      4.71396      2.98132      2.56488         0.002696      0.015175     -0.000913
      2.34990      9.01560     11.48042        -0.012539      0.042497      0.003314
      0.34479     10.17281      7.31555         0.056968      0.005052      0.001691
      9.15092      5.02645      7.05361         0.009616      0.010569      0.016430
      0.33411      2.54110     12.40159        -0.003163     -0.008970     -0.024795
      2.12118      1.32088      2.25589        -0.009445     -0.018444      0.012375
      6.92668      6.50344      2.42334         0.004997     -0.012761     -0.006643
     11.17605      3.27742      2.65476        -0.022821      0.025436      0.010082
     -2.40366     10.90855     11.79367        -0.057543      0.016567      0.050066
     -1.93805      3.67594     11.19910         0.002105     -0.013513      0.003769
     -2.22708      3.91939      7.05156         0.015774     -0.012669     -0.001197
      4.56282      7.50694      7.24880        -0.007082     -0.025010      0.018618
      4.88715      0.09427      6.74097         0.019840      0.061790     -0.040593
      4.55200      7.79843     11.46525         0.021631     -0.018216      0.003049
      4.73586      8.28740      2.53378        -0.008804     -0.023717     -0.000524
      4.24857      0.10087      2.60025         0.038434      0.002992      0.042196
     -4.13430      7.59270      6.69655        -0.001037     -0.001087     -0.014370
      2.38061      3.73093     11.63640        -0.007685     -0.027266      0.000064
      2.40148      4.02344      2.54401         0.015458      0.003515     -0.011531
      2.92679     11.74278     11.50300        -0.024679      0.001959      0.000991
      8.82343      8.21921      2.98266        -0.028812     -0.017627      0.018473
      2.40751     11.60474      7.00586         0.009362      0.033916     -0.006721
      2.50006      4.14665      6.94246         0.031002     -0.027543      0.023571
     -4.07715      8.28825     11.54388        -0.002420      0.003733     -0.005635
      9.51339      0.79525      2.05856        -0.030112      0.018525      0.007861
     -0.07091      2.95443      1.64691        -0.026744     -0.001197     -0.001502
      0.16917     10.91095     11.32539        -0.025410     -0.010327      0.010593
     -2.36302      6.15112     11.21156        -0.009062     -0.020116     -0.016071
      0.19101      4.97950      7.11094         0.002402     -0.008258      0.002510
      2.57774      9.14419      7.18600        -0.004877      0.011926      0.003455
      4.58991      2.56155      6.82980         0.012898      0.015652      0.015198
      7.13050      8.44076     12.32934         0.004622     -0.000228     -0.016426
      4.35209     10.58892      1.85419         0.005784      0.017025      0.011440
      2.47916      1.31298     12.05450        -0.013744      0.013475     -0.020592
      9.47741      5.64957      2.52521        -0.017086     -0.005554     -0.005645
      6.84777      6.71318      6.99460        -0.017177     -0.003621     -0.018494
      6.94231      1.02618      2.45910        -0.034636      0.001997     -0.013128
     -2.21288      9.06331      7.24936        -0.000173     -0.014870     -0.021529
      2.42710      6.53280     11.42822        -0.008162     -0.009856     -0.005855
      4.34962      5.46026      2.89452         0.009221      0.009690     -0.002650
     11.70723      1.20489     12.18937         0.009570      0.007164      0.006007
     -4.53515     10.59079      2.01889         0.010377      0.000589      0.009773
      9.59141      2.58947      6.63047        -0.014671     -0.037019     -0.008116
     11.67873      3.19875     14.09233         0.023146     -0.005324     -0.001249
     -1.52560     11.06733      9.30494         0.023392     -0.017607     -0.036302
     -1.32093      5.04530      9.22426         0.022271      0.015706      0.046087
      3.11727      7.80871      9.43111        -0.002413     -0.021025     -0.048206
      5.36857      1.51410      4.73848         0.018503      0.024165     -0.015291
      4.82126      8.86792      0.09759         0.005441      0.022525     -0.015212
      3.27439      0.22980      0.33103         0.006945      0.002161     -0.038821
     10.33693      4.34587      4.94740         0.000653     -0.004568      0.007666
      5.31320      7.00430      4.93918         0.011328      0.010926     -0.014728
     -3.19791      7.49869      9.00357         0.003761      0.007527     -0.014151
      1.64678      4.92998      9.16293        -0.008451      0.009668     -0.034534
      3.66069      3.85646      4.66187        -0.008997     -0.017225      0.008571
      3.70088     11.61499     13.81701         0.007349      0.001089     -0.012733
     -4.78262      8.46949      0.05365        -0.002150     -0.002606      0.004315
      8.62162      0.73311      4.53674        -0.001534     -0.015689     -0.022378
      2.03503     10.49129      9.18424        -0.010082     -0.020517     -0.028328
      2.24176      2.93129     13.98053         0.007213     -0.013728      0.016607
      8.15783      6.29342      4.67882         0.002807     -0.017988      0.007496
 -----------------------------------------------------------------------------------
    total drift:                                0.194764      0.124314     -0.034888


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78245682 eV

  energy  without entropy=    -1002.78245682  energy(sigma->0) =    -1002.78245682
 
 d Force = 0.1463463E-03[ 0.108E-03, 0.185E-03]  d Energy = 0.1804617E-03-0.341E-04
 d Force = 0.1425115E+01[ 0.142E+01, 0.143E+01]  d Ewald  = 0.1479988E+01-0.549E-01


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


    POTLOK:  cpu time      2.2619: real time      2.2679


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


 stress matrix after NEB project (eV)
     -0.08218     -0.05810      0.05983
     -0.05865     -0.04366      0.11080
      0.05924      0.11137     -0.13083
  FORCES: max atom, RMS     0.125589    0.041154
  FORCE total and by dimension    0.429664    0.089621
  Stress total and by dimension    0.253691    0.130829


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


    WAVPRE:  cpu time      0.0167: real time      0.0170
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44071.02 KBytes
  max/ min on nodes  :       1711.32        976.87

    ORTHCH:  cpu time      0.1589: real time      0.1593
    POTLOK:  cpu time      2.2489: real time      2.2546
    EDDIAG:  cpu time      0.5823: real time      0.5839
     LOOP+:  cpu time    161.3742: real time    161.8852


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.7943: real time      2.8014
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8014: real time      2.8085

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.7347664E-02  (-0.2675578E+00)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684985 magnetization      -0.0694642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63652.10769006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82033547
  PAW double counting   =     84626.80090091   -92060.01121740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.72631373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77510911 eV

  energy without entropy =    -1002.77510911  energy(sigma->0) =    -1002.77510911


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




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


    TRIAL :  cpu time      3.0241: real time      3.0323
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0252: real time      3.0337

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.8253719E-02  (-0.8253718E-02)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684985 magnetization      -0.0694642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63652.10769006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82033547
  PAW double counting   =     84626.80090091   -92060.01121740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.73456745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78336282 eV

  energy without entropy =    -1002.78336282  energy(sigma->0) =    -1002.78336282


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




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


    TRIAL :  cpu time      3.4904: real time      3.4994
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4915: real time      3.5008

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.6707064E-03  (-0.6707064E-03)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684985 magnetization      -0.0694642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63652.10769006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82033547
  PAW double counting   =     84626.80090091   -92060.01121740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.73523816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78403353 eV

  energy without entropy =    -1002.78403353  energy(sigma->0) =    -1002.78403353


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      3.2884: real time      3.2970
    CORREC:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2905: real time      3.2993

 eigenvalue-minimisations  :  3770
 total energy-change (2. order) :-0.5536014E-04  (-0.5535894E-04)
 number of electron     770.9999945 magnetization       1.0000001
 augmentation part      164.1684985 magnetization      -0.0694642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63652.10769006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82033547
  PAW double counting   =     84626.80090091   -92060.01121740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.73529352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78408889 eV

  energy without entropy =    -1002.78408889  energy(sigma->0) =    -1002.78408889


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2454: real time      3.2541
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      3.3843: real time      3.3937

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.8483708E-05  (-0.8483452E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1705267 magnetization      -0.0691660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63652.10769006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82033547
  PAW double counting   =     84626.80090091   -92060.01121740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.73530200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78409737 eV

  energy without entropy =    -1002.78409737  energy(sigma->0) =    -1002.78409737


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4333
    SETDIJ:  cpu time      1.8171: real time      1.8218
    TRIAL :  cpu time      1.7657: real time      1.7705
    CORREC:  cpu time      3.0539: real time      3.0619
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2091: real time      7.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1844167E-03  (-0.7007790E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687136 magnetization      -0.0692637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63650.50927112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79429578
  PAW double counting   =     84627.15122151   -92060.50371828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.16531655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78391296 eV

  energy without entropy =    -1002.78391296  energy(sigma->0) =    -1002.78391296


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.7833: real time      1.7878
    TRIAL :  cpu time      1.7236: real time      1.7283
    CORREC:  cpu time      3.0805: real time      3.0886
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.1696: real time      7.1887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7714544E-04  (-0.4459536E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1690740 magnetization      -0.0697066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63650.25246335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78360612
  PAW double counting   =     84626.73346050   -92059.91502557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.58244351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78399010 eV

  energy without entropy =    -1002.78399010  energy(sigma->0) =    -1002.78399010


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




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


    POTLOK:  cpu time      0.4375: real time      0.4388
    SETDIJ:  cpu time      1.8168: real time      1.8213
    TRIAL :  cpu time      1.7473: real time      1.7521
    CORREC:  cpu time      3.1220: real time      3.1301
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2645: real time      7.2840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4626101E-03  (-0.1184597E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1686589 magnetization      -0.0695973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.26629055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81648061
  PAW double counting   =     84626.65093895   -92059.89601614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.53844128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78445271 eV

  energy without entropy =    -1002.78445271  energy(sigma->0) =    -1002.78445271


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4500
    SETDIJ:  cpu time      1.7949: real time      1.7995
    TRIAL :  cpu time      1.8384: real time      1.8434
    CORREC:  cpu time      3.0946: real time      3.1028
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3152: real time      7.3350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300020E-03  (-0.8724575E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1699802 magnetization      -0.0691873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.30123250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81569492
  PAW double counting   =     84626.40560144   -92059.58925264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.56426964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78458272 eV

  energy without entropy =    -1002.78458272  energy(sigma->0) =    -1002.78458272


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4376: real time      0.4386
    SETDIJ:  cpu time      1.7914: real time      1.7960
    TRIAL :  cpu time      1.8779: real time      1.8830
    CORREC:  cpu time      3.0924: real time      3.1005
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3398: real time      7.3591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9915794E-04  (-0.1247372E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1720153 magnetization      -0.0689760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.43101922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81738557
  PAW double counting   =     84626.40042745   -92059.64802477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.37232661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78468187 eV

  energy without entropy =    -1002.78468187  energy(sigma->0) =    -1002.78468187


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4339
    SETDIJ:  cpu time      1.8149: real time      1.8194
    TRIAL :  cpu time      1.7281: real time      1.7329
    CORREC:  cpu time      3.0923: real time      3.1005
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.2104: real time      7.2297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234965E-03  (-0.3636880E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1714051 magnetization      -0.0691121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.57969473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81602489
  PAW double counting   =     84626.46943534   -92059.82980262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.10964396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78480537 eV

  energy without entropy =    -1002.78480537  energy(sigma->0) =    -1002.78480537


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4600
    SETDIJ:  cpu time      1.7959: real time      1.8005
    TRIAL :  cpu time      1.8521: real time      1.8570
    CORREC:  cpu time      3.1499: real time      3.1585
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4034: real time      7.4235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726955E-04  (-0.2650842E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1701926 magnetization      -0.0694108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.51869203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81123056
  PAW double counting   =     84626.39714392   -92059.71328117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.21011963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78484264 eV

  energy without entropy =    -1002.78484264  energy(sigma->0) =    -1002.78484264


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4887: real time      0.4899
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.7987: real time      1.8037
    CORREC:  cpu time      3.1733: real time      3.1817
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3944: real time      7.4166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2023623E-04  (-0.2520805E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1689071 magnetization      -0.0696167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.52827289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81041448
  PAW double counting   =     84626.46075370   -92059.73398474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24264913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78486288 eV

  energy without entropy =    -1002.78486288  energy(sigma->0) =    -1002.78486288


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4319: real time      0.4331
    SETDIJ:  cpu time      1.8016: real time      1.8061
    TRIAL :  cpu time      1.7541: real time      1.7591
    CORREC:  cpu time      3.1026: real time      3.1108
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2283: real time      7.2480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784433E-04  (-0.1921410E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1677574 magnetization      -0.0695559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.56467852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81116356
  PAW double counting   =     84626.57271942   -92059.81281296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24014792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78488072 eV

  energy without entropy =    -1002.78488072  energy(sigma->0) =    -1002.78488072


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




--------------------------------------- Iteration      8(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4329
    SETDIJ:  cpu time      1.7729: real time      1.7775
    TRIAL :  cpu time      1.7260: real time      1.7307
    CORREC:  cpu time      3.0976: real time      3.1059
    CHARGE:  cpu time      0.1564: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.1854: real time      7.2052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1777142E-04  (-0.2176600E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1674162 magnetization      -0.0693009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.51258133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80885024
  PAW double counting   =     84626.55934664   -92059.74918869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.34020106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78489849 eV

  energy without entropy =    -1002.78489849  energy(sigma->0) =    -1002.78489849


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




--------------------------------------- Iteration      8(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4356
    SETDIJ:  cpu time      1.7900: real time      1.7946
    TRIAL :  cpu time      1.8298: real time      1.8349
    CORREC:  cpu time      3.1059: real time      3.1141
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3070: real time      7.3267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104994E-04  (-0.1543881E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1677675 magnetization      -0.0691833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.50190435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80836898
  PAW double counting   =     84626.59152624   -92059.78844587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.34334024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78491954 eV

  energy without entropy =    -1002.78491954  energy(sigma->0) =    -1002.78491954


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




--------------------------------------- Iteration      8(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5005: real time      0.5017
    SETDIJ:  cpu time      1.8018: real time      1.8064
    TRIAL :  cpu time      1.8014: real time      1.8064
    CORREC:  cpu time      3.1653: real time      3.1737
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.4073: real time      7.4273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805507E-04  (-0.9401674E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1680678 magnetization      -0.0692389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.48308160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80786493
  PAW double counting   =     84626.59404074   -92059.82764542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32499196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78493760 eV

  energy without entropy =    -1002.78493760  energy(sigma->0) =    -1002.78493760


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




--------------------------------------- Iteration      8(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4337
    SETDIJ:  cpu time      1.8166: real time      1.8212
    TRIAL :  cpu time      1.7934: real time      1.7982
    CORREC:  cpu time      3.1327: real time      3.1411
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3130: real time      7.3329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725410E-04  (-0.1188959E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684807 magnetization      -0.0695739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.43825353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80639034
  PAW double counting   =     84626.54024389   -92059.78848731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35372394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78495485 eV

  energy without entropy =    -1002.78495485  energy(sigma->0) =    -1002.78495485


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




--------------------------------------- Iteration      8(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4317: real time      0.4327
    SETDIJ:  cpu time      1.8020: real time      1.8066
    TRIAL :  cpu time      1.7282: real time      1.7331
    CORREC:  cpu time      3.0595: real time      3.0677
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1599: real time      7.1793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8039700E-05  (-0.1456489E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1685511 magnetization      -0.0695163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.38759448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80487426
  PAW double counting   =     84626.42836643   -92059.67835781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.40112700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78496289 eV

  energy without entropy =    -1002.78496289  energy(sigma->0) =    -1002.78496289


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




--------------------------------------- Iteration      8(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4344
    SETDIJ:  cpu time      1.7709: real time      1.7755
    TRIAL :  cpu time      1.8271: real time      1.8322
    CORREC:  cpu time      3.1009: real time      3.1092
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.2919: real time      7.3116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1354302E-04  (-0.1012709E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683081 magnetization      -0.0693769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.42840909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80647611
  PAW double counting   =     84626.46297174   -92059.72183008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35306082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78497643 eV

  energy without entropy =    -1002.78497643  energy(sigma->0) =    -1002.78497643


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




--------------------------------------- Iteration      8(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4760
    SETDIJ:  cpu time      1.8336: real time      1.8383
    TRIAL :  cpu time      1.7705: real time      1.7752
    CORREC:  cpu time      3.1670: real time      3.1754
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.3836: real time      7.4034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9949974E-05  (-0.9032291E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1679640 magnetization      -0.0692846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.45132410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80739940
  PAW double counting   =     84626.45175651   -92059.69075005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35094385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78498638 eV

  energy without entropy =    -1002.78498638  energy(sigma->0) =    -1002.78498638


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




--------------------------------------- Iteration      8(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.7755: real time      1.7800
    TRIAL :  cpu time      1.7382: real time      1.7433
    CORREC:  cpu time      3.1712: real time      3.1795
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2549: real time      7.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9033436E-05  (-0.5439230E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1680674 magnetization      -0.0693673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.46594388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80805650
  PAW double counting   =     84626.41417653   -92059.62026103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36989924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78499542 eV

  energy without entropy =    -1002.78499542  energy(sigma->0) =    -1002.78499542


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




--------------------------------------- Iteration      8(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4319: real time      0.4330
    SETDIJ:  cpu time      1.8019: real time      1.8065
    TRIAL :  cpu time      1.7321: real time      1.7371
    CORREC:  cpu time      3.0554: real time      3.0635
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1594: real time      7.1791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5420865E-05  (-0.2181028E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1681949 magnetization      -0.0694505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.50449697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80968043
  PAW double counting   =     84626.42434111   -92059.63314896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.33025216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78500084 eV

  energy without entropy =    -1002.78500084  energy(sigma->0) =    -1002.78500084


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




--------------------------------------- Iteration      8(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4335
    SETDIJ:  cpu time      1.7765: real time      1.7811
    TRIAL :  cpu time      1.7532: real time      1.7581
    CORREC:  cpu time      3.1109: real time      3.1193
    CHARGE:  cpu time      0.1468: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.2206: real time      7.2403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2189001E-05  (-0.2695932E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1685320 magnetization      -0.0695487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.51503323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81017237
  PAW double counting   =     84626.41520843   -92059.62681108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.31741522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78500303 eV

  energy without entropy =    -1002.78500303  energy(sigma->0) =    -1002.78500303


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




--------------------------------------- Iteration      8(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4499
    SETDIJ:  cpu time      1.9301: real time      1.9350
    TRIAL :  cpu time      1.7977: real time      1.8024
    CORREC:  cpu time      2.6224: real time      2.6292
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      6.9471: real time      6.9657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4188900E-05  ( 0.3787990E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1688262 magnetization      -0.0695510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.53381402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81102893
  PAW double counting   =     84626.40041885   -92059.62414634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.28737033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78500722 eV

  energy without entropy =    -1002.78500722  energy(sigma->0) =    -1002.78500722


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




--------------------------------------- Iteration      8(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4620
    SETDIJ:  cpu time      1.7771: real time      1.7817
    TRIAL :  cpu time      1.7720: real time      1.7767
    CORREC:  cpu time      3.0848: real time      3.0930
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2329: real time      7.2526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3408815E-05  (-0.4898436E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1690214 magnetization      -0.0693081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.56585969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81234035
  PAW double counting   =     84626.41581986   -92059.65613608
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24005077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78501062 eV

  energy without entropy =    -1002.78501062  energy(sigma->0) =    -1002.78501062


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




--------------------------------------- Iteration      8(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4372: real time      0.4383
    SETDIJ:  cpu time      1.7859: real time      1.7905
    TRIAL :  cpu time      1.7294: real time      1.7340
    CORREC:  cpu time      3.0620: real time      3.0703
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1525: real time      7.1717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2986344E-06  (-0.5014460E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1688996 magnetization      -0.0693713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.60763389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81393876
  PAW double counting   =     84626.43499915   -92059.68466991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19052014
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78501033 eV

  energy without entropy =    -1002.78501033  energy(sigma->0) =    -1002.78501033


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




--------------------------------------- Iteration      8(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4362
    SETDIJ:  cpu time      1.7821: real time      1.7866
    TRIAL :  cpu time      1.7533: real time      1.7582
    CORREC:  cpu time      3.1019: real time      3.1101
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.2158: real time      7.2352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4545640E-05  (-0.4956406E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1688457 magnetization      -0.0693964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.59967222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81359617
  PAW double counting   =     84626.43356829   -92059.67631418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.20506864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78501487 eV

  energy without entropy =    -1002.78501487  energy(sigma->0) =    -1002.78501487


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




--------------------------------------- Iteration      8(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.7968: real time      1.8014
    TRIAL :  cpu time      1.7857: real time      1.7907
    CORREC:  cpu time      3.1706: real time      3.1790
    CHARGE:  cpu time      0.1599: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3485: real time      7.3684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7658673E-07  (-0.1607134E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1688162 magnetization      -0.0694059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.59739399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81348873
  PAW double counting   =     84626.43563994   -92059.67588156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.20974378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78501495 eV

  energy without entropy =    -1002.78501495  energy(sigma->0) =    -1002.78501495


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




--------------------------------------- Iteration      8(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5137: real time      0.5151
    SETDIJ:  cpu time      1.7857: real time      1.7903
    TRIAL :  cpu time      1.7279: real time      1.7325
    CORREC:  cpu time      3.1041: real time      3.1124
    EDDIAG:  cpu time      0.4673: real time      0.4686
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.7445: real time      7.7657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7265771E-07  (-0.9177788E-07)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687942 magnetization      -0.0694118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01068805
  Ewald energy   TEWEN  =     -6032.83865395
  -Hartree energ DENC   =    -63651.59600539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81342243
  PAW double counting   =     84626.43689868   -92059.67580090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.21240540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78501488 eV

  energy without entropy =    -1002.78501488  energy(sigma->0) =    -1002.78501488


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


  average scaling for gradient   0.2080


 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 -86.7812       2 -54.9012       3 -51.8295       4 -55.2435       5 -55.1958
       6 -50.7587       7 -50.6343       8 -52.0833       9 -50.2699      10-103.6968
      11-105.2034      12-103.9218      13-104.8478      14-105.3926      15-103.9634
      16-105.2337      17-106.3402      18-105.7771      19-105.4394      20-105.5032
      21-105.3594      22-104.3079      23-105.5176      24 -85.3689      25 -85.5109
      26 -86.4119      27 -85.3126      28 -85.3669      29 -85.7433      30 -85.2931
      31 -83.7925      32 -87.3298      33 -85.5752      34 -84.4533      35 -85.3055
      36 -85.5283      37 -86.2923      38-126.0568      39-122.9862      40-125.6410
      41-126.6099      42-127.8889      43-125.5845      44-125.4556      45-124.9824
      46-122.3330      47-123.3919      48-127.4146      49-125.3403      50-125.6414
      51-125.5907      52-125.3888      53-124.9130      54-124.2467      55-123.0778
      56-123.3224      57-122.5678      58-125.4018      59-126.5654      60-127.3256
      61-125.4599      62-125.5782      63-125.3411      64-124.2489      65-125.3831
      66-125.1148      67-125.1511      68-125.4525      69-122.5394      70-125.5647
      71-127.7932      72-122.5194      73-126.2382      74-123.6611      75-123.1395
      76-125.0426      77-127.6529      78-126.8553      79-126.8004      80-122.8194
      81-126.9661      82-124.3174      83-122.5748      84-126.0201      85-123.6226
      86-125.4576      87-125.9194      88-125.4540      89-125.5248      90-124.0180
      91-125.5645      92-123.7061      93-123.1202      94-126.7932      95-127.1910
      96-125.4556      97-125.3518      98-123.9603      99-124.9414     100-126.0990
     101-125.0677     102-126.9860     103-126.7785     104-127.0932     105-122.3051
     106-123.9105     107-125.6408     108-124.7027     109-123.3243
 
 
 
 E-fermi :  -0.0949     XC(G=0):  -6.7212     alpha+bet : -6.1683

 Fermi energy:        -0.0948773480

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1969      1.00000
      2    -141.1523      1.00000
      3    -140.8537      1.00000
      4    -138.0185      1.00000
      5    -137.7524      1.00000
      6    -136.6922      1.00000
      7    -136.5606      1.00000
      8    -136.1994      1.00000
      9    -114.0175      1.00000
     10    -107.1656      1.00000
     11    -106.6030      1.00000
     12    -106.3420      1.00000
     13    -106.3290      1.00000
     14    -106.2615      1.00000
     15    -106.2170      1.00000
     16    -106.1804      1.00000
     17    -106.0560      1.00000
     18    -106.0264      1.00000
     19    -105.6702      1.00000
     20    -105.1296      1.00000
     21    -104.7851      1.00000
     22    -104.7490      1.00000
     23    -104.5196      1.00000
     24     -95.4416      1.00000
     25     -95.4131      1.00000
     26     -95.3977      1.00000
     27     -95.3924      1.00000
     28     -95.3758      1.00000
     29     -95.3444      1.00000
     30     -95.1041      1.00000
     31     -95.0664      1.00000
     32     -95.0511      1.00000
     33     -92.3113      1.00000
     34     -92.2014      1.00000
     35     -92.1876      1.00000
     36     -92.0465      1.00000
     37     -91.9353      1.00000
     38     -91.9173      1.00000
     39     -90.9180      1.00000
     40     -90.9085      1.00000
     41     -90.8940      1.00000
     42     -90.8069      1.00000
     43     -90.7741      1.00000
     44     -90.7452      1.00000
     45     -90.4259      1.00000
     46     -90.4150      1.00000
     47     -90.4033      1.00000
     48     -69.9747      1.00000
     49     -69.9484      1.00000
     50     -69.9231      1.00000
     51     -66.9354      1.00000
     52     -66.8874      1.00000
     53     -66.8586      1.00000
     54     -66.3558      1.00000
     55     -66.3412      1.00000
     56     -66.2953      1.00000
     57     -66.1029      1.00000
     58     -66.0985      1.00000
     59     -66.0831      1.00000
     60     -66.0555      1.00000
     61     -66.0260      1.00000
     62     -66.0234      1.00000
     63     -66.0097      1.00000
     64     -66.0010      1.00000
     65     -65.9692      1.00000
     66     -65.9592      1.00000
     67     -65.9453      1.00000
     68     -65.9445      1.00000
     69     -65.9305      1.00000
     70     -65.9079      1.00000
     71     -65.8504      1.00000
     72     -65.8365      1.00000
     73     -65.7931      1.00000
     74     -65.7809      1.00000
     75     -65.7705      1.00000
     76     -65.7356      1.00000
     77     -65.6975      1.00000
     78     -65.4229      1.00000
     79     -65.3989      1.00000
     80     -65.3743      1.00000
     81     -64.9102      1.00000
     82     -64.8681      1.00000
     83     -64.7947      1.00000
     84     -64.5643      1.00000
     85     -64.5280      1.00000
     86     -64.5118      1.00000
     87     -64.4797      1.00000
     88     -64.4641      1.00000
     89     -64.4195      1.00000
     90     -64.2859      1.00000
     91     -64.2545      1.00000
     92     -64.2025      1.00000
     93     -26.6721      1.00000
     94     -25.8831      1.00000
     95     -25.8605      1.00000
     96     -25.3615      1.00000
     97     -25.1205      1.00000
     98     -25.0591      1.00000
     99     -25.0178      1.00000
    100     -24.8212      1.00000
    101     -24.7390      1.00000
    102     -24.7286      1.00000
    103     -24.5840      1.00000
    104     -24.5741      1.00000
    105     -24.4370      1.00000
    106     -24.1682      1.00000
    107     -23.9900      1.00000
    108     -23.9129      1.00000
    109     -23.7815      1.00000
    110     -23.4623      1.00000
    111     -23.2626      1.00000
    112     -23.1980      1.00000
    113     -23.1501      1.00000
    114     -23.1308      1.00000
    115     -23.0715      1.00000
    116     -23.0252      1.00000
    117     -22.9966      1.00000
    118     -22.9626      1.00000
    119     -22.8421      1.00000
    120     -22.8048      1.00000
    121     -22.7691      1.00000
    122     -22.6837      1.00000
    123     -22.5395      1.00000
    124     -22.4191      1.00000
    125     -22.3278      1.00000
    126     -22.2574      1.00000
    127     -22.2264      1.00000
    128     -22.1726      1.00000
    129     -22.1228      1.00000
    130     -22.1094      1.00000
    131     -22.1067      1.00000
    132     -22.0890      1.00000
    133     -22.0395      1.00000
    134     -22.0079      1.00000
    135     -21.9752      1.00000
    136     -21.9359      1.00000
    137     -21.9037      1.00000
    138     -21.7981      1.00000
    139     -21.7580      1.00000
    140     -21.7330      1.00000
    141     -21.5326      1.00000
    142     -21.3363      1.00000
    143     -21.1597      1.00000
    144     -20.8521      1.00000
    145     -20.8054      1.00000
    146     -20.7498      1.00000
    147     -20.6716      1.00000
    148     -20.6116      1.00000
    149     -20.3919      1.00000
    150     -20.3416      1.00000
    151     -19.9623      1.00000
    152     -19.9007      1.00000
    153     -19.8815      1.00000
    154     -19.7936      1.00000
    155     -19.5454      1.00000
    156     -19.3181      1.00000
    157     -19.2907      1.00000
    158     -19.1221      1.00000
    159     -18.9830      1.00000
    160     -18.8813      1.00000
    161     -18.8221      1.00000
    162     -18.7895      1.00000
    163     -18.5848      1.00000
    164     -18.4094      1.00000
    165     -15.1598      1.00000
    166     -14.3564      1.00000
    167     -14.1131      1.00000
    168     -13.9141      1.00000
    169     -13.4023      1.00000
    170     -12.9249      1.00000
    171     -12.8033      1.00000
    172     -12.6334      1.00000
    173     -12.4448      1.00000
    174     -12.3183      1.00000
    175     -12.1248      1.00000
    176     -11.9758      1.00000
    177     -11.6397      1.00000
    178     -11.6313      1.00000
    179     -11.4732      1.00000
    180     -11.3580      1.00000
    181     -10.9956      1.00000
    182     -10.8226      1.00000
    183     -10.7126      1.00000
    184     -10.6665      1.00000
    185     -10.4918      1.00000
    186     -10.4207      1.00000
    187     -10.3516      1.00000
    188     -10.2508      1.00000
    189     -10.1318      1.00000
    190     -10.0954      1.00000
    191     -10.0074      1.00000
    192      -9.8715      1.00000
    193      -9.7818      1.00000
    194      -9.6721      1.00000
    195      -9.5860      1.00000
    196      -9.4996      1.00000
    197      -9.3929      1.00000
    198      -9.3351      1.00000
    199      -9.2718      1.00000
    200      -9.1321      1.00000
    201      -9.0439      1.00000
    202      -9.0092      1.00000
    203      -8.9951      1.00000
    204      -8.9197      1.00000
    205      -8.9120      1.00000
    206      -8.8793      1.00000
    207      -8.8461      1.00000
    208      -8.7897      1.00000
    209      -8.6915      1.00000
    210      -8.6363      1.00000
    211      -8.5618      1.00000
    212      -8.5447      1.00000
    213      -8.5174      1.00000
    214      -8.3744      1.00000
    215      -8.3573      1.00000
    216      -8.3028      1.00000
    217      -8.1114      1.00000
    218      -8.0494      1.00000
    219      -7.9544      1.00000
    220      -7.8746      1.00000
    221      -7.8468      1.00000
    222      -7.7688      1.00000
    223      -7.7189      1.00000
    224      -7.6843      1.00000
    225      -7.6601      1.00000
    226      -7.5957      1.00000
    227      -7.5604      1.00000
    228      -7.5188      1.00000
    229      -7.4576      1.00000
    230      -7.4191      1.00000
    231      -7.4114      1.00000
    232      -7.3438      1.00000
    233      -7.3338      1.00000
    234      -7.2850      1.00000
    235      -7.1749      1.00000
    236      -7.0972      1.00000
    237      -6.9982      1.00000
    238      -6.8776      1.00000
    239      -6.8544      1.00000
    240      -6.8163      1.00000
    241      -6.7376      1.00000
    242      -6.6972      1.00000
    243      -6.6329      1.00000
    244      -6.5877      1.00000
    245      -6.5397      1.00000
    246      -6.5054      1.00000
    247      -6.4722      1.00000
    248      -6.4042      1.00000
    249      -6.3838      1.00000
    250      -6.3616      1.00000
    251      -6.2804      1.00000
    252      -6.2526      1.00000
    253      -6.2316      1.00000
    254      -6.1951      1.00000
    255      -6.1570      1.00000
    256      -6.1340      1.00000
    257      -6.1018      1.00000
    258      -6.0771      1.00000
    259      -6.0246      1.00000
    260      -6.0051      1.00000
    261      -5.9915      1.00000
    262      -5.9676      1.00000
    263      -5.9401      1.00000
    264      -5.9260      1.00000
    265      -5.8894      1.00000
    266      -5.8642      1.00000
    267      -5.8438      1.00000
    268      -5.8307      1.00000
    269      -5.7919      1.00000
    270      -5.7718      1.00000
    271      -5.7507      1.00000
    272      -5.7117      1.00000
    273      -5.6824      1.00000
    274      -5.6569      1.00000
    275      -5.6330      1.00000
    276      -5.6043      1.00000
    277      -5.5919      1.00000
    278      -5.5738      1.00000
    279      -5.5396      1.00000
    280      -5.5120      1.00000
    281      -5.4795      1.00000
    282      -5.4507      1.00000
    283      -5.4352      1.00000
    284      -5.4141      1.00000
    285      -5.3849      1.00000
    286      -5.3695      1.00000
    287      -5.3582      1.00000
    288      -5.3400      1.00000
    289      -5.3262      1.00000
    290      -5.2815      1.00000
    291      -5.2708      1.00000
    292      -5.2368      1.00000
    293      -5.1777      1.00000
    294      -5.1384      1.00000
    295      -5.1249      1.00000
    296      -5.0918      1.00000
    297      -5.0435      1.00000
    298      -4.9940      1.00000
    299      -4.9781      1.00000
    300      -4.9199      1.00000
    301      -4.8581      1.00000
    302      -4.8396      1.00000
    303      -4.8070      1.00000
    304      -4.7168      1.00000
    305      -4.7047      1.00000
    306      -4.6590      1.00000
    307      -4.6326      1.00000
    308      -4.5380      1.00000
    309      -4.5174      1.00000
    310      -4.5014      1.00000
    311      -4.4473      1.00000
    312      -4.4242      1.00000
    313      -4.3842      1.00000
    314      -4.3688      1.00000
    315      -4.3460      1.00000
    316      -4.3046      1.00000
    317      -4.2857      1.00000
    318      -4.2578      1.00000
    319      -4.2421      1.00000
    320      -4.1814      1.00000
    321      -4.1539      1.00000
    322      -4.1186      1.00000
    323      -4.0851      1.00000
    324      -4.0615      1.00000
    325      -4.0391      1.00000
    326      -3.9723      1.00000
    327      -3.9324      1.00000
    328      -3.9245      1.00000
    329      -3.8936      1.00000
    330      -3.8797      1.00000
    331      -3.8583      1.00000
    332      -3.8305      1.00000
    333      -3.8278      1.00000
    334      -3.8093      1.00000
    335      -3.7619      1.00000
    336      -3.7360      1.00000
    337      -3.7060      1.00000
    338      -3.6972      1.00000
    339      -3.6461      1.00000
    340      -3.6338      1.00000
    341      -3.6034      1.00000
    342      -3.5782      1.00000
    343      -3.5046      1.00000
    344      -3.4801      1.00000
    345      -3.4176      1.00000
    346      -3.3523      1.00000
    347      -3.3326      1.00000
    348      -3.2875      1.00000
    349      -3.2340      1.00000
    350      -3.1561      1.00000
    351      -3.1528      1.00000
    352      -3.0870      1.00000
    353      -3.0815      1.00000
    354      -2.9974      1.00000
    355      -2.9231      1.00000
    356      -2.9087      1.00000
    357      -2.8668      1.00000
    358      -2.8029      1.00000
    359      -2.7817      1.00000
    360      -2.7639      1.00000
    361      -2.7162      1.00000
    362      -2.6832      1.00000
    363      -2.5658      1.00000
    364      -2.4975      1.00000
    365      -2.4771      1.00000
    366      -2.4319      1.00000
    367      -2.3769      1.00000
    368      -2.3394      1.00000
    369      -2.3091      1.00000
    370      -2.2191      1.00000
    371      -2.1436      1.00000
    372      -1.8759      1.00000
    373      -1.8130      1.00000
    374      -1.7870      1.00000
    375      -1.6509      1.00000
    376      -1.6288      1.00000
    377      -1.4874      1.00000
    378      -1.4437      1.00000
    379      -1.3038      1.00000
    380      -1.0381      1.00000
    381      -0.7983      1.00000
    382      -0.7727      1.00000
    383      -0.7430      1.00000
    384      -0.7381      1.00000
    385      -0.7250      1.00000
    386      -0.4524      1.00000
    387       3.1394      0.00000
    388       3.7181      0.00000
    389       3.8345      0.00000
    390       3.9273      0.00000
    391       4.3058      0.00000
    392       4.5314      0.00000
    393       4.6319      0.00000
    394       4.7789      0.00000
    395       4.8451      0.00000
    396       4.9037      0.00000
    397       4.9443      0.00000
    398       5.0475      0.00000
    399       5.1931      0.00000
    400       5.2333      0.00000
    401       5.4555      0.00000
    402       5.4916      0.00000
    403       5.4966      0.00000
    404       5.5592      0.00000
    405       5.6656      0.00000
    406       5.7125      0.00000
    407       5.7580      0.00000
    408       5.7714      0.00000
    409       5.9123      0.00000
    410       5.9616      0.00000
    411       5.9645      0.00000
    412       6.0092      0.00000
    413       6.0410      0.00000
    414       6.0970      0.00000
    415       6.1225      0.00000
    416       6.1926      0.00000
    417       6.2106      0.00000
    418       6.2780      0.00000
    419       6.3193      0.00000
    420       6.3750      0.00000
    421       6.4083      0.00000
    422       6.4621      0.00000
    423       6.5015      0.00000
    424       6.5346      0.00000
    425       6.5851      0.00000
    426       6.6155      0.00000
    427       6.6862      0.00000
    428       6.7057      0.00000
    429       6.7777      0.00000
    430       6.8302      0.00000
    431       6.8895      0.00000
    432       6.9360      0.00000
    433       6.9509      0.00000
    434       6.9904      0.00000
    435       6.9963      0.00000
    436       7.0866      0.00000
    437       7.1017      0.00000
    438       7.1556      0.00000
    439       7.1900      0.00000
    440       7.2471      0.00000
    441       7.2720      0.00000
    442       7.2876      0.00000
    443       7.3438      0.00000
    444       7.3686      0.00000
    445       7.3914      0.00000
    446       7.4331      0.00000
    447       7.4344      0.00000
    448       7.4721      0.00000
    449       7.4904      0.00000
    450       7.5248      0.00000
    451       7.5456      0.00000
    452       7.5760      0.00000
    453       7.5829      0.00000
    454       7.6215      0.00000
    455       7.6624      0.00000
    456       7.7028      0.00000
    457       7.7498      0.00000
    458       7.7651      0.00000
    459       7.7761      0.00000
    460       7.8057      0.00000
    461       7.8309      0.00000
    462       7.8692      0.00000
    463       7.8941      0.00000
    464       7.9249      0.00000
    465       7.9477      0.00000
    466       7.9926      0.00000
    467       8.0107      0.00000
    468       8.0303      0.00000
    469       8.0949      0.00000
    470       8.1259      0.00000
    471       8.1536      0.00000
    472       8.1627      0.00000
    473       8.2119      0.00000
    474       8.2256      0.00000
    475       8.2369      0.00000
    476       8.2814      0.00000
    477       8.3082      0.00000
    478       8.3414      0.00000
    479       8.3638      0.00000
    480       8.3999      0.00000
    481       8.4221      0.00000
    482       8.4406      0.00000
    483       8.4830      0.00000
    484       8.5388      0.00000
    485       8.5862      0.00000
    486       8.6211      0.00000
    487       8.6357      0.00000
    488       8.6843      0.00000
    489       8.7030      0.00000
    490       8.7376      0.00000
    491       8.7529      0.00000
    492       8.7671      0.00000
    493       8.7988      0.00000
    494       8.8702      0.00000
    495       8.8938      0.00000
    496       8.9084      0.00000
    497       8.9503      0.00000
    498       8.9988      0.00000
    499       9.0102      0.00000
    500       9.0886      0.00000
    501       9.0997      0.00000
    502       9.1274      0.00000
    503       9.1451      0.00000
    504       9.1842      0.00000
    505       9.2101      0.00000
    506       9.2440      0.00000
    507       9.2651      0.00000
    508       9.2909      0.00000
    509       9.3500      0.00000
    510       9.4370      0.00000
    511       9.4601      0.00000
    512       9.4672      0.00000
    513       9.4850      0.00000
    514       9.5043      0.00000
    515       9.5168      0.00000
    516       9.6019      0.00000
    517       9.6299      0.00000
    518       9.6681      0.00000
    519       9.7431      0.00000
    520       9.7801      0.00000
 Fermi energy:        -0.0948773480

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1970      1.00000
      2    -141.1520      1.00000
      3    -140.8537      1.00000
      4    -138.0185      1.00000
      5    -137.7524      1.00000
      6    -136.6923      1.00000
      7    -136.5606      1.00000
      8    -136.1994      1.00000
      9    -114.1024      1.00000
     10    -107.1656      1.00000
     11    -106.6030      1.00000
     12    -106.3420      1.00000
     13    -106.3290      1.00000
     14    -106.2615      1.00000
     15    -106.2170      1.00000
     16    -106.1804      1.00000
     17    -106.0560      1.00000
     18    -106.0264      1.00000
     19    -105.6702      1.00000
     20    -105.1296      1.00000
     21    -104.7851      1.00000
     22    -104.7490      1.00000
     23    -104.5196      1.00000
     24     -95.4417      1.00000
     25     -95.4132      1.00000
     26     -95.3978      1.00000
     27     -95.3925      1.00000
     28     -95.3762      1.00000
     29     -95.3446      1.00000
     30     -95.1041      1.00000
     31     -95.0664      1.00000
     32     -95.0511      1.00000
     33     -92.3113      1.00000
     34     -92.2014      1.00000
     35     -92.1876      1.00000
     36     -92.0465      1.00000
     37     -91.9353      1.00000
     38     -91.9173      1.00000
     39     -90.9180      1.00000
     40     -90.9085      1.00000
     41     -90.8940      1.00000
     42     -90.8069      1.00000
     43     -90.7741      1.00000
     44     -90.7452      1.00000
     45     -90.4259      1.00000
     46     -90.4150      1.00000
     47     -90.4033      1.00000
     48     -70.0197      1.00000
     49     -70.0123      1.00000
     50     -69.9979      1.00000
     51     -66.9353      1.00000
     52     -66.8872      1.00000
     53     -66.8585      1.00000
     54     -66.3558      1.00000
     55     -66.3412      1.00000
     56     -66.2953      1.00000
     57     -66.1029      1.00000
     58     -66.0985      1.00000
     59     -66.0831      1.00000
     60     -66.0555      1.00000
     61     -66.0260      1.00000
     62     -66.0234      1.00000
     63     -66.0097      1.00000
     64     -66.0010      1.00000
     65     -65.9692      1.00000
     66     -65.9592      1.00000
     67     -65.9453      1.00000
     68     -65.9445      1.00000
     69     -65.9305      1.00000
     70     -65.9079      1.00000
     71     -65.8504      1.00000
     72     -65.8365      1.00000
     73     -65.7930      1.00000
     74     -65.7809      1.00000
     75     -65.7705      1.00000
     76     -65.7356      1.00000
     77     -65.6974      1.00000
     78     -65.4228      1.00000
     79     -65.3989      1.00000
     80     -65.3743      1.00000
     81     -64.9102      1.00000
     82     -64.8681      1.00000
     83     -64.7947      1.00000
     84     -64.5643      1.00000
     85     -64.5280      1.00000
     86     -64.5118      1.00000
     87     -64.4797      1.00000
     88     -64.4641      1.00000
     89     -64.4195      1.00000
     90     -64.2859      1.00000
     91     -64.2545      1.00000
     92     -64.2025      1.00000
     93     -26.6651      1.00000
     94     -25.8830      1.00000
     95     -25.8516      1.00000
     96     -25.3551      1.00000
     97     -25.1187      1.00000
     98     -25.0565      1.00000
     99     -25.0156      1.00000
    100     -24.8211      1.00000
    101     -24.7382      1.00000
    102     -24.7278      1.00000
    103     -24.5839      1.00000
    104     -24.5689      1.00000
    105     -24.4331      1.00000
    106     -24.1681      1.00000
    107     -23.9756      1.00000
    108     -23.8919      1.00000
    109     -23.7741      1.00000
    110     -23.4541      1.00000
    111     -23.2554      1.00000
    112     -23.1974      1.00000
    113     -23.1494      1.00000
    114     -23.1302      1.00000
    115     -23.0685      1.00000
    116     -23.0222      1.00000
    117     -22.9965      1.00000
    118     -22.9625      1.00000
    119     -22.8407      1.00000
    120     -22.8034      1.00000
    121     -22.7683      1.00000
    122     -22.6837      1.00000
    123     -22.5311      1.00000
    124     -22.4163      1.00000
    125     -22.3278      1.00000
    126     -22.2564      1.00000
    127     -22.2261      1.00000
    128     -22.1720      1.00000
    129     -22.1227      1.00000
    130     -22.1086      1.00000
    131     -22.1061      1.00000
    132     -22.0890      1.00000
    133     -22.0393      1.00000
    134     -22.0078      1.00000
    135     -21.9752      1.00000
    136     -21.9358      1.00000
    137     -21.9036      1.00000
    138     -21.7980      1.00000
    139     -21.7580      1.00000
    140     -21.7330      1.00000
    141     -21.5230      1.00000
    142     -21.3350      1.00000
    143     -21.1593      1.00000
    144     -20.8521      1.00000
    145     -20.8053      1.00000
    146     -20.7497      1.00000
    147     -20.6716      1.00000
    148     -20.6116      1.00000
    149     -20.3918      1.00000
    150     -20.3416      1.00000
    151     -19.9623      1.00000
    152     -19.9007      1.00000
    153     -19.8814      1.00000
    154     -19.7935      1.00000
    155     -19.5454      1.00000
    156     -19.3179      1.00000
    157     -19.2907      1.00000
    158     -19.1221      1.00000
    159     -18.9829      1.00000
    160     -18.8813      1.00000
    161     -18.8221      1.00000
    162     -18.7896      1.00000
    163     -18.5848      1.00000
    164     -18.4094      1.00000
    165     -15.1555      1.00000
    166     -14.3563      1.00000
    167     -14.1090      1.00000
    168     -13.9095      1.00000
    169     -13.3996      1.00000
    170     -12.9204      1.00000
    171     -12.8031      1.00000
    172     -12.6312      1.00000
    173     -12.4426      1.00000
    174     -12.3174      1.00000
    175     -12.1245      1.00000
    176     -11.9728      1.00000
    177     -11.6319      1.00000
    178     -11.6246      1.00000
    179     -11.4719      1.00000
    180     -11.3549      1.00000
    181     -10.9902      1.00000
    182     -10.8207      1.00000
    183     -10.7105      1.00000
    184     -10.6618      1.00000
    185     -10.4900      1.00000
    186     -10.4193      1.00000
    187     -10.3504      1.00000
    188     -10.2483      1.00000
    189     -10.1305      1.00000
    190     -10.0944      1.00000
    191     -10.0064      1.00000
    192      -9.8697      1.00000
    193      -9.7802      1.00000
    194      -9.6710      1.00000
    195      -9.5846      1.00000
    196      -9.4990      1.00000
    197      -9.3911      1.00000
    198      -9.3337      1.00000
    199      -9.2703      1.00000
    200      -9.1296      1.00000
    201      -9.0423      1.00000
    202      -9.0067      1.00000
    203      -8.9935      1.00000
    204      -8.9168      1.00000
    205      -8.9108      1.00000
    206      -8.8767      1.00000
    207      -8.8432      1.00000
    208      -8.7888      1.00000
    209      -8.6908      1.00000
    210      -8.6334      1.00000
    211      -8.5606      1.00000
    212      -8.5438      1.00000
    213      -8.5152      1.00000
    214      -8.3705      1.00000
    215      -8.3552      1.00000
    216      -8.2982      1.00000
    217      -8.1010      1.00000
    218      -8.0433      1.00000
    219      -7.9533      1.00000
    220      -7.8728      1.00000
    221      -7.8450      1.00000
    222      -7.7505      1.00000
    223      -7.7123      1.00000
    224      -7.6794      1.00000
    225      -7.6548      1.00000
    226      -7.5911      1.00000
    227      -7.5571      1.00000
    228      -7.5159      1.00000
    229      -7.4522      1.00000
    230      -7.4130      1.00000
    231      -7.4082      1.00000
    232      -7.3432      1.00000
    233      -7.3319      1.00000
    234      -7.2844      1.00000
    235      -7.1662      1.00000
    236      -7.0948      1.00000
    237      -6.9938      1.00000
    238      -6.8749      1.00000
    239      -6.8530      1.00000
    240      -6.8117      1.00000
    241      -6.7344      1.00000
    242      -6.6946      1.00000
    243      -6.6314      1.00000
    244      -6.5848      1.00000
    245      -6.5374      1.00000
    246      -6.5035      1.00000
    247      -6.4697      1.00000
    248      -6.4024      1.00000
    249      -6.3773      1.00000
    250      -6.3598      1.00000
    251      -6.2789      1.00000
    252      -6.2489      1.00000
    253      -6.2301      1.00000
    254      -6.1947      1.00000
    255      -6.1522      1.00000
    256      -6.1320      1.00000
    257      -6.0986      1.00000
    258      -6.0731      1.00000
    259      -6.0234      1.00000
    260      -6.0024      1.00000
    261      -5.9885      1.00000
    262      -5.9657      1.00000
    263      -5.9358      1.00000
    264      -5.9210      1.00000
    265      -5.8708      1.00000
    266      -5.8599      1.00000
    267      -5.8427      1.00000
    268      -5.8268      1.00000
    269      -5.7886      1.00000
    270      -5.7709      1.00000
    271      -5.7488      1.00000
    272      -5.7065      1.00000
    273      -5.6799      1.00000
    274      -5.6540      1.00000
    275      -5.6209      1.00000
    276      -5.6035      1.00000
    277      -5.5879      1.00000
    278      -5.5726      1.00000
    279      -5.5384      1.00000
    280      -5.5106      1.00000
    281      -5.4776      1.00000
    282      -5.4497      1.00000
    283      -5.4342      1.00000
    284      -5.4119      1.00000
    285      -5.3831      1.00000
    286      -5.3676      1.00000
    287      -5.3571      1.00000
    288      -5.3382      1.00000
    289      -5.3250      1.00000
    290      -5.2796      1.00000
    291      -5.2684      1.00000
    292      -5.2359      1.00000
    293      -5.1753      1.00000
    294      -5.1373      1.00000
    295      -5.1200      1.00000
    296      -5.0863      1.00000
    297      -5.0398      1.00000
    298      -4.9936      1.00000
    299      -4.9751      1.00000
    300      -4.9171      1.00000
    301      -4.8546      1.00000
    302      -4.8390      1.00000
    303      -4.8001      1.00000
    304      -4.7125      1.00000
    305      -4.6992      1.00000
    306      -4.6578      1.00000
    307      -4.6299      1.00000
    308      -4.5372      1.00000
    309      -4.5158      1.00000
    310      -4.4988      1.00000
    311      -4.4460      1.00000
    312      -4.4220      1.00000
    313      -4.3829      1.00000
    314      -4.3677      1.00000
    315      -4.3449      1.00000
    316      -4.3032      1.00000
    317      -4.2846      1.00000
    318      -4.2576      1.00000
    319      -4.2413      1.00000
    320      -4.1806      1.00000
    321      -4.1510      1.00000
    322      -4.1180      1.00000
    323      -4.0829      1.00000
    324      -4.0606      1.00000
    325      -4.0386      1.00000
    326      -3.9718      1.00000
    327      -3.9322      1.00000
    328      -3.9232      1.00000
    329      -3.8931      1.00000
    330      -3.8792      1.00000
    331      -3.8576      1.00000
    332      -3.8300      1.00000
    333      -3.8273      1.00000
    334      -3.8091      1.00000
    335      -3.7616      1.00000
    336      -3.7355      1.00000
    337      -3.7057      1.00000
    338      -3.6970      1.00000
    339      -3.6443      1.00000
    340      -3.6334      1.00000
    341      -3.6033      1.00000
    342      -3.5779      1.00000
    343      -3.5044      1.00000
    344      -3.4795      1.00000
    345      -3.4173      1.00000
    346      -3.3508      1.00000
    347      -3.3320      1.00000
    348      -3.2859      1.00000
    349      -3.2322      1.00000
    350      -3.1559      1.00000
    351      -3.1493      1.00000
    352      -3.0863      1.00000
    353      -3.0807      1.00000
    354      -2.9967      1.00000
    355      -2.9229      1.00000
    356      -2.9086      1.00000
    357      -2.8666      1.00000
    358      -2.8027      1.00000
    359      -2.7815      1.00000
    360      -2.7637      1.00000
    361      -2.7160      1.00000
    362      -2.6832      1.00000
    363      -2.5658      1.00000
    364      -2.4974      1.00000
    365      -2.4770      1.00000
    366      -2.4317      1.00000
    367      -2.3769      1.00000
    368      -2.3393      1.00000
    369      -2.3091      1.00000
    370      -2.2190      1.00000
    371      -2.1436      1.00000
    372      -1.8758      1.00000
    373      -1.8129      1.00000
    374      -1.7868      1.00000
    375      -1.6509      1.00000
    376      -1.6288      1.00000
    377      -1.4874      1.00000
    378      -1.4437      1.00000
    379      -1.3038      1.00000
    380      -1.0381      1.00000
    381      -0.6225      1.00000
    382      -0.5999      1.00000
    383      -0.5726      1.00000
    384      -0.5540      1.00000
    385      -0.5477      1.00000
    386       0.9252      0.00000
    387       3.2285      0.00000
    388       4.0083      0.00000
    389       4.0982      0.00000
    390       4.2552      0.00000
    391       4.4459      0.00000
    392       4.6742      0.00000
    393       4.8444      0.00000
    394       4.8603      0.00000
    395       4.9432      0.00000
    396       5.0046      0.00000
    397       5.0602      0.00000
    398       5.1380      0.00000
    399       5.2257      0.00000
    400       5.2616      0.00000
    401       5.4757      0.00000
    402       5.5063      0.00000
    403       5.5201      0.00000
    404       5.5695      0.00000
    405       5.6890      0.00000
    406       5.7245      0.00000
    407       5.8079      0.00000
    408       5.8478      0.00000
    409       5.9462      0.00000
    410       5.9686      0.00000
    411       6.0000      0.00000
    412       6.0352      0.00000
    413       6.0906      0.00000
    414       6.1189      0.00000
    415       6.1353      0.00000
    416       6.2193      0.00000
    417       6.2306      0.00000
    418       6.2969      0.00000
    419       6.3514      0.00000
    420       6.3980      0.00000
    421       6.4303      0.00000
    422       6.4847      0.00000
    423       6.5106      0.00000
    424       6.5596      0.00000
    425       6.6240      0.00000
    426       6.6262      0.00000
    427       6.6995      0.00000
    428       6.7367      0.00000
    429       6.8058      0.00000
    430       6.8530      0.00000
    431       6.8990      0.00000
    432       6.9489      0.00000
    433       6.9639      0.00000
    434       6.9967      0.00000
    435       7.0025      0.00000
    436       7.0945      0.00000
    437       7.1225      0.00000
    438       7.1697      0.00000
    439       7.2065      0.00000
    440       7.2568      0.00000
    441       7.2967      0.00000
    442       7.2993      0.00000
    443       7.3494      0.00000
    444       7.3825      0.00000
    445       7.4022      0.00000
    446       7.4375      0.00000
    447       7.4462      0.00000
    448       7.4776      0.00000
    449       7.5004      0.00000
    450       7.5310      0.00000
    451       7.5562      0.00000
    452       7.5833      0.00000
    453       7.5929      0.00000
    454       7.6302      0.00000
    455       7.6719      0.00000
    456       7.7114      0.00000
    457       7.7606      0.00000
    458       7.7731      0.00000
    459       7.7838      0.00000
    460       7.8149      0.00000
    461       7.8369      0.00000
    462       7.8809      0.00000
    463       7.9023      0.00000
    464       7.9337      0.00000
    465       7.9578      0.00000
    466       8.0059      0.00000
    467       8.0270      0.00000
    468       8.0398      0.00000
    469       8.1023      0.00000
    470       8.1316      0.00000
    471       8.1624      0.00000
    472       8.1745      0.00000
    473       8.2240      0.00000
    474       8.2373      0.00000
    475       8.2497      0.00000
    476       8.2913      0.00000
    477       8.3195      0.00000
    478       8.3539      0.00000
    479       8.3719      0.00000
    480       8.4054      0.00000
    481       8.4342      0.00000
    482       8.4502      0.00000
    483       8.4901      0.00000
    484       8.5450      0.00000
    485       8.5952      0.00000
    486       8.6313      0.00000
    487       8.6617      0.00000
    488       8.6983      0.00000
    489       8.7092      0.00000
    490       8.7506      0.00000
    491       8.7668      0.00000
    492       8.7752      0.00000
    493       8.8091      0.00000
    494       8.8771      0.00000
    495       8.9051      0.00000
    496       8.9189      0.00000
    497       8.9616      0.00000
    498       9.0065      0.00000
    499       9.0156      0.00000
    500       9.0999      0.00000
    501       9.1085      0.00000
    502       9.1435      0.00000
    503       9.1590      0.00000
    504       9.1911      0.00000
    505       9.2142      0.00000
    506       9.2582      0.00000
    507       9.2759      0.00000
    508       9.3080      0.00000
    509       9.3616      0.00000
    510       9.4488      0.00000
    511       9.4706      0.00000
    512       9.4775      0.00000
    513       9.4958      0.00000
    514       9.5210      0.00000
    515       9.5268      0.00000
    516       9.6127      0.00000
    517       9.6451      0.00000
    518       9.6760      0.00000
    519       9.7677      0.00000
    520       9.7955      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
-80.075  16.045 -16.331  -0.003   0.002   0.021  -0.002   0.000
 16.045   3.727  -6.565  -0.001   0.002  -0.001  -0.002   0.003
-16.331  -6.565  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.258   0.001   0.025 -63.874   0.001
  0.002   0.002  -0.003   0.001 -73.271  -0.011   0.001 -63.886
  0.021  -0.001   0.002   0.025  -0.011 -73.277   0.021  -0.009
 -0.002  -0.002  -0.002 -63.874   0.001   0.021 -55.747   0.000
  0.000   0.003   0.002   0.001 -63.886  -0.009   0.000 -55.757
  0.017  -0.000   0.005   0.021  -0.009 -63.890   0.017  -0.007
  0.009   0.004  -0.022   8.640   0.002   0.016   5.065   0.002
 -0.015  -0.006   0.033   0.002   8.633  -0.010   0.002   5.059
 -0.001  -0.007   0.028   0.016  -0.010   8.632   0.014  -0.009
  0.027  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.001  -0.001   0.001  -0.004   0.002   0.000  -0.003   0.001
 -0.003   0.001  -0.001  -0.001  -0.003  -0.007  -0.001  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.005   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.012  -0.002  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002   0.000   0.001   0.008  -0.003   0.000   0.009  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.003   0.003   0.000  -0.004   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.003  -0.002  -0.008   0.004  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.005  -0.001  -0.015   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.001  -0.005   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.000  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.049 -16.370  -0.004   0.005   0.022  -0.003   0.004
 16.049   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.370  -6.465  15.996  -0.004   0.007   0.006  -0.004   0.005
 -0.004  -0.001  -0.004 -73.316   0.000   0.006 -63.929   0.000
  0.005   0.001   0.007   0.000 -73.325  -0.001   0.000 -63.937
  0.022  -0.001   0.006   0.006  -0.001 -73.327   0.006  -0.001
 -0.003  -0.001  -0.004 -63.929   0.000   0.006 -55.791   0.000
  0.004   0.001   0.005   0.000 -63.937  -0.001   0.000 -55.799
  0.019  -0.000   0.006   0.006  -0.001 -63.939   0.007  -0.002
  0.004   0.004  -0.005   8.524   0.002  -0.017   4.979   0.002
 -0.004  -0.005   0.005   0.002   8.528   0.009   0.002   4.983
  0.003  -0.007   0.013  -0.017   0.009   8.527  -0.018   0.009
  0.006   0.009  -0.014   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001   0.001   0.001
 -0.002  -0.001   0.001  -0.001  -0.004  -0.005  -0.001  -0.003
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.002  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.005  -0.000
 -0.002   0.000   0.002   0.001  -0.002  -0.000   0.002  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.005   0.003   0.006  -0.000  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.001   0.001  -0.000
  0.003   0.002  -0.002   0.001  -0.000  -0.000  -0.000   0.000
  0.002   0.002  -0.002  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.000   0.000   0.003  -0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.015  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.053  -0.001  -0.066   0.102   0.071   0.071  -0.109  -0.077  -0.002   0.003   0.002  -0.040   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.976  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.006
 -0.001   0.102  -0.000  -0.007   1.997  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.063
 -0.000   0.071  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.017  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.020
 -0.000   0.071  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.056  -0.016  -0.007
  0.001  -0.109   0.000   0.007  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001  -0.000  -0.005   0.020  -0.029  -0.068
  0.000  -0.077  -0.000   0.006   0.000  -0.017  -0.007  -0.000   0.048   0.000  -0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.040  -0.000   0.041   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.051  -0.018   0.006  -0.056   0.020  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.027  -0.002  -0.016  -0.029   0.002   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.013   0.000   0.006   0.063   0.020  -0.007  -0.068  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.027  -0.015   0.017  -0.029   0.000  -0.001   0.001   0.001  -0.002   0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -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  -0.003
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.019  -0.001  -0.058   0.095   0.047   0.064  -0.103  -0.051  -0.002   0.003   0.002   0.057  -0.001  -0.005  -0.032
 -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  -0.058   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.095  -0.000  -0.006   0.009   0.006   0.006  -0.014  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.013   0.015
 -0.000   0.047   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.016
 -0.000   0.064  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.103   0.000   0.006  -0.014  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.017
  0.000  -0.051  -0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.001
  0.000   0.002  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.057  -0.000   0.008   0.003  -0.011  -0.008  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.005   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.000   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.015   0.016  -0.003  -0.017  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.007  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0066: real time      0.0066
    FORNL :  cpu time      0.2587: real time      0.2593
    STRESS:  cpu time      2.5336: real time      2.5402
    FORCOR:  cpu time      0.4026: real time      0.4036
    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  1004.01069  1004.01069  1004.01069
  Ewald     322.50428 -2154.32741 -4201.36005  -687.63764   185.77676 -2086.90966
  Hartree 23230.29789 21072.99047 19348.30647  -709.54716   221.81818 -2063.81832
  E(xc)   -4579.41526 -4579.38132 -4578.31636    -0.52877     0.32013    -0.29683
  Local  -38943.78875-34309.30082-30541.90280  1403.07629  -411.62929  4152.75421
  n-local   441.54937   428.24057   416.08892     7.77028    -4.51095     2.59480
  augment  3753.07904  3753.47595  3755.39280    -1.23073     0.71236    -0.86178
  Kinetic 14771.67506 14784.36523 14797.44180   -11.77440     7.56329    -3.32873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08769     0.07337    -0.33853     0.12788     0.05048     0.13369
  in kB      -0.06162     0.05156    -0.23790     0.08987     0.03548     0.09395
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.89
      direct lattice vectors                 reciprocal lattice vectors
    13.704780529  0.196001042  0.071277370     0.072377423  0.041241496 -0.000000952
    -6.682079576 11.726819221 -0.129972799    -0.001213859  0.084591594  0.000780400
     0.073561623 -0.128773405 14.072835456    -0.000377795  0.000572381  0.071066098

  length of vectors
    13.706367361 13.497606063 14.073616866     0.083302775  0.084603902  0.071069407


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.887E+03 0.481E+03 -.639E+03   0.885E+03 -.479E+03 0.636E+03   0.168E+01 -.219E+01 0.328E+01
   -.440E+02 0.266E+03 0.234E+03   0.373E+02 -.265E+03 -.232E+03   0.675E+01 -.127E+01 -.198E+01
   -.543E+02 -.243E+03 -.186E+03   0.536E+02 0.254E+03 0.187E+03   0.600E+00 -.117E+02 -.188E+01
   -.123E+03 -.298E+03 0.259E+03   0.123E+03 0.302E+03 -.259E+03   -.522E+00 -.437E+01 -.643E+00
   0.242E+03 0.234E+03 -.134E+02   -.239E+03 -.237E+03 0.837E+01   -.370E+01 0.237E+01 0.505E+01
   -.373E+02 -.289E+03 -.232E+03   0.348E+02 0.289E+03 0.233E+03   0.246E+01 -.877E-01 -.145E+01
   -.281E+03 -.145E+03 0.213E+03   0.283E+03 0.147E+03 -.215E+03   -.233E+01 -.154E+01 0.181E+01
   -.167E+02 0.366E+03 0.284E+03   0.660E+01 -.357E+03 -.276E+03   0.101E+02 -.833E+01 -.850E+01
   -.348E+01 0.303E+03 0.192E+03   0.475E+01 -.301E+03 -.190E+03   -.127E+01 -.180E+01 -.159E+01
   -.147E+03 -.167E+03 0.137E+03   0.146E+03 0.160E+03 -.139E+03   0.636E+00 0.717E+01 0.196E+01
   0.280E+02 0.219E+03 0.127E+03   -.154E+02 -.220E+03 -.127E+03   -.126E+02 0.157E+01 0.622E+00
   -.219E+03 -.467E+02 -.246E+03   0.227E+03 0.396E+02 0.244E+03   -.773E+01 0.711E+01 0.200E+01
   0.302E+02 -.270E+03 -.164E+03   -.353E+02 0.267E+03 0.164E+03   0.512E+01 0.333E+01 -.707E+00
   0.230E+03 -.744E+02 0.265E+03   -.232E+03 0.758E+02 -.257E+03   0.129E+01 -.139E+01 -.818E+01
   -.243E+03 -.135E+03 0.185E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.341E+00 0.659E+01
   0.168E+02 0.273E+03 0.258E+03   -.128E+02 -.279E+03 -.259E+03   -.400E+01 0.579E+01 0.130E+01
   -.236E+02 0.748E+02 -.273E+03   0.227E+02 -.769E+02 0.279E+03   0.927E+00 0.214E+01 -.604E+01
   -.292E+03 0.130E+03 -.223E+03   0.292E+03 -.134E+03 0.215E+03   0.405E+00 0.384E+01 0.782E+01
   0.282E+03 -.601E+02 0.287E+03   -.282E+03 0.646E+02 -.275E+03   -.354E+00 -.452E+01 -.120E+02
   0.350E+03 -.139E+03 0.147E+03   -.339E+03 0.136E+03 -.155E+03   -.108E+02 0.265E+01 0.795E+01
   -.298E+02 -.322E+03 -.212E+03   0.190E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.225E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.171E+03   0.277E+01 -.778E+01 -.488E+01
   -.308E+01 -.310E+03 -.280E+03   0.338E+01 0.308E+03 0.268E+03   -.304E+00 0.254E+01 0.121E+02
   0.131E+03 0.648E+02 -.855E+02   -.133E+03 -.632E+02 0.914E+02   0.197E+01 -.173E+01 -.622E+01
   0.887E+02 0.935E+02 -.731E+02   -.859E+02 -.981E+02 0.699E+02   -.294E+01 0.480E+01 0.332E+01
   -.512E+02 -.162E+03 -.279E+02   0.563E+02 0.164E+03 0.241E+02   -.531E+01 -.201E+01 0.400E+01
   0.834E+02 -.124E+03 0.114E+03   -.871E+02 0.126E+03 -.110E+03   0.392E+01 -.306E+01 -.419E+01
   0.886E+02 -.843E+02 0.104E+03   -.891E+02 0.846E+02 -.110E+03   0.558E+00 -.283E+00 0.626E+01
   -.355E+02 0.238E+01 -.138E+03   0.362E+02 -.120E+01 0.144E+03   -.670E+00 -.120E+01 -.647E+01
   -.935E+02 0.129E+03 -.106E+03   0.894E+02 -.128E+03 0.100E+03   0.430E+01 -.138E+01 0.570E+01
   -.633E+02 0.938E+02 -.118E+03   0.627E+02 -.944E+02 0.116E+03   0.696E+00 0.590E+00 0.159E+01
   0.987E+02 0.119E+03 0.130E+03   -.989E+02 -.120E+03 -.125E+03   0.119E+00 0.182E+00 -.520E+01
   -.103E+03 -.683E+02 0.994E+02   0.998E+02 0.726E+02 -.974E+02   0.320E+01 -.452E+01 -.206E+01
   -.928E+02 -.247E+02 0.589E+02   0.937E+02 0.217E+02 -.581E+02   -.938E+00 0.314E+01 -.750E+00
   0.144E+03 0.562E+01 -.982E+02   -.138E+03 -.108E+02 0.966E+02   -.618E+01 0.540E+01 0.167E+01
   0.527E+02 -.811E+02 0.936E+02   -.507E+02 0.809E+02 -.999E+02   -.204E+01 0.186E+00 0.653E+01
   0.829E+02 0.999E+02 -.593E+02   -.812E+02 -.955E+02 0.613E+02   -.187E+01 -.467E+01 -.207E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.160E+01 -.250E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.979E+02   -.186E+02 0.162E+02 0.364E+01
   0.120E+03 -.114E+03 -.299E+03   -.101E+03 0.126E+03 0.321E+03   -.184E+02 -.119E+02 -.224E+02
   -.648E+02 -.245E+03 0.353E+03   0.803E+02 0.251E+03 -.378E+03   -.155E+02 -.582E+01 0.254E+02
   0.257E+03 -.358E+01 0.355E+03   -.265E+03 0.220E+02 -.379E+03   0.844E+01 -.185E+02 0.237E+02
   0.158E+02 -.878E+02 -.280E+03   0.738E+01 0.100E+03 0.302E+03   -.233E+02 -.125E+02 -.220E+02
   -.846E+02 -.131E+03 0.263E+03   0.106E+03 0.112E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.782E+02 -.164E+03 -.183E+03   -.484E+02 0.182E+03 0.187E+03   -.298E+02 -.178E+02 -.460E+01
   0.249E+03 -.229E+03 0.159E+03   -.269E+03 0.247E+03 -.161E+03   0.199E+02 -.173E+02 0.128E+01
   0.175E+03 -.179E+03 0.124E+03   -.190E+03 0.200E+03 -.123E+03   0.142E+02 -.210E+02 -.172E+01
   -.210E+03 -.834E+02 -.959E+02   0.220E+03 0.690E+02 0.112E+03   -.921E+01 0.145E+02 -.160E+02
   -.714E+02 -.117E+03 0.310E+03   0.930E+02 0.103E+03 -.332E+03   -.217E+02 0.139E+02 0.221E+02
   0.869E+02 0.644E+02 -.334E+03   -.105E+03 -.457E+02 0.357E+03   0.185E+02 -.188E+02 -.228E+02
   -.453E+02 0.114E+03 0.280E+03   0.206E+02 -.126E+03 -.298E+03   0.247E+02 0.127E+02 0.177E+02
   0.785E+02 0.141E+03 -.371E+03   -.982E+02 -.130E+03 0.400E+03   0.198E+02 -.113E+02 -.293E+02
   -.638E+02 0.582E+02 0.140E+03   0.431E+02 -.616E+02 -.145E+03   0.208E+02 0.341E+01 0.564E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.362E+03   0.172E+02 -.137E+02 -.235E+02
   0.109E+03 0.159E+03 0.438E+03   -.113E+03 -.168E+03 -.463E+03   0.422E+01 0.902E+01 0.250E+02
   -.145E+03 -.723E+02 -.232E+03   0.142E+03 0.707E+02 0.253E+03   0.289E+01 0.161E+01 -.218E+02
   -.603E+02 -.155E+03 -.147E+03   0.560E+02 0.158E+03 0.158E+03   0.442E+01 -.295E+01 -.111E+02
   0.344E+03 0.978E+02 0.159E+03   -.368E+03 -.127E+03 -.163E+03   0.234E+02 0.294E+02 0.406E+01
   -.738E+02 0.477E+03 0.377E+02   0.906E+02 -.505E+03 -.317E+02   -.169E+02 0.277E+02 -.600E+01
   -.341E+03 -.301E+03 0.719E+02   0.351E+03 0.322E+03 -.595E+02   -.927E+01 -.216E+02 -.124E+02
   0.343E+03 0.636E+02 0.123E+03   -.369E+03 -.880E+02 -.122E+03   0.255E+02 0.244E+02 -.170E+01
   -.168E+03 0.220E+03 0.169E+02   0.203E+03 -.234E+03 -.156E+02   -.352E+02 0.143E+02 -.135E+01
   0.389E+03 -.131E+03 -.844E+02   -.414E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.241E+02
   -.698E+02 0.405E+03 -.810E+02   0.919E+02 -.425E+03 0.987E+02   -.222E+02 0.196E+02 -.177E+02
   0.726E+02 -.405E+03 0.669E+02   -.962E+02 0.419E+03 -.884E+02   0.237E+02 -.138E+02 0.216E+02
   -.296E+03 0.135E+03 -.684E+02   0.323E+03 -.124E+03 0.542E+02   -.270E+02 -.107E+02 0.142E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.529E+02   0.351E+02 -.146E+02 0.482E+01
   0.622E+02 -.368E+03 0.603E+02   -.879E+02 0.386E+03 -.776E+02   0.258E+02 -.182E+02 0.174E+02
   -.345E+03 -.307E+03 -.244E+03   0.360E+03 0.325E+03 0.260E+03   -.148E+02 -.185E+02 -.161E+02
   -.376E+03 0.252E+02 -.425E+02   0.403E+03 -.553E+01 0.333E+02   -.276E+02 -.197E+02 0.923E+01
   0.366E+03 0.288E+03 0.299E+02   -.371E+03 -.316E+03 -.380E+02   0.431E+01 0.281E+02 0.823E+01
   0.825E+02 0.188E+03 0.136E+03   -.832E+02 -.192E+03 -.147E+03   0.776E+00 0.477E+01 0.102E+02
   0.447E+02 0.211E+03 0.136E+03   -.665E+02 -.204E+03 -.131E+03   0.218E+02 -.712E+01 -.468E+01
   -.948E+02 -.254E+03 -.251E+03   0.105E+03 0.263E+03 0.259E+03   -.975E+01 -.923E+01 -.832E+01
   -.756E+02 -.334E+03 -.380E+03   0.776E+02 0.350E+03 0.398E+03   -.200E+01 -.157E+02 -.186E+02
   0.202E+03 0.170E+03 -.310E+03   -.230E+03 -.153E+03 0.331E+03   0.284E+02 -.170E+02 -.211E+02
   -.969E+02 0.194E+03 0.378E+03   0.849E+02 -.204E+03 -.408E+03   0.120E+02 0.972E+01 0.301E+02
   -.669E+02 -.265E+03 0.410E+03   0.763E+02 0.264E+03 -.441E+03   -.948E+01 0.317E+00 0.310E+02
   0.655E+02 0.312E+03 -.310E+03   -.742E+02 -.314E+03 0.341E+03   0.876E+01 0.234E+01 -.315E+02
   0.505E+02 0.367E+03 0.263E+03   -.516E+02 -.386E+03 -.274E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.979E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.929E+02 -.852E+02 0.327E+03   0.108E+03 0.633E+02 -.352E+03   -.156E+02 0.220E+02 0.248E+02
   -.350E+03 -.841E+02 0.433E+03   0.368E+03 0.850E+02 -.456E+03   -.183E+02 -.856E+00 0.234E+02
   -.235E+02 -.224E+03 -.330E+03   0.483E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.293E+02
   0.867E+02 0.324E+03 0.431E+03   -.942E+02 -.339E+03 -.454E+03   0.754E+01 0.150E+02 0.228E+02
   0.161E+03 -.465E+02 0.320E+03   -.151E+03 0.690E+02 -.337E+03   -.999E+01 -.226E+02 0.171E+02
   -.356E+02 -.669E+02 -.412E+03   0.253E+02 0.473E+02 0.434E+03   0.103E+02 0.196E+02 -.221E+02
   0.246E+03 -.695E+02 0.257E+03   -.244E+03 0.960E+02 -.268E+03   -.203E+01 -.266E+02 0.111E+02
   0.560E+02 0.454E+02 0.311E+03   -.366E+02 -.261E+02 -.324E+03   -.195E+02 -.193E+02 0.132E+02
   -.848E+02 -.415E+02 -.337E+03   0.689E+02 0.227E+02 0.355E+03   0.159E+02 0.188E+02 -.182E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.128E+03 0.296E+03   0.881E+00 0.265E+02 -.151E+02
   0.334E+03 -.356E+03 0.127E+03   -.355E+03 0.373E+03 -.135E+03   0.210E+02 -.166E+02 0.816E+01
   0.197E+03 -.410E+03 0.722E+02   -.205E+03 0.431E+03 -.752E+02   0.794E+01 -.218E+02 0.305E+01
   0.807E+02 0.206E+03 -.177E+03   -.760E+02 -.209E+03 0.173E+03   -.474E+01 0.382E+01 0.472E+01
   -.128E+03 -.110E+03 -.192E+03   0.129E+03 0.111E+03 0.188E+03   -.135E+01 -.103E+01 0.391E+01
   0.106E+03 0.168E+03 -.542E+02   -.110E+03 -.162E+03 0.275E+02   0.377E+01 -.558E+01 0.268E+02
   0.292E+03 0.220E+03 -.107E+03   -.314E+03 -.234E+03 0.847E+02   0.213E+02 0.147E+02 0.223E+02
   -.302E+03 -.340E+02 -.674E+02   0.319E+03 0.422E+02 0.428E+02   -.173E+02 -.824E+01 0.246E+02
   -.336E+03 -.349E+02 -.322E+02   0.351E+03 0.481E+02 0.307E+01   -.157E+02 -.132E+02 0.292E+02
   0.129E+03 -.314E+03 -.282E+02   -.137E+03 0.331E+03 0.122E+01   0.742E+01 -.165E+02 0.270E+02
   0.318E+03 0.232E+02 0.400E+02   -.335E+03 -.348E+02 -.116E+02   0.172E+02 0.116E+02 -.285E+02
   0.578E+02 0.243E+03 0.605E+02   -.560E+02 -.254E+03 -.321E+02   -.175E+01 0.106E+02 -.284E+02
   0.292E+03 0.433E+02 0.215E+03   -.305E+03 -.508E+02 -.213E+03   0.132E+02 0.761E+01 -.291E+01
   0.292E+03 0.286E+02 0.772E+01   -.321E+03 -.380E+02 -.128E+02   0.298E+02 0.942E+01 0.507E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.768E+01
   -.181E+03 0.471E+03 -.528E+02   0.188E+03 -.494E+03 0.587E+02   -.705E+01 0.235E+02 -.589E+01
   -.189E+03 -.211E+03 0.808E+02   0.202E+03 0.213E+03 -.556E+02   -.122E+02 -.212E+01 -.252E+02
   -.245E+03 -.250E+03 0.605E+02   0.265E+03 0.264E+03 -.393E+02   -.198E+02 -.141E+02 -.212E+02
   0.286E+02 -.341E+02 -.907E+02   -.383E+02 0.240E+02 0.940E+02   0.972E+01 0.101E+02 -.333E+01
 -----------------------------------------------------------------------------------------------
   -.108E+02 0.326E+01 0.831E+01   -.647E-12 -.114E-11 -.199E-12   0.110E+02 -.316E+01 -.830E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62003      4.78706      9.62205         0.031052     -0.047776      0.046613
     -1.38533      5.16153      7.63620         0.002857     -0.015516      0.015307
     12.10555      2.86758      1.46688        -0.025630     -0.001086     -0.003812
      3.09141      7.77698      7.84332         0.031986      0.006667     -0.045440
      3.96892      3.91234      6.21998        -0.019371     -0.021643      0.002074
     -1.28107     10.43249     10.78822        -0.037418      0.017730      0.045507
      8.39694      6.68030      3.11011        -0.004486     -0.002199     -0.001257
      8.32988      1.44186      3.12333        -0.015268     -0.035931     -0.027479
      8.59730      9.02335     12.71264        -0.002381     -0.016429     -0.010498
     -3.77769     11.45938     12.60456        -0.011430      0.040173     -0.029913
      5.53196      8.83906     12.51243         0.011714     -0.000027     -0.010271
      8.48316      9.24554      1.65958         0.001456      0.007085      0.008232
      1.60263      2.80630      1.54615        -0.018036     -0.058289     -0.017465
     -1.38909      2.60880     12.49467        -0.018381      0.000565     -0.010373
      9.81221      4.13563      3.22692         0.009410      0.017695      0.035575
      5.35426      1.36410      2.98046         0.016067      0.024255     -0.016086
      1.62571      5.09218     10.94250        -0.009754      0.026552      0.046808
      8.56679      1.24098      6.15749        -0.021516     -0.028383      0.029786
     -1.35145     10.52233      7.72603         0.011293     -0.001389     -0.000945
      5.43916      6.78866      3.14840        -0.017780      0.012768     -0.002635
      1.74705     10.58412     10.91246        -0.017232     -0.012334     -0.031461
     -2.71063      7.83027     10.70958        -0.013514      0.005695      0.004883
      8.48767      6.49539      6.30209        -0.004697      0.006848     -0.004602
     -1.44751      5.05280     10.80325        -0.018340     -0.028868      0.008267
      5.48606      1.37933      6.22642         0.031180      0.050148     -0.046140
      5.48948      6.60924      6.37169        -0.026728      0.023533     -0.023488
     -2.89573      7.75322      7.55752         0.023931     -0.004282     -0.012986
      3.80531      4.07273      3.08690         0.004008      0.005014      0.040816
      3.11712      7.80879     11.01685         0.002629      0.028310      0.029300
     10.06916      4.00536      6.37591         0.003718     -0.010151      0.012130
      2.93597      0.09747      1.80207         0.039654     -0.016309     -0.000805
      1.60686      5.15148      7.68976         0.008518     -0.008959     -0.001738
      1.78302     10.42246      7.70236         0.039289      0.016334     -0.005559
      1.85789      2.58994     12.54283        -0.020687      0.000753      0.011877
      5.24856      9.27091      1.49763        -0.021979     -0.025615     -0.004982
      4.21613     11.69610     12.28217        -0.008862      0.013889     -0.008217
     10.72423      0.25448      1.36433        -0.043570      0.015322      0.019347
     11.96401      1.11663      1.42271         0.012283     -0.000251     -0.001542
     -1.29500      8.80123     10.60813        -0.002557     -0.012452      0.009112
     -0.03778      5.29334     11.32320        -0.024675      0.012416      0.041844
     -1.86233      6.60338      7.09628         0.015219     -0.004998      0.006237
      2.08033      6.58077      7.31263         0.013112      0.003513      0.003098
      6.91043      1.62345      6.70884        -0.001447     -0.011134      0.001042
      5.03296     10.46214     12.02494         0.001361     -0.006404     -0.021108
      6.68326      9.66439      1.63412         0.016674      0.011377      0.002889
     -5.16705     10.45321     12.60827        -0.027960     -0.010719     -0.000512
      8.48904      3.01539      3.24342         0.007850      0.030521      0.000623
      4.95370      5.14798      6.59144         0.021625      0.014300      0.014977
      4.71408      2.98150      2.56518        -0.005215      0.014110     -0.003011
      2.34995      9.01662     11.48097         0.015183     -0.010826     -0.026236
      0.34530     10.17317      7.31565        -0.039428     -0.004631     -0.014304
      9.15227      5.02680      7.05476         0.000083      0.012478      0.004181
      0.33383      2.54169     12.40050         0.017280     -0.005993     -0.016012
      2.12072      1.32045      2.25552         0.002748     -0.023679      0.008666
      6.92640      6.50293      2.42299         0.009783     -0.010233      0.004663
     11.17603      3.27754      2.65522         0.005429      0.015843     -0.013201
     -2.40511     10.90901     11.79512         0.067188     -0.033614     -0.056604
     -1.93865      3.67645     11.19891        -0.002855     -0.002894      0.004058
     -2.22707      3.91988      7.05175         0.004178     -0.014470     -0.000579
      4.56341      7.50643      7.25043        -0.003461     -0.020659      0.019844
      4.88764      0.09540      6.73968        -0.012213     -0.035725      0.013792
      4.55228      7.79853     11.46595        -0.022510     -0.024261     -0.027651
      4.73529      8.28685      2.53340         0.003936      0.011712     -0.026919
      4.24986      0.10055      2.60032        -0.023378      0.000592      0.007469
     -4.13418      7.59262      6.69628        -0.005286      0.006432     -0.011846
      2.38000      3.73132     11.63618        -0.009178      0.005949     -0.013848
      2.40169      4.02343      2.54392        -0.018136      0.003866     -0.021471
      2.92603     11.74361     11.50374        -0.015929      0.000747      0.000174
      8.82246      8.21836      2.98369        -0.024515      0.014538      0.000091
      2.40725     11.60508      7.00646        -0.000312      0.012692     -0.002087
      2.50069      4.14588      6.94470         0.019046      0.002108      0.026722
     -4.07811      8.28885     11.54397         0.019110     -0.001277     -0.019530
      9.51359      0.79546      2.05880         0.020559     -0.003200     -0.026355
     -0.07124      2.95390      1.64721         0.004728      0.009918      0.001395
      0.16817     10.91124     11.32654        -0.006235     -0.001225      0.011985
     -2.36432      6.15128     11.21111        -0.046780      0.031754      0.008148
      0.19088      4.97976      7.11193         0.007192     -0.003940      0.006443
      2.57770      9.14446      7.18622         0.009254     -0.026467      0.011008
      4.59066      2.56194      6.83006         0.017077      0.008446      0.019198
      7.13098      8.44087     12.32867        -0.017718     -0.001945     -0.019308
      4.35256     10.58857      1.85478         0.006527      0.014041      0.010677
      2.47878      1.31356     12.05407        -0.004068     -0.002914     -0.024884
      9.47742      5.64957      2.52471        -0.018912     -0.008784     -0.002315
      6.84837      6.71385      6.99446         0.002628     -0.003932      0.010909
      6.94191      1.02638      2.45899         0.020271      0.017870      0.000364
     -2.21252      9.06348      7.24895         0.005501      0.005279     -0.014110
      2.42674      6.53320     11.42853        -0.013071     -0.012232     -0.015426
      4.34952      5.46050      2.89459        -0.007642     -0.018721      0.004067
     11.70778      1.20539     12.18932         0.010036      0.007586     -0.002128
     -4.53485     10.59009      2.01933         0.013794      0.010930     -0.002738
      9.59077      2.58857      6.62977         0.013807      0.024913     -0.011875
     11.67948      3.19882     14.09168         0.019249      0.006935      0.003087
     -1.52494     11.06684      9.30475         0.016576      0.006027     -0.004827
     -1.32021      5.04636      9.22597         0.018549      0.021811      0.000425
      3.11729      7.80786      9.43004        -0.002384     -0.017750      0.062990
      5.36973      1.51520      4.73847         0.019249      0.015309      0.023678
      4.82160      8.86862      0.09744         0.011245      0.023308     -0.025062
      3.27512      0.23002      0.33025         0.003709      0.000498     -0.045953
     10.33724      4.34534      4.94731        -0.004941     -0.000193     -0.011598
      5.31365      7.00399      4.93978         0.016203      0.014504      0.017208
     -3.19791      7.49952      9.00360         0.008258      0.009312     -0.003603
      1.64648      4.93037      9.16315        -0.005750      0.020859      0.018948
      3.66016      3.85539      4.66222        -0.012407     -0.007209      0.010149
      3.70093     11.61527     13.81686         0.010179     -0.004547     -0.004368
     -4.78332      8.46938      0.05383        -0.007022     -0.001443      0.008849
      8.62206      0.73172      4.53500         0.001772     -0.014815      0.023451
      2.03425     10.49060      9.18417        -0.018905     -0.017669      0.009596
      2.24202      2.93080     13.98040         0.003261     -0.003242      0.015381
      8.15837      6.29289      4.67932         0.001470     -0.022199      0.003204
 -----------------------------------------------------------------------------------
    total drift:                                0.167683      0.095415      0.011396


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78501488 eV

  energy  without entropy=    -1002.78501488  energy(sigma->0) =    -1002.78501488
 
 d Force = 0.2327260E-02[ 0.317E-03, 0.434E-02]  d Energy = 0.2558055E-02-0.231E-03
 d Force = 0.7878185E+01[ 0.787E+01, 0.789E+01]  d Ewald  = 0.8170129E+01-0.292E+00


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


    POTLOK:  cpu time      2.2275: real time      2.2332


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


 stress matrix after NEB project (eV)
     -0.08769      0.12839      0.13369
      0.12788      0.07337      0.04989
      0.13308      0.05048     -0.33853
  FORCES: max atom, RMS     0.094064    0.032527
  FORCE total and by dimension    0.339589    0.067188
  Stress total and by dimension    0.448478    0.338528
 Conjugate gradient step on ions:
 trial-energy change:   -0.002558  1 .order   -0.002337   -0.004356   -0.000319
  (g-gl).g = 0.768E-02      g.g   = 0.893E-02  gl.gl    = 0.137E-01
 g(Force)  = 0.891E-02   g(Stress)= 0.285E-04 ortho     = 0.157E-02
 gamma     =   0.56002
 trial     =   0.44398
 opt step  =   0.46998  (harmonic =   0.47900) maximal distance =0.00552008
 next E    = -1002.785024   (d E  =  -0.00257)


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


    WAVPRE:  cpu time      0.0168: real time      0.0170
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44071.42 KBytes
  max/ min on nodes  :       1711.32        976.87

    ORTHCH:  cpu time      0.1593: real time      0.1599
    POTLOK:  cpu time      2.2332: real time      2.2388
    EDDIAG:  cpu time      0.4664: real time      0.4675
     LOOP+:  cpu time    207.9860: real time    208.5492


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7308: real time      2.7380
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7378: real time      2.7450

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.1403918E-04  (-0.9560389E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687942 magnetization      -0.0694118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.16150701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81327709
  PAW double counting   =     84626.43775345   -92059.67563900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.17106791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78502899 eV

  energy without entropy =    -1002.78502899  energy(sigma->0) =    -1002.78502899


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




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


    TRIAL :  cpu time      2.9690: real time      2.9768
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9702: real time      2.9781

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.3187390E-04  (-0.3187491E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687942 magnetization      -0.0694118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.16150701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81327709
  PAW double counting   =     84626.43775345   -92059.67563900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.17109979
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506086 eV

  energy without entropy =    -1002.78506086  energy(sigma->0) =    -1002.78506086


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




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


    TRIAL :  cpu time      3.3215: real time      3.3301
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3226: real time      3.3315

 eigenvalue-minimisations  :  3800
 total energy-change (2. order) :-0.2360583E-05  (-0.2359712E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687942 magnetization      -0.0694118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.16150701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81327709
  PAW double counting   =     84626.43775345   -92059.67563900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.17110215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506322 eV

  energy without entropy =    -1002.78506322  energy(sigma->0) =    -1002.78506322


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      2.5280: real time      2.5347
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5288: real time      2.5360

 eigenvalue-minimisations  :  2770
 total energy-change (2. order) :-0.1586159E-06  (-0.1580046E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1687942 magnetization      -0.0694118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.16150701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81327709
  PAW double counting   =     84626.43775345   -92059.67563900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.17110231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506338 eV

  energy without entropy =    -1002.78506338  energy(sigma->0) =    -1002.78506338


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2092: real time      2.2148
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      2.3470: real time      2.3535

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.2737215E-07  (-0.2862837E-07)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1680892 magnetization      -0.0694196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.16150701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81327709
  PAW double counting   =     84626.43775345   -92059.67563900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.17110233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506341 eV

  energy without entropy =    -1002.78506341  energy(sigma->0) =    -1002.78506341


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4405
    SETDIJ:  cpu time      1.7701: real time      1.7745
    TRIAL :  cpu time      1.7773: real time      1.7823
    CORREC:  cpu time      3.1373: real time      3.1457
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2627: real time      7.2822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2588119E-04  (-0.3557761E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1675841 magnetization      -0.0695035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63650.98428169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80803042
  PAW double counting   =     84626.62795532   -92059.84923525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.35966071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78503753 eV

  energy without entropy =    -1002.78503753  energy(sigma->0) =    -1002.78503753


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4357
    SETDIJ:  cpu time      1.7921: real time      1.7967
    TRIAL :  cpu time      1.7274: real time      1.7321
    CORREC:  cpu time      3.0711: real time      3.0794
    CHARGE:  cpu time      0.1370: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1630: real time      7.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2405897E-05  (-0.1293274E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683773 magnetization      -0.0694668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63650.87144607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80370867
  PAW double counting   =     84626.35051450   -92059.49889587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.54107074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78503512 eV

  energy without entropy =    -1002.78503512  energy(sigma->0) =    -1002.78503512


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4367
    SETDIJ:  cpu time      1.8053: real time      1.8099
    TRIAL :  cpu time      1.7957: real time      1.8007
    CORREC:  cpu time      3.1525: real time      3.1608
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3287: real time      7.3482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8245654E-05  (-0.1946803E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683819 magnetization      -0.0694503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.02542770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80976849
  PAW double counting   =     84626.53483377   -92059.76067067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.31570164
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504337 eV

  energy without entropy =    -1002.78504337  energy(sigma->0) =    -1002.78504337


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




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


    POTLOK:  cpu time      0.4435: real time      0.4445
    SETDIJ:  cpu time      1.8087: real time      1.8133
    TRIAL :  cpu time      1.8532: real time      1.8584
    CORREC:  cpu time      3.0898: real time      3.0981
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3417: real time      7.3617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1220906E-06  (-0.3348051E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1682816 magnetization      -0.0694123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.03338427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81006056
  PAW double counting   =     84626.54110785   -92059.76849986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.30648190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504324 eV

  energy without entropy =    -1002.78504324  energy(sigma->0) =    -1002.78504324


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4988: real time      0.5002
    SETDIJ:  cpu time      1.7838: real time      1.7884
    TRIAL :  cpu time      1.7369: real time      1.7416
    CORREC:  cpu time      3.0875: real time      3.0958
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2453: real time      7.2649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391891E-06  (-0.2693843E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1682942 magnetization      -0.0694325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.03679460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81009995
  PAW double counting   =     84626.53186654   -92059.75269959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.30967006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504338 eV

  energy without entropy =    -1002.78504338  energy(sigma->0) =    -1002.78504338


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.7724: real time      1.7769
    TRIAL :  cpu time      1.7290: real time      1.7340
    CORREC:  cpu time      3.0481: real time      3.0563
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1311: real time      7.1507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1896697E-06  (-0.3681294E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683068 magnetization      -0.0694641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.04081194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81020340
  PAW double counting   =     84626.52957039   -92059.75109616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.30506365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504357 eV

  energy without entropy =    -1002.78504357  energy(sigma->0) =    -1002.78504357


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4349
    SETDIJ:  cpu time      1.7748: real time      1.7793
    TRIAL :  cpu time      1.7625: real time      1.7675
    CORREC:  cpu time      2.6093: real time      2.6158
    CHARGE:  cpu time      0.1461: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      6.7275: real time      6.7455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2783054E-06  ( 0.2589317E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683397 magnetization      -0.0694560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.04801364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81034675
  PAW double counting   =     84626.51892415   -92059.74024737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.29820814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504385 eV

  energy without entropy =    -1002.78504385  energy(sigma->0) =    -1002.78504385


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




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4433
    SETDIJ:  cpu time      1.7903: real time      1.7949
    TRIAL :  cpu time      1.7769: real time      1.7819
    CORREC:  cpu time      3.2095: real time      3.2180
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.3757: real time      7.3957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435692E-05  (-0.2308439E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683174 magnetization      -0.0694376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.06520176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81075893
  PAW double counting   =     84626.50710732   -92059.72973604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.28012813
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504529 eV

  energy without entropy =    -1002.78504529  energy(sigma->0) =    -1002.78504529


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




--------------------------------------- Iteration      9(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5139: real time      0.5152
    SETDIJ:  cpu time      1.7983: real time      1.8030
    TRIAL :  cpu time      1.7240: real time      1.7288
    CORREC:  cpu time      3.0639: real time      3.0720
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.2418: real time      7.2610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2956513E-06  (-0.1012539E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683280 magnetization      -0.0694382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.06432110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81067045
  PAW double counting   =     84626.50203302   -92059.72294261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.28263972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504558 eV

  energy without entropy =    -1002.78504558  energy(sigma->0) =    -1002.78504558


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




--------------------------------------- Iteration      9(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4950
    SETDIJ:  cpu time      1.8026: real time      1.8071
    TRIAL :  cpu time      1.7298: real time      1.7346
    CORREC:  cpu time      3.0839: real time      3.0920
    EDDIAG:  cpu time      0.4636: real time      0.4649
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.7122: real time      7.7328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4365575E-09  (-0.4206819E-07)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683276 magnetization      -0.0694380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01184526
  Ewald energy   TEWEN  =     -6033.31653248
  -Hartree energ DENC   =    -63651.06711610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81076863
  PAW double counting   =     84626.50399615   -92059.72602380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.27882485
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78504558 eV

  energy without entropy =    -1002.78504558  energy(sigma->0) =    -1002.78504558


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


  average scaling for gradient   0.6410


 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 -86.7809       2 -54.9012       3 -51.8298       4 -55.2438       5 -55.1955
       6 -50.7606       7 -50.6340       8 -52.0823       9 -50.2697      10-103.6964
      11-105.2038      12-103.9221      13-104.8482      14-105.3921      15-103.9638
      16-105.2321      17-106.3417      18-105.7764      19-105.4410      20-105.5022
      21-105.3604      22-104.3091      23-105.5177      24 -85.3686      25 -85.5102
      26 -86.4119      27 -85.3127      28 -85.3664      29 -85.7455      30 -85.2932
      31 -83.7927      32 -87.3298      33 -85.5741      34 -84.4528      35 -85.3055
      36 -85.5282      37 -86.2917      38-126.0558      39-122.9875      40-125.6417
      41-126.6098      42-127.8901      43-125.5844      44-125.4561      45-124.9833
      46-122.3330      47-123.3922      48-127.4142      49-125.3393      50-125.6427
      51-125.5914      52-125.3893      53-124.9128      54-124.2471      55-123.0779
      56-123.3234      57-122.5684      58-125.4008      59-126.5651      60-127.3273
      61-125.4608      62-125.5795      63-125.3401      64-124.2485      65-125.3833
      66-125.1147      67-125.1517      68-125.4530      69-122.5388      70-125.5628
      71-127.7935      72-122.5202      73-126.2365      74-123.6619      75-123.1412
      76-125.0436      77-127.6523      78-126.8547      79-126.7995      80-122.8200
      81-126.9662      82-124.3166      83-122.5751      84-126.0211      85-123.6216
      86-125.4582      87-125.9212      88-125.4530      89-125.5242      90-124.0175
      91-125.5641      92-123.7061      93-123.1219      94-126.7932      95-127.1933
      96-125.4539      97-125.3519      98-123.9605      99-124.9415     100-126.0973
     101-125.0683     102-126.9865     103-126.7780     104-127.0930     105-122.3051
     106-123.9102     107-125.6403     108-124.7027     109-123.3240
 
 
 
 E-fermi :  -0.0946     XC(G=0):  -6.7212     alpha+bet : -6.1683

 Fermi energy:        -0.0945531157

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1971      1.00000
      2    -141.1520      1.00000
      3    -140.8538      1.00000
      4    -138.0175      1.00000
      5    -137.7528      1.00000
      6    -136.6942      1.00000
      7    -136.5602      1.00000
      8    -136.1992      1.00000
      9    -114.0171      1.00000
     10    -107.1671      1.00000
     11    -106.6023      1.00000
     12    -106.3421      1.00000
     13    -106.3281      1.00000
     14    -106.2632      1.00000
     15    -106.2166      1.00000
     16    -106.1814      1.00000
     17    -106.0545      1.00000
     18    -106.0269      1.00000
     19    -105.6706      1.00000
     20    -105.1308      1.00000
     21    -104.7855      1.00000
     22    -104.7493      1.00000
     23    -104.5192      1.00000
     24     -95.4419      1.00000
     25     -95.4133      1.00000
     26     -95.3974      1.00000
     27     -95.3926      1.00000
     28     -95.3754      1.00000
     29     -95.3441      1.00000
     30     -95.1042      1.00000
     31     -95.0665      1.00000
     32     -95.0512      1.00000
     33     -92.3103      1.00000
     34     -92.2004      1.00000
     35     -92.1866      1.00000
     36     -92.0470      1.00000
     37     -91.9357      1.00000
     38     -91.9177      1.00000
     39     -90.9200      1.00000
     40     -90.9105      1.00000
     41     -90.8960      1.00000
     42     -90.8066      1.00000
     43     -90.7737      1.00000
     44     -90.7449      1.00000
     45     -90.4257      1.00000
     46     -90.4148      1.00000
     47     -90.4031      1.00000
     48     -69.9744      1.00000
     49     -69.9481      1.00000
     50     -69.9227      1.00000
     51     -66.9369      1.00000
     52     -66.8889      1.00000
     53     -66.8601      1.00000
     54     -66.3551      1.00000
     55     -66.3405      1.00000
     56     -66.2947      1.00000
     57     -66.1020      1.00000
     58     -66.0987      1.00000
     59     -66.0832      1.00000
     60     -66.0545      1.00000
     61     -66.0261      1.00000
     62     -66.0251      1.00000
     63     -66.0088      1.00000
     64     -66.0027      1.00000
     65     -65.9688      1.00000
     66     -65.9588      1.00000
     67     -65.9469      1.00000
     68     -65.9455      1.00000
     69     -65.9315      1.00000
     70     -65.9075      1.00000
     71     -65.8514      1.00000
     72     -65.8350      1.00000
     73     -65.7935      1.00000
     74     -65.7794      1.00000
     75     -65.7710      1.00000
     76     -65.7341      1.00000
     77     -65.6980      1.00000
     78     -65.4232      1.00000
     79     -65.3993      1.00000
     80     -65.3747      1.00000
     81     -64.9114      1.00000
     82     -64.8693      1.00000
     83     -64.7959      1.00000
     84     -64.5648      1.00000
     85     -64.5283      1.00000
     86     -64.5123      1.00000
     87     -64.4800      1.00000
     88     -64.4645      1.00000
     89     -64.4198      1.00000
     90     -64.2856      1.00000
     91     -64.2541      1.00000
     92     -64.2021      1.00000
     93     -26.6723      1.00000
     94     -25.8828      1.00000
     95     -25.8609      1.00000
     96     -25.3623      1.00000
     97     -25.1204      1.00000
     98     -25.0591      1.00000
     99     -25.0177      1.00000
    100     -24.8212      1.00000
    101     -24.7388      1.00000
    102     -24.7284      1.00000
    103     -24.5838      1.00000
    104     -24.5743      1.00000
    105     -24.4367      1.00000
    106     -24.1677      1.00000
    107     -23.9905      1.00000
    108     -23.9133      1.00000
    109     -23.7813      1.00000
    110     -23.4628      1.00000
    111     -23.2635      1.00000
    112     -23.1976      1.00000
    113     -23.1500      1.00000
    114     -23.1306      1.00000
    115     -23.0713      1.00000
    116     -23.0248      1.00000
    117     -22.9953      1.00000
    118     -22.9624      1.00000
    119     -22.8417      1.00000
    120     -22.8044      1.00000
    121     -22.7690      1.00000
    122     -22.6835      1.00000
    123     -22.5406      1.00000
    124     -22.4196      1.00000
    125     -22.3279      1.00000
    126     -22.2571      1.00000
    127     -22.2262      1.00000
    128     -22.1721      1.00000
    129     -22.1227      1.00000
    130     -22.1098      1.00000
    131     -22.1069      1.00000
    132     -22.0891      1.00000
    133     -22.0388      1.00000
    134     -22.0084      1.00000
    135     -21.9754      1.00000
    136     -21.9354      1.00000
    137     -21.9036      1.00000
    138     -21.7984      1.00000
    139     -21.7582      1.00000
    140     -21.7336      1.00000
    141     -21.5325      1.00000
    142     -21.3361      1.00000
    143     -21.1593      1.00000
    144     -20.8517      1.00000
    145     -20.8053      1.00000
    146     -20.7493      1.00000
    147     -20.6718      1.00000
    148     -20.6117      1.00000
    149     -20.3917      1.00000
    150     -20.3432      1.00000
    151     -19.9617      1.00000
    152     -19.9010      1.00000
    153     -19.8818      1.00000
    154     -19.7940      1.00000
    155     -19.5459      1.00000
    156     -19.3179      1.00000
    157     -19.2925      1.00000
    158     -19.1236      1.00000
    159     -18.9828      1.00000
    160     -18.8818      1.00000
    161     -18.8222      1.00000
    162     -18.7897      1.00000
    163     -18.5851      1.00000
    164     -18.4094      1.00000
    165     -15.1599      1.00000
    166     -14.3560      1.00000
    167     -14.1135      1.00000
    168     -13.9142      1.00000
    169     -13.4024      1.00000
    170     -12.9258      1.00000
    171     -12.8032      1.00000
    172     -12.6330      1.00000
    173     -12.4444      1.00000
    174     -12.3182      1.00000
    175     -12.1246      1.00000
    176     -11.9757      1.00000
    177     -11.6400      1.00000
    178     -11.6316      1.00000
    179     -11.4726      1.00000
    180     -11.3577      1.00000
    181     -10.9954      1.00000
    182     -10.8220      1.00000
    183     -10.7121      1.00000
    184     -10.6668      1.00000
    185     -10.4916      1.00000
    186     -10.4203      1.00000
    187     -10.3518      1.00000
    188     -10.2510      1.00000
    189     -10.1316      1.00000
    190     -10.0951      1.00000
    191     -10.0072      1.00000
    192      -9.8714      1.00000
    193      -9.7815      1.00000
    194      -9.6720      1.00000
    195      -9.5865      1.00000
    196      -9.4997      1.00000
    197      -9.3932      1.00000
    198      -9.3350      1.00000
    199      -9.2720      1.00000
    200      -9.1323      1.00000
    201      -9.0442      1.00000
    202      -9.0091      1.00000
    203      -8.9952      1.00000
    204      -8.9197      1.00000
    205      -8.9121      1.00000
    206      -8.8790      1.00000
    207      -8.8464      1.00000
    208      -8.7899      1.00000
    209      -8.6916      1.00000
    210      -8.6363      1.00000
    211      -8.5618      1.00000
    212      -8.5445      1.00000
    213      -8.5173      1.00000
    214      -8.3749      1.00000
    215      -8.3573      1.00000
    216      -8.3034      1.00000
    217      -8.1115      1.00000
    218      -8.0495      1.00000
    219      -7.9544      1.00000
    220      -7.8744      1.00000
    221      -7.8465      1.00000
    222      -7.7686      1.00000
    223      -7.7188      1.00000
    224      -7.6846      1.00000
    225      -7.6602      1.00000
    226      -7.5959      1.00000
    227      -7.5603      1.00000
    228      -7.5184      1.00000
    229      -7.4572      1.00000
    230      -7.4191      1.00000
    231      -7.4115      1.00000
    232      -7.3437      1.00000
    233      -7.3335      1.00000
    234      -7.2851      1.00000
    235      -7.1752      1.00000
    236      -7.0973      1.00000
    237      -6.9989      1.00000
    238      -6.8775      1.00000
    239      -6.8540      1.00000
    240      -6.8163      1.00000
    241      -6.7378      1.00000
    242      -6.6973      1.00000
    243      -6.6329      1.00000
    244      -6.5879      1.00000
    245      -6.5397      1.00000
    246      -6.5054      1.00000
    247      -6.4723      1.00000
    248      -6.4041      1.00000
    249      -6.3842      1.00000
    250      -6.3614      1.00000
    251      -6.2805      1.00000
    252      -6.2525      1.00000
    253      -6.2316      1.00000
    254      -6.1951      1.00000
    255      -6.1572      1.00000
    256      -6.1339      1.00000
    257      -6.1019      1.00000
    258      -6.0769      1.00000
    259      -6.0246      1.00000
    260      -6.0050      1.00000
    261      -5.9914      1.00000
    262      -5.9679      1.00000
    263      -5.9402      1.00000
    264      -5.9264      1.00000
    265      -5.8899      1.00000
    266      -5.8640      1.00000
    267      -5.8441      1.00000
    268      -5.8309      1.00000
    269      -5.7921      1.00000
    270      -5.7717      1.00000
    271      -5.7504      1.00000
    272      -5.7120      1.00000
    273      -5.6826      1.00000
    274      -5.6570      1.00000
    275      -5.6328      1.00000
    276      -5.6048      1.00000
    277      -5.5920      1.00000
    278      -5.5739      1.00000
    279      -5.5397      1.00000
    280      -5.5120      1.00000
    281      -5.4794      1.00000
    282      -5.4507      1.00000
    283      -5.4353      1.00000
    284      -5.4145      1.00000
    285      -5.3848      1.00000
    286      -5.3694      1.00000
    287      -5.3579      1.00000
    288      -5.3398      1.00000
    289      -5.3263      1.00000
    290      -5.2815      1.00000
    291      -5.2711      1.00000
    292      -5.2367      1.00000
    293      -5.1778      1.00000
    294      -5.1384      1.00000
    295      -5.1251      1.00000
    296      -5.0917      1.00000
    297      -5.0433      1.00000
    298      -4.9938      1.00000
    299      -4.9779      1.00000
    300      -4.9198      1.00000
    301      -4.8583      1.00000
    302      -4.8395      1.00000
    303      -4.8071      1.00000
    304      -4.7170      1.00000
    305      -4.7048      1.00000
    306      -4.6588      1.00000
    307      -4.6323      1.00000
    308      -4.5377      1.00000
    309      -4.5175      1.00000
    310      -4.5011      1.00000
    311      -4.4467      1.00000
    312      -4.4244      1.00000
    313      -4.3843      1.00000
    314      -4.3687      1.00000
    315      -4.3459      1.00000
    316      -4.3048      1.00000
    317      -4.2859      1.00000
    318      -4.2581      1.00000
    319      -4.2420      1.00000
    320      -4.1811      1.00000
    321      -4.1541      1.00000
    322      -4.1185      1.00000
    323      -4.0853      1.00000
    324      -4.0614      1.00000
    325      -4.0390      1.00000
    326      -3.9721      1.00000
    327      -3.9323      1.00000
    328      -3.9239      1.00000
    329      -3.8935      1.00000
    330      -3.8798      1.00000
    331      -3.8584      1.00000
    332      -3.8305      1.00000
    333      -3.8280      1.00000
    334      -3.8094      1.00000
    335      -3.7620      1.00000
    336      -3.7361      1.00000
    337      -3.7062      1.00000
    338      -3.6977      1.00000
    339      -3.6465      1.00000
    340      -3.6338      1.00000
    341      -3.6032      1.00000
    342      -3.5784      1.00000
    343      -3.5046      1.00000
    344      -3.4801      1.00000
    345      -3.4174      1.00000
    346      -3.3525      1.00000
    347      -3.3338      1.00000
    348      -3.2884      1.00000
    349      -3.2341      1.00000
    350      -3.1558      1.00000
    351      -3.1528      1.00000
    352      -3.0870      1.00000
    353      -3.0814      1.00000
    354      -2.9973      1.00000
    355      -2.9233      1.00000
    356      -2.9092      1.00000
    357      -2.8668      1.00000
    358      -2.8031      1.00000
    359      -2.7821      1.00000
    360      -2.7640      1.00000
    361      -2.7171      1.00000
    362      -2.6834      1.00000
    363      -2.5660      1.00000
    364      -2.4976      1.00000
    365      -2.4773      1.00000
    366      -2.4321      1.00000
    367      -2.3768      1.00000
    368      -2.3394      1.00000
    369      -2.3095      1.00000
    370      -2.2195      1.00000
    371      -2.1437      1.00000
    372      -1.8758      1.00000
    373      -1.8142      1.00000
    374      -1.7869      1.00000
    375      -1.6519      1.00000
    376      -1.6295      1.00000
    377      -1.4876      1.00000
    378      -1.4438      1.00000
    379      -1.3040      1.00000
    380      -1.0381      1.00000
    381      -0.7980      1.00000
    382      -0.7725      1.00000
    383      -0.7427      1.00000
    384      -0.7378      1.00000
    385      -0.7247      1.00000
    386      -0.4527      1.00000
    387       3.1393      0.00000
    388       3.7180      0.00000
    389       3.8344      0.00000
    390       3.9272      0.00000
    391       4.3058      0.00000
    392       4.5314      0.00000
    393       4.6318      0.00000
    394       4.7790      0.00000
    395       4.8449      0.00000
    396       4.9037      0.00000
    397       4.9443      0.00000
    398       5.0475      0.00000
    399       5.1931      0.00000
    400       5.2333      0.00000
    401       5.4554      0.00000
    402       5.4915      0.00000
    403       5.4966      0.00000
    404       5.5591      0.00000
    405       5.6656      0.00000
    406       5.7127      0.00000
    407       5.7580      0.00000
    408       5.7713      0.00000
    409       5.9122      0.00000
    410       5.9618      0.00000
    411       5.9646      0.00000
    412       6.0093      0.00000
    413       6.0411      0.00000
    414       6.0970      0.00000
    415       6.1225      0.00000
    416       6.1926      0.00000
    417       6.2108      0.00000
    418       6.2783      0.00000
    419       6.3192      0.00000
    420       6.3749      0.00000
    421       6.4083      0.00000
    422       6.4623      0.00000
    423       6.5015      0.00000
    424       6.5347      0.00000
    425       6.5850      0.00000
    426       6.6157      0.00000
    427       6.6860      0.00000
    428       6.7056      0.00000
    429       6.7778      0.00000
    430       6.8303      0.00000
    431       6.8896      0.00000
    432       6.9360      0.00000
    433       6.9508      0.00000
    434       6.9903      0.00000
    435       6.9962      0.00000
    436       7.0865      0.00000
    437       7.1017      0.00000
    438       7.1557      0.00000
    439       7.1900      0.00000
    440       7.2471      0.00000
    441       7.2720      0.00000
    442       7.2876      0.00000
    443       7.3438      0.00000
    444       7.3685      0.00000
    445       7.3914      0.00000
    446       7.4330      0.00000
    447       7.4345      0.00000
    448       7.4721      0.00000
    449       7.4903      0.00000
    450       7.5249      0.00000
    451       7.5455      0.00000
    452       7.5761      0.00000
    453       7.5828      0.00000
    454       7.6215      0.00000
    455       7.6624      0.00000
    456       7.7026      0.00000
    457       7.7498      0.00000
    458       7.7651      0.00000
    459       7.7762      0.00000
    460       7.8057      0.00000
    461       7.8309      0.00000
    462       7.8692      0.00000
    463       7.8940      0.00000
    464       7.9249      0.00000
    465       7.9477      0.00000
    466       7.9927      0.00000
    467       8.0108      0.00000
    468       8.0303      0.00000
    469       8.0949      0.00000
    470       8.1258      0.00000
    471       8.1535      0.00000
    472       8.1627      0.00000
    473       8.2120      0.00000
    474       8.2257      0.00000
    475       8.2369      0.00000
    476       8.2814      0.00000
    477       8.3082      0.00000
    478       8.3413      0.00000
    479       8.3638      0.00000
    480       8.3999      0.00000
    481       8.4221      0.00000
    482       8.4405      0.00000
    483       8.4831      0.00000
    484       8.5390      0.00000
    485       8.5861      0.00000
    486       8.6211      0.00000
    487       8.6358      0.00000
    488       8.6843      0.00000
    489       8.7031      0.00000
    490       8.7377      0.00000
    491       8.7529      0.00000
    492       8.7670      0.00000
    493       8.7988      0.00000
    494       8.8703      0.00000
    495       8.8938      0.00000
    496       8.9084      0.00000
    497       8.9503      0.00000
    498       8.9988      0.00000
    499       9.0100      0.00000
    500       9.0887      0.00000
    501       9.0996      0.00000
    502       9.1274      0.00000
    503       9.1452      0.00000
    504       9.1842      0.00000
    505       9.2101      0.00000
    506       9.2439      0.00000
    507       9.2651      0.00000
    508       9.2907      0.00000
    509       9.3499      0.00000
    510       9.4371      0.00000
    511       9.4602      0.00000
    512       9.4674      0.00000
    513       9.4850      0.00000
    514       9.5042      0.00000
    515       9.5167      0.00000
    516       9.6019      0.00000
    517       9.6299      0.00000
    518       9.6680      0.00000
    519       9.7430      0.00000
    520       9.7801      0.00000
 Fermi energy:        -0.0945531157

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1972      1.00000
      2    -141.1517      1.00000
      3    -140.8538      1.00000
      4    -138.0175      1.00000
      5    -137.7528      1.00000
      6    -136.6943      1.00000
      7    -136.5602      1.00000
      8    -136.1992      1.00000
      9    -114.1020      1.00000
     10    -107.1670      1.00000
     11    -106.6023      1.00000
     12    -106.3421      1.00000
     13    -106.3281      1.00000
     14    -106.2632      1.00000
     15    -106.2166      1.00000
     16    -106.1814      1.00000
     17    -106.0545      1.00000
     18    -106.0268      1.00000
     19    -105.6706      1.00000
     20    -105.1308      1.00000
     21    -104.7855      1.00000
     22    -104.7493      1.00000
     23    -104.5192      1.00000
     24     -95.4420      1.00000
     25     -95.4135      1.00000
     26     -95.3975      1.00000
     27     -95.3927      1.00000
     28     -95.3758      1.00000
     29     -95.3442      1.00000
     30     -95.1042      1.00000
     31     -95.0665      1.00000
     32     -95.0512      1.00000
     33     -92.3103      1.00000
     34     -92.2003      1.00000
     35     -92.1866      1.00000
     36     -92.0470      1.00000
     37     -91.9357      1.00000
     38     -91.9177      1.00000
     39     -90.9200      1.00000
     40     -90.9105      1.00000
     41     -90.8960      1.00000
     42     -90.8066      1.00000
     43     -90.7737      1.00000
     44     -90.7449      1.00000
     45     -90.4257      1.00000
     46     -90.4148      1.00000
     47     -90.4031      1.00000
     48     -70.0194      1.00000
     49     -70.0120      1.00000
     50     -69.9975      1.00000
     51     -66.9368      1.00000
     52     -66.8887      1.00000
     53     -66.8600      1.00000
     54     -66.3551      1.00000
     55     -66.3405      1.00000
     56     -66.2947      1.00000
     57     -66.1020      1.00000
     58     -66.0986      1.00000
     59     -66.0832      1.00000
     60     -66.0545      1.00000
     61     -66.0261      1.00000
     62     -66.0251      1.00000
     63     -66.0088      1.00000
     64     -66.0027      1.00000
     65     -65.9688      1.00000
     66     -65.9588      1.00000
     67     -65.9469      1.00000
     68     -65.9455      1.00000
     69     -65.9315      1.00000
     70     -65.9074      1.00000
     71     -65.8514      1.00000
     72     -65.8350      1.00000
     73     -65.7935      1.00000
     74     -65.7794      1.00000
     75     -65.7710      1.00000
     76     -65.7341      1.00000
     77     -65.6979      1.00000
     78     -65.4232      1.00000
     79     -65.3993      1.00000
     80     -65.3747      1.00000
     81     -64.9114      1.00000
     82     -64.8693      1.00000
     83     -64.7959      1.00000
     84     -64.5648      1.00000
     85     -64.5283      1.00000
     86     -64.5123      1.00000
     87     -64.4800      1.00000
     88     -64.4645      1.00000
     89     -64.4198      1.00000
     90     -64.2856      1.00000
     91     -64.2541      1.00000
     92     -64.2021      1.00000
     93     -26.6653      1.00000
     94     -25.8827      1.00000
     95     -25.8520      1.00000
     96     -25.3558      1.00000
     97     -25.1185      1.00000
     98     -25.0565      1.00000
     99     -25.0156      1.00000
    100     -24.8212      1.00000
    101     -24.7380      1.00000
    102     -24.7275      1.00000
    103     -24.5838      1.00000
    104     -24.5691      1.00000
    105     -24.4328      1.00000
    106     -24.1676      1.00000
    107     -23.9762      1.00000
    108     -23.8922      1.00000
    109     -23.7740      1.00000
    110     -23.4547      1.00000
    111     -23.2562      1.00000
    112     -23.1971      1.00000
    113     -23.1493      1.00000
    114     -23.1300      1.00000
    115     -23.0682      1.00000
    116     -23.0218      1.00000
    117     -22.9953      1.00000
    118     -22.9623      1.00000
    119     -22.8402      1.00000
    120     -22.8029      1.00000
    121     -22.7682      1.00000
    122     -22.6834      1.00000
    123     -22.5322      1.00000
    124     -22.4168      1.00000
    125     -22.3278      1.00000
    126     -22.2562      1.00000
    127     -22.2259      1.00000
    128     -22.1715      1.00000
    129     -22.1226      1.00000
    130     -22.1090      1.00000
    131     -22.1063      1.00000
    132     -22.0891      1.00000
    133     -22.0386      1.00000
    134     -22.0084      1.00000
    135     -21.9753      1.00000
    136     -21.9353      1.00000
    137     -21.9034      1.00000
    138     -21.7984      1.00000
    139     -21.7582      1.00000
    140     -21.7336      1.00000
    141     -21.5228      1.00000
    142     -21.3348      1.00000
    143     -21.1589      1.00000
    144     -20.8516      1.00000
    145     -20.8053      1.00000
    146     -20.7493      1.00000
    147     -20.6718      1.00000
    148     -20.6116      1.00000
    149     -20.3916      1.00000
    150     -20.3431      1.00000
    151     -19.9616      1.00000
    152     -19.9011      1.00000
    153     -19.8817      1.00000
    154     -19.7940      1.00000
    155     -19.5459      1.00000
    156     -19.3177      1.00000
    157     -19.2925      1.00000
    158     -19.1236      1.00000
    159     -18.9828      1.00000
    160     -18.8818      1.00000
    161     -18.8222      1.00000
    162     -18.7897      1.00000
    163     -18.5851      1.00000
    164     -18.4094      1.00000
    165     -15.1556      1.00000
    166     -14.3559      1.00000
    167     -14.1094      1.00000
    168     -13.9095      1.00000
    169     -13.3997      1.00000
    170     -12.9214      1.00000
    171     -12.8030      1.00000
    172     -12.6308      1.00000
    173     -12.4422      1.00000
    174     -12.3173      1.00000
    175     -12.1243      1.00000
    176     -11.9727      1.00000
    177     -11.6322      1.00000
    178     -11.6249      1.00000
    179     -11.4713      1.00000
    180     -11.3546      1.00000
    181     -10.9900      1.00000
    182     -10.8201      1.00000
    183     -10.7101      1.00000
    184     -10.6622      1.00000
    185     -10.4899      1.00000
    186     -10.4189      1.00000
    187     -10.3505      1.00000
    188     -10.2485      1.00000
    189     -10.1303      1.00000
    190     -10.0941      1.00000
    191     -10.0063      1.00000
    192      -9.8696      1.00000
    193      -9.7799      1.00000
    194      -9.6709      1.00000
    195      -9.5850      1.00000
    196      -9.4990      1.00000
    197      -9.3914      1.00000
    198      -9.3335      1.00000
    199      -9.2705      1.00000
    200      -9.1298      1.00000
    201      -9.0426      1.00000
    202      -9.0066      1.00000
    203      -8.9936      1.00000
    204      -8.9167      1.00000
    205      -8.9109      1.00000
    206      -8.8765      1.00000
    207      -8.8435      1.00000
    208      -8.7889      1.00000
    209      -8.6909      1.00000
    210      -8.6334      1.00000
    211      -8.5606      1.00000
    212      -8.5436      1.00000
    213      -8.5152      1.00000
    214      -8.3709      1.00000
    215      -8.3553      1.00000
    216      -8.2988      1.00000
    217      -8.1011      1.00000
    218      -8.0434      1.00000
    219      -7.9533      1.00000
    220      -7.8727      1.00000
    221      -7.8447      1.00000
    222      -7.7503      1.00000
    223      -7.7122      1.00000
    224      -7.6797      1.00000
    225      -7.6549      1.00000
    226      -7.5912      1.00000
    227      -7.5570      1.00000
    228      -7.5155      1.00000
    229      -7.4518      1.00000
    230      -7.4131      1.00000
    231      -7.4082      1.00000
    232      -7.3430      1.00000
    233      -7.3315      1.00000
    234      -7.2844      1.00000
    235      -7.1665      1.00000
    236      -7.0949      1.00000
    237      -6.9945      1.00000
    238      -6.8747      1.00000
    239      -6.8526      1.00000
    240      -6.8117      1.00000
    241      -6.7346      1.00000
    242      -6.6947      1.00000
    243      -6.6313      1.00000
    244      -6.5850      1.00000
    245      -6.5374      1.00000
    246      -6.5035      1.00000
    247      -6.4698      1.00000
    248      -6.4023      1.00000
    249      -6.3777      1.00000
    250      -6.3597      1.00000
    251      -6.2790      1.00000
    252      -6.2489      1.00000
    253      -6.2302      1.00000
    254      -6.1947      1.00000
    255      -6.1524      1.00000
    256      -6.1319      1.00000
    257      -6.0986      1.00000
    258      -6.0729      1.00000
    259      -6.0235      1.00000
    260      -6.0022      1.00000
    261      -5.9884      1.00000
    262      -5.9660      1.00000
    263      -5.9359      1.00000
    264      -5.9214      1.00000
    265      -5.8713      1.00000
    266      -5.8597      1.00000
    267      -5.8430      1.00000
    268      -5.8270      1.00000
    269      -5.7888      1.00000
    270      -5.7709      1.00000
    271      -5.7486      1.00000
    272      -5.7068      1.00000
    273      -5.6801      1.00000
    274      -5.6541      1.00000
    275      -5.6207      1.00000
    276      -5.6039      1.00000
    277      -5.5881      1.00000
    278      -5.5728      1.00000
    279      -5.5385      1.00000
    280      -5.5105      1.00000
    281      -5.4775      1.00000
    282      -5.4497      1.00000
    283      -5.4343      1.00000
    284      -5.4123      1.00000
    285      -5.3830      1.00000
    286      -5.3675      1.00000
    287      -5.3568      1.00000
    288      -5.3381      1.00000
    289      -5.3251      1.00000
    290      -5.2797      1.00000
    291      -5.2687      1.00000
    292      -5.2359      1.00000
    293      -5.1754      1.00000
    294      -5.1373      1.00000
    295      -5.1202      1.00000
    296      -5.0862      1.00000
    297      -5.0397      1.00000
    298      -4.9934      1.00000
    299      -4.9748      1.00000
    300      -4.9170      1.00000
    301      -4.8547      1.00000
    302      -4.8390      1.00000
    303      -4.8003      1.00000
    304      -4.7125      1.00000
    305      -4.6994      1.00000
    306      -4.6576      1.00000
    307      -4.6296      1.00000
    308      -4.5369      1.00000
    309      -4.5159      1.00000
    310      -4.4985      1.00000
    311      -4.4455      1.00000
    312      -4.4222      1.00000
    313      -4.3830      1.00000
    314      -4.3675      1.00000
    315      -4.3448      1.00000
    316      -4.3035      1.00000
    317      -4.2847      1.00000
    318      -4.2578      1.00000
    319      -4.2412      1.00000
    320      -4.1803      1.00000
    321      -4.1511      1.00000
    322      -4.1178      1.00000
    323      -4.0832      1.00000
    324      -4.0605      1.00000
    325      -4.0385      1.00000
    326      -3.9717      1.00000
    327      -3.9322      1.00000
    328      -3.9226      1.00000
    329      -3.8931      1.00000
    330      -3.8793      1.00000
    331      -3.8577      1.00000
    332      -3.8301      1.00000
    333      -3.8275      1.00000
    334      -3.8091      1.00000
    335      -3.7616      1.00000
    336      -3.7356      1.00000
    337      -3.7058      1.00000
    338      -3.6975      1.00000
    339      -3.6448      1.00000
    340      -3.6334      1.00000
    341      -3.6031      1.00000
    342      -3.5781      1.00000
    343      -3.5043      1.00000
    344      -3.4795      1.00000
    345      -3.4171      1.00000
    346      -3.3510      1.00000
    347      -3.3331      1.00000
    348      -3.2869      1.00000
    349      -3.2323      1.00000
    350      -3.1556      1.00000
    351      -3.1493      1.00000
    352      -3.0863      1.00000
    353      -3.0807      1.00000
    354      -2.9965      1.00000
    355      -2.9231      1.00000
    356      -2.9091      1.00000
    357      -2.8666      1.00000
    358      -2.8030      1.00000
    359      -2.7819      1.00000
    360      -2.7639      1.00000
    361      -2.7169      1.00000
    362      -2.6833      1.00000
    363      -2.5659      1.00000
    364      -2.4975      1.00000
    365      -2.4773      1.00000
    366      -2.4319      1.00000
    367      -2.3768      1.00000
    368      -2.3394      1.00000
    369      -2.3094      1.00000
    370      -2.2194      1.00000
    371      -2.1437      1.00000
    372      -1.8757      1.00000
    373      -1.8141      1.00000
    374      -1.7868      1.00000
    375      -1.6519      1.00000
    376      -1.6295      1.00000
    377      -1.4876      1.00000
    378      -1.4438      1.00000
    379      -1.3040      1.00000
    380      -1.0381      1.00000
    381      -0.6223      1.00000
    382      -0.5996      1.00000
    383      -0.5724      1.00000
    384      -0.5537      1.00000
    385      -0.5474      1.00000
    386       0.9250      0.00000
    387       3.2284      0.00000
    388       4.0082      0.00000
    389       4.0981      0.00000
    390       4.2550      0.00000
    391       4.4458      0.00000
    392       4.6742      0.00000
    393       4.8442      0.00000
    394       4.8600      0.00000
    395       4.9432      0.00000
    396       5.0045      0.00000
    397       5.0602      0.00000
    398       5.1379      0.00000
    399       5.2257      0.00000
    400       5.2615      0.00000
    401       5.4757      0.00000
    402       5.5062      0.00000
    403       5.5200      0.00000
    404       5.5693      0.00000
    405       5.6890      0.00000
    406       5.7247      0.00000
    407       5.8079      0.00000
    408       5.8477      0.00000
    409       5.9461      0.00000
    410       5.9688      0.00000
    411       6.0001      0.00000
    412       6.0353      0.00000
    413       6.0905      0.00000
    414       6.1189      0.00000
    415       6.1354      0.00000
    416       6.2193      0.00000
    417       6.2306      0.00000
    418       6.2971      0.00000
    419       6.3514      0.00000
    420       6.3980      0.00000
    421       6.4304      0.00000
    422       6.4848      0.00000
    423       6.5106      0.00000
    424       6.5596      0.00000
    425       6.6240      0.00000
    426       6.6263      0.00000
    427       6.6992      0.00000
    428       6.7366      0.00000
    429       6.8058      0.00000
    430       6.8529      0.00000
    431       6.8989      0.00000
    432       6.9489      0.00000
    433       6.9636      0.00000
    434       6.9965      0.00000
    435       7.0024      0.00000
    436       7.0944      0.00000
    437       7.1225      0.00000
    438       7.1697      0.00000
    439       7.2065      0.00000
    440       7.2568      0.00000
    441       7.2967      0.00000
    442       7.2992      0.00000
    443       7.3493      0.00000
    444       7.3824      0.00000
    445       7.4023      0.00000
    446       7.4376      0.00000
    447       7.4460      0.00000
    448       7.4776      0.00000
    449       7.5003      0.00000
    450       7.5310      0.00000
    451       7.5560      0.00000
    452       7.5834      0.00000
    453       7.5927      0.00000
    454       7.6302      0.00000
    455       7.6720      0.00000
    456       7.7112      0.00000
    457       7.7605      0.00000
    458       7.7731      0.00000
    459       7.7838      0.00000
    460       7.8149      0.00000
    461       7.8369      0.00000
    462       7.8809      0.00000
    463       7.9022      0.00000
    464       7.9337      0.00000
    465       7.9577      0.00000
    466       8.0058      0.00000
    467       8.0270      0.00000
    468       8.0398      0.00000
    469       8.1022      0.00000
    470       8.1315      0.00000
    471       8.1623      0.00000
    472       8.1745      0.00000
    473       8.2240      0.00000
    474       8.2373      0.00000
    475       8.2497      0.00000
    476       8.2913      0.00000
    477       8.3194      0.00000
    478       8.3538      0.00000
    479       8.3719      0.00000
    480       8.4053      0.00000
    481       8.4343      0.00000
    482       8.4501      0.00000
    483       8.4900      0.00000
    484       8.5451      0.00000
    485       8.5951      0.00000
    486       8.6313      0.00000
    487       8.6618      0.00000
    488       8.6983      0.00000
    489       8.7093      0.00000
    490       8.7506      0.00000
    491       8.7668      0.00000
    492       8.7751      0.00000
    493       8.8091      0.00000
    494       8.8772      0.00000
    495       8.9050      0.00000
    496       8.9189      0.00000
    497       8.9615      0.00000
    498       9.0065      0.00000
    499       9.0154      0.00000
    500       9.0999      0.00000
    501       9.1085      0.00000
    502       9.1435      0.00000
    503       9.1589      0.00000
    504       9.1911      0.00000
    505       9.2141      0.00000
    506       9.2581      0.00000
    507       9.2759      0.00000
    508       9.3078      0.00000
    509       9.3615      0.00000
    510       9.4489      0.00000
    511       9.4707      0.00000
    512       9.4776      0.00000
    513       9.4958      0.00000
    514       9.5209      0.00000
    515       9.5267      0.00000
    516       9.6127      0.00000
    517       9.6451      0.00000
    518       9.6759      0.00000
    519       9.7676      0.00000
    520       9.7955      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
-80.075  16.045 -16.331  -0.003   0.002   0.021  -0.002   0.000
 16.045   3.727  -6.565  -0.001   0.002  -0.002  -0.002   0.003
-16.331  -6.565  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.257   0.001   0.025 -63.874   0.001
  0.002   0.002  -0.003   0.001 -73.271  -0.011   0.001 -63.885
  0.021  -0.002   0.002   0.025  -0.011 -73.277   0.021  -0.009
 -0.002  -0.002  -0.002 -63.874   0.001   0.021 -55.747   0.000
  0.000   0.003   0.002   0.001 -63.885  -0.009   0.000 -55.757
  0.017  -0.000   0.005   0.021  -0.009 -63.890   0.017  -0.007
  0.009   0.004  -0.022   8.640   0.002   0.016   5.065   0.002
 -0.014  -0.006   0.033   0.002   8.633  -0.010   0.002   5.060
 -0.001  -0.007   0.028   0.016  -0.010   8.632   0.014  -0.009
  0.027  -0.007   0.016   0.012   0.000   0.001   0.010   0.000
  0.001  -0.001   0.001  -0.004   0.001   0.000  -0.003   0.001
 -0.002   0.001  -0.001  -0.001  -0.003  -0.007  -0.001  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.005   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.012  -0.002  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002   0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.003   0.003   0.000  -0.004   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.005  -0.001  -0.014   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.007
 -0.006   0.001  -0.002  -0.004   0.003   0.002  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.000  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.049 -16.370  -0.004   0.005   0.022  -0.004   0.004
 16.049   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.370  -6.465  15.996  -0.004   0.007   0.006  -0.004   0.006
 -0.004  -0.001  -0.004 -73.316   0.000   0.006 -63.929   0.000
  0.005   0.001   0.007   0.000 -73.325  -0.001   0.000 -63.937
  0.022  -0.001   0.006   0.006  -0.001 -73.327   0.006  -0.001
 -0.004  -0.001  -0.004 -63.929   0.000   0.006 -55.791   0.000
  0.004   0.001   0.006   0.000 -63.937  -0.001   0.000 -55.799
  0.019  -0.000   0.006   0.006  -0.001 -63.939   0.007  -0.002
  0.003   0.004  -0.004   8.525   0.002  -0.017   4.979   0.002
 -0.004  -0.005   0.005   0.002   8.528   0.009   0.002   4.983
  0.003  -0.007   0.013  -0.017   0.009   8.528  -0.018   0.009
  0.006   0.009  -0.014   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001   0.001   0.001
 -0.002  -0.001   0.001  -0.000  -0.003  -0.005  -0.000  -0.003
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.011  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.000  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.000   0.001  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.005   0.003   0.006  -0.000  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.003   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.002   0.002  -0.002  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.053  -0.001  -0.066   0.101   0.071   0.071  -0.109  -0.077  -0.002   0.003   0.002  -0.040   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.976  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.006
 -0.001   0.101  -0.000  -0.007   1.997  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.026   0.063
 -0.000   0.071  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.017  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.019
 -0.000   0.071  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.109   0.000   0.007  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.028  -0.068
  0.000  -0.077  -0.000   0.006   0.000  -0.017  -0.007  -0.000   0.048   0.000   0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.040  -0.000   0.041   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.051  -0.018   0.006  -0.055   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.026  -0.002  -0.016  -0.028   0.002   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.013   0.000   0.006   0.063   0.019  -0.007  -0.068  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.026  -0.015   0.017  -0.029   0.000  -0.001   0.001   0.001  -0.002   0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.002  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -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  -0.002
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.019  -0.001  -0.058   0.094   0.047   0.064  -0.103  -0.051  -0.002   0.003   0.001   0.057  -0.001  -0.005  -0.032
 -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  -0.058   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.094  -0.000  -0.006   0.009   0.006   0.006  -0.014  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.013   0.015
 -0.000   0.047   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.016
 -0.000   0.064  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.103   0.000   0.006  -0.014  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.017
  0.000  -0.051  -0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.057  -0.000   0.008   0.003  -0.011  -0.008  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.005   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.015   0.016  -0.003  -0.017  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0041
    FORNL :  cpu time      0.2548: real time      0.2554
    STRESS:  cpu time      2.5716: real time      2.5784
    FORCOR:  cpu time      0.4282: real time      0.4292
    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  1004.01185  1004.01185  1004.01185
  Ewald     322.55823 -2154.27087 -4201.94843  -687.66764   185.41501 -2086.87129
  Hartree 23230.19270 21073.03453 19347.84113  -709.61223   221.40196 -2063.78595
  E(xc)   -4579.41268 -4579.37839 -4578.31384    -0.52882     0.32013    -0.29681
  Local  -38943.71931-34309.40907-30540.85463  1403.17276  -410.83939  4152.68685
  n-local   441.54375   428.22337   416.07068     7.77233    -4.50628     2.59009
  augment  3753.06025  3753.46380  3755.37727    -1.23030     0.71008    -0.86059
  Kinetic 14771.68310 14784.36925 14797.44280   -11.78006     7.56556    -3.33065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08212     0.04446    -0.37316     0.12604     0.06708     0.13165
  in kB      -0.05771     0.03124    -0.26224     0.08857     0.04714     0.09252
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.89
      direct lattice vectors                 reciprocal lattice vectors
    13.704818525  0.195980148  0.071275783     0.072377283  0.041241699 -0.000001093
    -6.682116131 11.726802581 -0.129927921    -0.001213727  0.084591779  0.000780086
     0.073559579 -0.128720735 14.072810922    -0.000377781  0.000572117  0.071066217

  length of vectors
    13.706405045 13.497609271 14.073591841     0.083302754  0.084604082  0.071069524


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.887E+03 0.481E+03 -.639E+03   0.885E+03 -.479E+03 0.636E+03   0.165E+01 -.217E+01 0.324E+01
   -.440E+02 0.266E+03 0.234E+03   0.373E+02 -.265E+03 -.232E+03   0.675E+01 -.127E+01 -.197E+01
   -.542E+02 -.243E+03 -.186E+03   0.536E+02 0.254E+03 0.187E+03   0.596E+00 -.117E+02 -.188E+01
   -.123E+03 -.298E+03 0.259E+03   0.123E+03 0.302E+03 -.259E+03   -.522E+00 -.437E+01 -.649E+00
   0.243E+03 0.234E+03 -.134E+02   -.239E+03 -.237E+03 0.839E+01   -.370E+01 0.237E+01 0.505E+01
   -.372E+02 -.289E+03 -.232E+03   0.347E+02 0.289E+03 0.234E+03   0.245E+01 -.825E-01 -.145E+01
   -.281E+03 -.145E+03 0.213E+03   0.283E+03 0.146E+03 -.215E+03   -.233E+01 -.155E+01 0.181E+01
   -.167E+02 0.366E+03 0.284E+03   0.657E+01 -.357E+03 -.276E+03   0.101E+02 -.833E+01 -.850E+01
   -.348E+01 0.303E+03 0.192E+03   0.475E+01 -.301E+03 -.190E+03   -.127E+01 -.180E+01 -.159E+01
   -.147E+03 -.167E+03 0.137E+03   0.146E+03 0.160E+03 -.139E+03   0.629E+00 0.718E+01 0.196E+01
   0.280E+02 0.219E+03 0.127E+03   -.154E+02 -.220E+03 -.127E+03   -.126E+02 0.157E+01 0.620E+00
   -.219E+03 -.467E+02 -.246E+03   0.227E+03 0.396E+02 0.244E+03   -.773E+01 0.711E+01 0.200E+01
   0.302E+02 -.270E+03 -.164E+03   -.353E+02 0.267E+03 0.164E+03   0.512E+01 0.333E+01 -.705E+00
   0.230E+03 -.744E+02 0.265E+03   -.232E+03 0.758E+02 -.257E+03   0.129E+01 -.139E+01 -.818E+01
   -.243E+03 -.135E+03 0.185E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.341E+00 0.659E+01
   0.168E+02 0.273E+03 0.258E+03   -.128E+02 -.279E+03 -.259E+03   -.400E+01 0.579E+01 0.130E+01
   -.236E+02 0.748E+02 -.273E+03   0.226E+02 -.769E+02 0.279E+03   0.923E+00 0.215E+01 -.603E+01
   -.292E+03 0.130E+03 -.223E+03   0.292E+03 -.134E+03 0.215E+03   0.403E+00 0.384E+01 0.781E+01
   0.282E+03 -.601E+02 0.287E+03   -.282E+03 0.646E+02 -.276E+03   -.353E+00 -.452E+01 -.120E+02
   0.350E+03 -.139E+03 0.147E+03   -.339E+03 0.136E+03 -.155E+03   -.108E+02 0.265E+01 0.795E+01
   -.298E+02 -.322E+03 -.212E+03   0.191E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.225E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.171E+03   0.277E+01 -.778E+01 -.488E+01
   -.308E+01 -.310E+03 -.280E+03   0.339E+01 0.308E+03 0.268E+03   -.305E+00 0.254E+01 0.121E+02
   0.131E+03 0.648E+02 -.855E+02   -.133E+03 -.632E+02 0.915E+02   0.197E+01 -.173E+01 -.622E+01
   0.887E+02 0.935E+02 -.731E+02   -.859E+02 -.980E+02 0.699E+02   -.293E+01 0.481E+01 0.332E+01
   -.512E+02 -.162E+03 -.279E+02   0.563E+02 0.164E+03 0.241E+02   -.532E+01 -.201E+01 0.400E+01
   0.834E+02 -.124E+03 0.114E+03   -.871E+02 0.126E+03 -.110E+03   0.392E+01 -.306E+01 -.419E+01
   0.886E+02 -.843E+02 0.104E+03   -.891E+02 0.846E+02 -.110E+03   0.560E+00 -.279E+00 0.626E+01
   -.355E+02 0.236E+01 -.138E+03   0.362E+02 -.118E+01 0.144E+03   -.669E+00 -.119E+01 -.647E+01
   -.935E+02 0.129E+03 -.106E+03   0.894E+02 -.128E+03 0.100E+03   0.430E+01 -.138E+01 0.570E+01
   -.633E+02 0.937E+02 -.118E+03   0.627E+02 -.943E+02 0.116E+03   0.698E+00 0.590E+00 0.160E+01
   0.987E+02 0.119E+03 0.130E+03   -.988E+02 -.120E+03 -.125E+03   0.120E+00 0.180E+00 -.521E+01
   -.103E+03 -.683E+02 0.994E+02   0.999E+02 0.726E+02 -.974E+02   0.321E+01 -.452E+01 -.206E+01
   -.928E+02 -.247E+02 0.588E+02   0.937E+02 0.217E+02 -.581E+02   -.941E+00 0.314E+01 -.749E+00
   0.144E+03 0.563E+01 -.982E+02   -.138E+03 -.108E+02 0.966E+02   -.618E+01 0.540E+01 0.167E+01
   0.527E+02 -.811E+02 0.937E+02   -.507E+02 0.809E+02 -.999E+02   -.204E+01 0.186E+00 0.653E+01
   0.829E+02 0.999E+02 -.593E+02   -.812E+02 -.955E+02 0.613E+02   -.188E+01 -.467E+01 -.207E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.226E+03 0.149E+03   -.391E+02 -.160E+01 -.250E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.979E+02   -.186E+02 0.162E+02 0.364E+01
   0.120E+03 -.114E+03 -.299E+03   -.101E+03 0.126E+03 0.321E+03   -.184E+02 -.119E+02 -.224E+02
   -.648E+02 -.245E+03 0.353E+03   0.803E+02 0.251E+03 -.378E+03   -.155E+02 -.582E+01 0.254E+02
   0.257E+03 -.358E+01 0.355E+03   -.265E+03 0.220E+02 -.379E+03   0.844E+01 -.185E+02 0.237E+02
   0.158E+02 -.878E+02 -.280E+03   0.738E+01 0.100E+03 0.302E+03   -.233E+02 -.125E+02 -.220E+02
   -.846E+02 -.131E+03 0.263E+03   0.106E+03 0.112E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.781E+02 -.164E+03 -.183E+03   -.484E+02 0.182E+03 0.187E+03   -.298E+02 -.178E+02 -.460E+01
   0.249E+03 -.229E+03 0.159E+03   -.269E+03 0.247E+03 -.161E+03   0.199E+02 -.173E+02 0.128E+01
   0.175E+03 -.179E+03 0.124E+03   -.190E+03 0.200E+03 -.123E+03   0.142E+02 -.210E+02 -.172E+01
   -.210E+03 -.834E+02 -.960E+02   0.220E+03 0.690E+02 0.112E+03   -.920E+01 0.145E+02 -.160E+02
   -.714E+02 -.117E+03 0.310E+03   0.930E+02 0.103E+03 -.332E+03   -.217E+02 0.139E+02 0.221E+02
   0.869E+02 0.644E+02 -.334E+03   -.105E+03 -.457E+02 0.357E+03   0.185E+02 -.188E+02 -.228E+02
   -.452E+02 0.114E+03 0.280E+03   0.205E+02 -.126E+03 -.298E+03   0.247E+02 0.127E+02 0.177E+02
   0.785E+02 0.141E+03 -.371E+03   -.982E+02 -.130E+03 0.400E+03   0.197E+02 -.113E+02 -.293E+02
   -.638E+02 0.583E+02 0.140E+03   0.431E+02 -.617E+02 -.145E+03   0.208E+02 0.341E+01 0.564E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.362E+03   0.172E+02 -.137E+02 -.235E+02
   0.109E+03 0.159E+03 0.438E+03   -.113E+03 -.168E+03 -.463E+03   0.422E+01 0.902E+01 0.250E+02
   -.145E+03 -.722E+02 -.232E+03   0.143E+03 0.706E+02 0.253E+03   0.289E+01 0.162E+01 -.218E+02
   -.604E+02 -.155E+03 -.146E+03   0.561E+02 0.158E+03 0.157E+03   0.442E+01 -.295E+01 -.111E+02
   0.344E+03 0.978E+02 0.159E+03   -.368E+03 -.127E+03 -.163E+03   0.234E+02 0.294E+02 0.406E+01
   -.738E+02 0.477E+03 0.377E+02   0.906E+02 -.505E+03 -.318E+02   -.169E+02 0.277E+02 -.600E+01
   -.341E+03 -.301E+03 0.719E+02   0.351E+03 0.322E+03 -.595E+02   -.926E+01 -.216E+02 -.124E+02
   0.343E+03 0.637E+02 0.123E+03   -.369E+03 -.880E+02 -.122E+03   0.255E+02 0.244E+02 -.169E+01
   -.168E+03 0.220E+03 0.169E+02   0.203E+03 -.234E+03 -.156E+02   -.352E+02 0.143E+02 -.135E+01
   0.389E+03 -.131E+03 -.844E+02   -.414E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.241E+02
   -.697E+02 0.405E+03 -.810E+02   0.918E+02 -.425E+03 0.986E+02   -.222E+02 0.196E+02 -.177E+02
   0.726E+02 -.405E+03 0.669E+02   -.962E+02 0.419E+03 -.885E+02   0.237E+02 -.138E+02 0.216E+02
   -.296E+03 0.135E+03 -.684E+02   0.323E+03 -.124E+03 0.542E+02   -.270E+02 -.107E+02 0.142E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.530E+02   0.351E+02 -.146E+02 0.482E+01
   0.622E+02 -.368E+03 0.603E+02   -.879E+02 0.386E+03 -.776E+02   0.258E+02 -.182E+02 0.174E+02
   -.345E+03 -.307E+03 -.244E+03   0.360E+03 0.325E+03 0.260E+03   -.148E+02 -.185E+02 -.161E+02
   -.376E+03 0.252E+02 -.425E+02   0.403E+03 -.553E+01 0.333E+02   -.276E+02 -.197E+02 0.922E+01
   0.366E+03 0.288E+03 0.298E+02   -.370E+03 -.316E+03 -.380E+02   0.431E+01 0.281E+02 0.822E+01
   0.824E+02 0.188E+03 0.137E+03   -.832E+02 -.192E+03 -.147E+03   0.778E+00 0.478E+01 0.102E+02
   0.447E+02 0.211E+03 0.136E+03   -.665E+02 -.204E+03 -.131E+03   0.218E+02 -.712E+01 -.468E+01
   -.949E+02 -.254E+03 -.251E+03   0.105E+03 0.263E+03 0.259E+03   -.975E+01 -.923E+01 -.832E+01
   -.756E+02 -.334E+03 -.380E+03   0.776E+02 0.350E+03 0.398E+03   -.200E+01 -.157E+02 -.186E+02
   0.202E+03 0.170E+03 -.310E+03   -.230E+03 -.153E+03 0.331E+03   0.284E+02 -.170E+02 -.211E+02
   -.969E+02 0.194E+03 0.378E+03   0.849E+02 -.204E+03 -.408E+03   0.120E+02 0.972E+01 0.301E+02
   -.669E+02 -.265E+03 0.410E+03   0.763E+02 0.264E+03 -.441E+03   -.948E+01 0.317E+00 0.310E+02
   0.654E+02 0.312E+03 -.310E+03   -.741E+02 -.314E+03 0.341E+03   0.876E+01 0.234E+01 -.315E+02
   0.506E+02 0.367E+03 0.263E+03   -.516E+02 -.386E+03 -.274E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.979E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.929E+02 -.852E+02 0.327E+03   0.108E+03 0.632E+02 -.352E+03   -.156E+02 0.220E+02 0.248E+02
   -.350E+03 -.841E+02 0.433E+03   0.368E+03 0.850E+02 -.456E+03   -.183E+02 -.858E+00 0.234E+02
   -.235E+02 -.224E+03 -.330E+03   0.483E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.293E+02
   0.866E+02 0.324E+03 0.431E+03   -.941E+02 -.339E+03 -.454E+03   0.754E+01 0.150E+02 0.228E+02
   0.160E+03 -.465E+02 0.320E+03   -.151E+03 0.690E+02 -.337E+03   -.100E+02 -.226E+02 0.171E+02
   -.356E+02 -.669E+02 -.412E+03   0.253E+02 0.473E+02 0.434E+03   0.103E+02 0.196E+02 -.221E+02
   0.246E+03 -.695E+02 0.257E+03   -.244E+03 0.960E+02 -.268E+03   -.203E+01 -.266E+02 0.111E+02
   0.560E+02 0.454E+02 0.311E+03   -.366E+02 -.261E+02 -.324E+03   -.195E+02 -.193E+02 0.132E+02
   -.848E+02 -.415E+02 -.337E+03   0.690E+02 0.227E+02 0.355E+03   0.159E+02 0.188E+02 -.182E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.128E+03 0.296E+03   0.883E+00 0.265E+02 -.151E+02
   0.334E+03 -.356E+03 0.127E+03   -.355E+03 0.373E+03 -.135E+03   0.210E+02 -.166E+02 0.816E+01
   0.197E+03 -.410E+03 0.722E+02   -.205E+03 0.431E+03 -.752E+02   0.794E+01 -.218E+02 0.305E+01
   0.807E+02 0.206E+03 -.177E+03   -.759E+02 -.209E+03 0.173E+03   -.474E+01 0.382E+01 0.472E+01
   -.128E+03 -.110E+03 -.192E+03   0.129E+03 0.111E+03 0.188E+03   -.135E+01 -.103E+01 0.391E+01
   0.106E+03 0.167E+03 -.542E+02   -.110E+03 -.162E+03 0.275E+02   0.377E+01 -.559E+01 0.268E+02
   0.292E+03 0.220E+03 -.107E+03   -.314E+03 -.234E+03 0.847E+02   0.213E+02 0.147E+02 0.223E+02
   -.302E+03 -.340E+02 -.674E+02   0.319E+03 0.422E+02 0.428E+02   -.173E+02 -.824E+01 0.246E+02
   -.336E+03 -.349E+02 -.322E+02   0.351E+03 0.481E+02 0.305E+01   -.157E+02 -.132E+02 0.292E+02
   0.129E+03 -.314E+03 -.282E+02   -.137E+03 0.331E+03 0.123E+01   0.742E+01 -.165E+02 0.270E+02
   0.318E+03 0.231E+02 0.400E+02   -.335E+03 -.347E+02 -.116E+02   0.171E+02 0.116E+02 -.285E+02
   0.577E+02 0.243E+03 0.604E+02   -.560E+02 -.254E+03 -.321E+02   -.175E+01 0.106E+02 -.284E+02
   0.292E+03 0.433E+02 0.215E+03   -.305E+03 -.509E+02 -.213E+03   0.132E+02 0.761E+01 -.291E+01
   0.292E+03 0.286E+02 0.769E+01   -.321E+03 -.380E+02 -.128E+02   0.298E+02 0.942E+01 0.507E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.768E+01
   -.181E+03 0.471E+03 -.528E+02   0.188E+03 -.494E+03 0.587E+02   -.705E+01 0.235E+02 -.589E+01
   -.189E+03 -.211E+03 0.807E+02   0.202E+03 0.213E+03 -.556E+02   -.122E+02 -.212E+01 -.252E+02
   -.245E+03 -.250E+03 0.605E+02   0.265E+03 0.264E+03 -.393E+02   -.198E+02 -.141E+02 -.212E+02
   0.286E+02 -.341E+02 -.907E+02   -.383E+02 0.240E+02 0.940E+02   0.972E+01 0.101E+02 -.333E+01
 -----------------------------------------------------------------------------------------------
   -.107E+02 0.308E+01 0.837E+01   0.810E-12 -.101E-11 0.199E-12   0.109E+02 -.306E+01 -.833E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62018      4.78688      9.62235         0.063903     -0.090540      0.106191
     -1.38536      5.16157      7.63627         0.003149     -0.016155      0.012164
     12.10558      2.86764      1.46689        -0.026882     -0.003250     -0.005378
      3.09144      7.77696      7.84337         0.029916      0.010796     -0.049589
      3.96892      3.91236      6.22002        -0.018277     -0.023398     -0.000233
     -1.28103     10.43251     10.78819        -0.042931      0.018864      0.049852
      8.39692      6.68027      3.11014        -0.005189     -0.001441     -0.001381
      8.32989      1.44195      3.12338        -0.017915     -0.041226     -0.031429
      8.59729      9.02337     12.71262        -0.002091     -0.015631     -0.009177
     -3.77771     11.45934     12.60451        -0.012853      0.042248     -0.030141
      5.53199      8.83911     12.51237         0.010787     -0.000014     -0.010118
      8.48309      9.24550      1.65959         0.002225      0.007584      0.009261
      1.60265      2.80631      1.54617        -0.017914     -0.059382     -0.018835
     -1.38910      2.60883     12.49463        -0.019038      0.000708     -0.011456
      9.81222      4.13561      3.22682         0.009095      0.018854      0.035936
      5.35428      1.36408      2.98048         0.016694      0.025680     -0.015456
      1.62555      5.09225     10.94256        -0.009352      0.024213      0.049046
      8.56682      1.24095      6.15738        -0.020984     -0.028610      0.034304
     -1.35146     10.52240      7.72608         0.011052     -0.002239     -0.003318
      5.43913      6.78869      3.14839        -0.019865      0.013012     -0.003151
      1.74700     10.58418     10.91254        -0.014459     -0.011881     -0.031795
     -2.71063      7.83031     10.70965        -0.015965      0.006178      0.003775
      8.48767      6.49539      6.30211        -0.003656      0.007693     -0.005784
     -1.44759      5.05287     10.80331        -0.017470     -0.034132      0.006774
      5.48609      1.37930      6.22646         0.032389      0.057335     -0.052324
      5.48952      6.60926      6.37178        -0.029018      0.023558     -0.032570
     -2.89574      7.75325      7.55751         0.024314     -0.004607     -0.014073
      3.80528      4.07271      3.08690         0.007566      0.007871      0.042114
      3.11711      7.80878     11.01683         0.003142      0.032252      0.034125
     10.06917      4.00537      6.37590         0.004370     -0.010995      0.012820
      2.93600      0.09748      1.80200         0.039947     -0.017720      0.001972
      1.60687      5.15155      7.68981         0.005608     -0.012419     -0.004146
      1.78296     10.42244      7.70236         0.042924      0.018082     -0.006080
      1.85790      2.58996     12.54281        -0.021701      0.000352      0.010642
      5.24859      9.27094      1.49762        -0.026050     -0.028238     -0.003516
      4.21613     11.69612     12.28217        -0.009767      0.016198     -0.007558
     10.72430      0.25445      1.36430        -0.048754      0.019235      0.021849
     11.96402      1.11663      1.42272         0.010468      0.000301     -0.001770
     -1.29505      8.80129     10.60816        -0.003884     -0.010982      0.009840
     -0.03790      5.29339     11.32333        -0.031565      0.010688      0.046440
     -1.86232      6.60339      7.09626         0.015626     -0.005662      0.003695
      2.08032      6.58080      7.31262         0.011109      0.004859      0.000605
      6.91048      1.62344      6.70886        -0.000405     -0.010585      0.000654
      5.03296     10.46219     12.02490         0.000933     -0.003902     -0.022743
      6.68325      9.66437      1.63414         0.016821      0.011814      0.003004
     -5.16712     10.45326     12.60828        -0.028228     -0.009064     -0.001326
      8.48907      3.01538      3.24342         0.006828      0.029818     -0.000503
      4.95370      5.14801      6.59137         0.022145      0.014339      0.006928
      4.71409      2.98151      2.56520        -0.003917      0.014695     -0.002341
      2.34996      9.01668     11.48100         0.015217     -0.006709     -0.023076
      0.34533     10.17319      7.31565        -0.034157     -0.002461     -0.016280
      9.15235      5.02683      7.05483         0.001957      0.013837      0.005574
      0.33381      2.54173     12.40043         0.016824     -0.005784     -0.018668
      2.12069      1.32043      2.25550         0.001446     -0.023752      0.007894
      6.92638      6.50290      2.42297         0.007315     -0.009505      0.003587
     11.17603      3.27754      2.65525         0.003968      0.016163     -0.012829
     -2.40519     10.90904     11.79520         0.062638     -0.031355     -0.051753
     -1.93869      3.67648     11.19890        -0.003099     -0.003196      0.003831
     -2.22707      3.91991      7.05176         0.005082     -0.013620     -0.000530
      4.56344      7.50640      7.25053        -0.002802     -0.019133      0.019620
      4.88767      0.09546      6.73961        -0.011754     -0.031441      0.009115
      4.55230      7.79854     11.46599        -0.019276     -0.024559     -0.023576
      4.73526      8.28682      2.53338         0.002959      0.010451     -0.028574
      4.24993      0.10053      2.60033        -0.019457      0.001551      0.008607
     -4.13418      7.59261      6.69627        -0.004345      0.006371     -0.014307
      2.37996      3.73134     11.63616        -0.008556      0.003264     -0.013311
      2.40171      4.02342      2.54391        -0.016679      0.004853     -0.022350
      2.92599     11.74365     11.50379        -0.016022      0.004027      0.001408
      8.82240      8.21831      2.98376        -0.027156      0.014431      0.001079
      2.40724     11.60510      7.00650        -0.001242      0.013542     -0.000938
      2.50073      4.14584      6.94483         0.019155     -0.001690      0.029486
     -4.07816      8.28889     11.54397         0.015921      0.000068     -0.018686
      9.51361      0.79547      2.05881         0.020570     -0.002828     -0.026636
     -0.07126      2.95387      1.64723         0.003920      0.008732      0.001021
      0.16811     10.91126     11.32661        -0.007247      0.001040      0.015020
     -2.36439      6.15129     11.21109        -0.049927      0.030115      0.007567
      0.19087      4.97978      7.11199         0.006058     -0.004283      0.006461
      2.57770      9.14447      7.18623         0.008543     -0.021665      0.010110
      4.59071      2.56196      6.83008         0.017896      0.009349      0.017687
      7.13100      8.44087     12.32863        -0.016024     -0.002373     -0.020875
      4.35258     10.58855      1.85481         0.005694      0.015365      0.010953
      2.47875      1.31359     12.05405        -0.004880     -0.001853     -0.025205
      9.47742      5.64957      2.52468        -0.020203     -0.007109     -0.004311
      6.84840      6.71389      6.99445         0.005075     -0.002119      0.008623
      6.94189      1.02639      2.45898         0.017773      0.019165      0.000644
     -2.21250      9.06349      7.24893         0.005069      0.003556     -0.017390
      2.42672      6.53323     11.42855        -0.013234     -0.013598     -0.011023
      4.34951      5.46052      2.89459        -0.006818     -0.017004      0.003334
     11.70781      1.20542     12.18932         0.010129      0.009980     -0.001422
     -4.53483     10.59005      2.01935         0.015748      0.010761     -0.002759
      9.59073      2.58851      6.62973         0.010888      0.021954     -0.012412
     11.67952      3.19883     14.09164         0.019480      0.006060      0.000486
     -1.52490     11.06681      9.30474         0.018197      0.007373     -0.005474
     -1.32017      5.04643      9.22607         0.019524      0.021290      0.004789
      3.11729      7.80782      9.42997        -0.002762     -0.016504      0.055099
      5.36980      1.51527      4.73847         0.020923      0.018547      0.022799
      4.82162      8.86866      0.09743         0.010672      0.025120     -0.025334
      3.27517      0.23003      0.33021         0.004907      0.002076     -0.049317
     10.33725      4.34530      4.94730        -0.004793      0.000018     -0.010629
      5.31368      7.00397      4.93982         0.016845      0.014057      0.016188
     -3.19791      7.49956      9.00361         0.007623      0.010189     -0.006410
      1.64646      4.93039      9.16316        -0.008702      0.018120      0.016981
      3.66012      3.85532      4.66224        -0.011653     -0.009645      0.009914
      3.70093     11.61529     13.81685         0.009950     -0.002613     -0.005206
     -4.78337      8.46937      0.05384        -0.007984     -0.000746      0.007618
      8.62209      0.73164      4.53489         0.001154     -0.017068      0.018936
      2.03420     10.49056      9.18417        -0.019081     -0.017006      0.002968
      2.24204      2.93078     13.98039         0.004276     -0.005403      0.013904
      8.15840      6.29285      4.67935         0.001576     -0.021552      0.002176
 -----------------------------------------------------------------------------------
    total drift:                                0.202298      0.020155      0.036284


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78504558 eV

  energy  without entropy=    -1002.78504558  energy(sigma->0) =    -1002.78504558
 
 d Force = 0.3642309E-04[ 0.543E-04, 0.185E-04]  d Energy = 0.3070773E-04 0.572E-05
 d Force = 0.4608054E+00[ 0.461E+00, 0.461E+00]  d Ewald  = 0.4778785E+00-0.171E-01


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


    POTLOK:  cpu time      2.2584: real time      2.2642


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


 stress matrix after NEB project (eV)
     -0.08212      0.12655      0.13165
      0.12604      0.04446      0.06649
      0.13105      0.06708     -0.37316
  FORCES: max atom, RMS     0.153485    0.035627
  FORCE total and by dimension    0.371954    0.106191
  Stress total and by dimension    0.472544    0.373164


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


    WAVPRE:  cpu time      0.0168: real time      0.0171
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44070.45 KBytes
  max/ min on nodes  :       1711.15        976.70

    ORTHCH:  cpu time      0.1788: real time      0.1793
    POTLOK:  cpu time      2.2320: real time      2.2379
    EDDIAG:  cpu time      0.5109: real time      0.5121
     LOOP+:  cpu time     96.7072: real time     96.9696


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.6600: real time      2.6670
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6670: real time      2.6740

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.8563680E-04  (-0.3643398E-02)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683276 magnetization      -0.0694380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.20193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81063519
  PAW double counting   =     84626.50307176   -92059.72519436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19044545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78495995 eV

  energy without entropy =    -1002.78495995  energy(sigma->0) =    -1002.78495995


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




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


    TRIAL :  cpu time      3.0849: real time      3.0929
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0861: real time      3.0942

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1202891E-03  (-0.1202881E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683276 magnetization      -0.0694380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.20193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81063519
  PAW double counting   =     84626.50307176   -92059.72519436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19056574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78508023 eV

  energy without entropy =    -1002.78508023  energy(sigma->0) =    -1002.78508023


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




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


    TRIAL :  cpu time      3.2376: real time      3.2460
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2384: real time      3.2473

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.7527779E-05  (-0.7527777E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683276 magnetization      -0.0694380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.20193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81063519
  PAW double counting   =     84626.50307176   -92059.72519436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19057327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78508776 eV

  energy without entropy =    -1002.78508776  energy(sigma->0) =    -1002.78508776


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      2.8755: real time      2.8830
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8768: real time      2.8845

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.6298214E-06  (-0.6299606E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683276 magnetization      -0.0694380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.20193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81063519
  PAW double counting   =     84626.50307176   -92059.72519436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19057390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78508839 eV

  energy without entropy =    -1002.78508839  energy(sigma->0) =    -1002.78508839


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2605: real time      2.2663
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      2.3992: real time      2.4054

 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1022854E-06  (-0.1017794E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1685209 magnetization      -0.0694088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.20193156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81063519
  PAW double counting   =     84626.50307176   -92059.72519436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.19057400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78508849 eV

  energy without entropy =    -1002.78508849  energy(sigma->0) =    -1002.78508849


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4363
    SETDIJ:  cpu time      1.7819: real time      1.7864
    TRIAL :  cpu time      1.7228: real time      1.7273
    CORREC:  cpu time      3.0708: real time      3.0791
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1481: real time      7.1675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2808934E-04  (-0.7214883E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683588 magnetization      -0.0694202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.07751147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80853876
  PAW double counting   =     84626.47059766   -92059.70498570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.30060414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506041 eV

  energy without entropy =    -1002.78506041  energy(sigma->0) =    -1002.78506041


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7988: real time      1.8034
    TRIAL :  cpu time      1.7768: real time      1.7859
    CORREC:  cpu time      3.1529: real time      3.1612
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3065: real time      7.3301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5848851E-06  (-0.1415130E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683542 magnetization      -0.0694375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.05740570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80770014
  PAW double counting   =     84626.43483077   -92059.65440345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.33468723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506099 eV

  energy without entropy =    -1002.78506099  energy(sigma->0) =    -1002.78506099


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8101: real time      1.8147
    TRIAL :  cpu time      1.8169: real time      1.8219
    CORREC:  cpu time      3.1614: real time      3.1697
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.3781: real time      7.3980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1894659E-07  (-0.5200966E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684399 magnetization      -0.0694282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.08816868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80876776
  PAW double counting   =     84626.43387687   -92059.65496264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.30347876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506097 eV

  energy without entropy =    -1002.78506097  energy(sigma->0) =    -1002.78506097


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4749
    SETDIJ:  cpu time      1.7931: real time      1.7977
    TRIAL :  cpu time      1.7523: real time      1.7568
    CORREC:  cpu time      2.6787: real time      2.6856
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      6.8707: real time      6.8891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3606256E-06  ( 0.2075943E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684512 magnetization      -0.0694082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.10336075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80934194
  PAW double counting   =     84626.44960511   -92059.67814328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.28140885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506133 eV

  energy without entropy =    -1002.78506133  energy(sigma->0) =    -1002.78506133


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




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


    POTLOK:  cpu time      0.4381: real time      0.4394
    SETDIJ:  cpu time      1.7818: real time      1.7864
    TRIAL :  cpu time      1.7313: real time      1.7359
    CORREC:  cpu time      3.0895: real time      3.0976
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1786: real time      7.1976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3589026E-05  (-0.4159151E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684682 magnetization      -0.0694206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.10579702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80927350
  PAW double counting   =     84626.43785114   -92059.66458672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.28071031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506492 eV

  energy without entropy =    -1002.78506492  energy(sigma->0) =    -1002.78506492


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4335: real time      0.4348
    SETDIJ:  cpu time      1.7789: real time      1.7834
    TRIAL :  cpu time      1.7272: real time      1.7317
    CORREC:  cpu time      3.1334: real time      3.1418
    CHARGE:  cpu time      0.1415: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.2157: real time      7.2349

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4853500E-06  (-0.1106915E-05)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683640 magnetization      -0.0694598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.11420545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80953445
  PAW double counting   =     84626.44255342   -92059.67148986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.27036245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506541 eV

  energy without entropy =    -1002.78506541  energy(sigma->0) =    -1002.78506541


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.8067: real time      1.8113
    TRIAL :  cpu time      1.7682: real time      1.7730
    CORREC:  cpu time      3.1653: real time      3.1736
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.3345: real time      7.3537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052074E-05  (-0.7841102E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683766 magnetization      -0.0694679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.11920358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80940869
  PAW double counting   =     84626.42421211   -92059.64551461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.27287355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506646 eV

  energy without entropy =    -1002.78506646  energy(sigma->0) =    -1002.78506646


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5144: real time      0.5159
    SETDIJ:  cpu time      1.7774: real time      1.7817
    TRIAL :  cpu time      1.7208: real time      1.7256
    CORREC:  cpu time      3.0783: real time      3.0865
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.2419: real time      7.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1434237E-06  (-0.9139250E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684245 magnetization      -0.0694221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.14001232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80994321
  PAW double counting   =     84626.43016997   -92059.65415293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24991873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506632 eV

  energy without entropy =    -1002.78506632  energy(sigma->0) =    -1002.78506632


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5091: real time      0.5105
    SETDIJ:  cpu time      1.7826: real time      1.7872
    TRIAL :  cpu time      1.7331: real time      1.7376
    CORREC:  cpu time      3.0638: real time      3.0718
    CHARGE:  cpu time      0.1371: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2269: real time      7.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9187643E-06  (-0.7625713E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1683748 magnetization      -0.0694277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.14590677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81010457
  PAW double counting   =     84626.43688546   -92059.66447262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24058235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506723 eV

  energy without entropy =    -1002.78506723  energy(sigma->0) =    -1002.78506723


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4344
    SETDIJ:  cpu time      1.8091: real time      1.8138
    TRIAL :  cpu time      1.7285: real time      1.7333
    CORREC:  cpu time      3.0888: real time      3.0969
    CHARGE:  cpu time      0.1619: real time      0.1623
    --------------------------------------------
      LOOP:  cpu time      7.2229: real time      7.2422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8539791E-06  (-0.4277944E-06)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684003 magnetization      -0.0694280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.13649125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80970272
  PAW double counting   =     84626.42357654   -92059.64642674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.25433385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506809 eV

  energy without entropy =    -1002.78506809  energy(sigma->0) =    -1002.78506809


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.7924: real time      1.7970
    TRIAL :  cpu time      1.7611: real time      1.7659
    CORREC:  cpu time      3.1492: real time      3.1576
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3010: real time      7.3204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2285233E-06  (-0.9207109E-07)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684118 magnetization      -0.0694284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.14191287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80989566
  PAW double counting   =     84626.42948943   -92059.65485716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24658786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506832 eV

  energy without entropy =    -1002.78506832  energy(sigma->0) =    -1002.78506832


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4983: real time      0.4997
    SETDIJ:  cpu time      1.8140: real time      1.8185
    TRIAL :  cpu time      1.7413: real time      1.7461
    CORREC:  cpu time      2.5798: real time      2.5865
    EDDIAG:  cpu time      0.4763: real time      0.4774
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2478: real time      7.2670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1903391E-07  ( 0.4508565E-07)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684098 magnetization      -0.0694291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.01415983
  Ewald energy   TEWEN  =     -6034.27209695
  -Hartree energ DENC   =    -63650.14479393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80998510
  PAW double counting   =     84626.43209575   -92059.65864998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.24260976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78506834 eV

  energy without entropy =    -1002.78506834  energy(sigma->0) =    -1002.78506834


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


  average scaling for gradient   0.5963


 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 -86.7805       2 -54.9010       3 -51.8302       4 -55.2436       5 -55.1947
       6 -50.7624       7 -50.6337       8 -52.0813       9 -50.2698      10-103.6959
      11-105.2043      12-103.9225      13-104.8484      14-105.3919      15-103.9639
      16-105.2304      17-106.3429      18-105.7756      19-105.4424      20-105.5014
      21-105.3612      22-104.3102      23-105.5178      24 -85.3689      25 -85.5097
      26 -86.4116      27 -85.3128      28 -85.3657      29 -85.7465      30 -85.2929
      31 -83.7924      32 -87.3292      33 -85.5734      34 -84.4528      35 -85.3055
      36 -85.5284      37 -86.2911      38-126.0554      39-122.9890      40-125.6426
      41-126.6092      42-127.8900      43-125.5834      44-125.4565      45-124.9843
      46-122.3332      47-123.3933      48-127.4139      49-125.3382      50-125.6427
      51-125.5923      52-125.3890      53-124.9123      54-124.2469      55-123.0772
      56-123.3240      57-122.5686      58-125.4008      59-126.5642      60-127.3274
      61-125.4626      62-125.5799      63-125.3396      64-124.2473      65-125.3836
      66-125.1149      67-125.1521      68-125.4532      69-122.5386      70-125.5616
      71-127.7922      72-122.5206      73-126.2339      74-123.6621      75-123.1430
      76-125.0452      77-127.6513      78-126.8539      79-126.7985      80-122.8205
      81-126.9664      82-124.3164      83-122.5751      84-126.0219      85-123.6200
      86-125.4582      87-125.9222      88-125.4517      89-125.5244      90-124.0167
      91-125.5632      92-123.7064      93-123.1243      94-126.7935      95-127.1945
      96-125.4526      97-125.3519      98-123.9604      99-124.9410     100-126.0958
     101-125.0684     102-126.9863     103-126.7767     104-127.0929     105-122.3051
     106-123.9104     107-125.6395     108-124.7030     109-123.3239
 
 
 
 E-fermi :  -0.0945     XC(G=0):  -6.7212     alpha+bet : -6.1683

 Fermi energy:        -0.0945176319

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1968      1.00000
      2    -141.1512      1.00000
      3    -140.8536      1.00000
      4    -138.0165      1.00000
      5    -137.7532      1.00000
      6    -136.6960      1.00000
      7    -136.5600      1.00000
      8    -136.1992      1.00000
      9    -114.0168      1.00000
     10    -107.1682      1.00000
     11    -106.6015      1.00000
     12    -106.3422      1.00000
     13    -106.3273      1.00000
     14    -106.2646      1.00000
     15    -106.2164      1.00000
     16    -106.1822      1.00000
     17    -106.0528      1.00000
     18    -106.0273      1.00000
     19    -105.6708      1.00000
     20    -105.1319      1.00000
     21    -104.7857      1.00000
     22    -104.7496      1.00000
     23    -104.5187      1.00000
     24     -95.4416      1.00000
     25     -95.4130      1.00000
     26     -95.3966      1.00000
     27     -95.3923      1.00000
     28     -95.3747      1.00000
     29     -95.3433      1.00000
     30     -95.1040      1.00000
     31     -95.0663      1.00000
     32     -95.0510      1.00000
     33     -92.3093      1.00000
     34     -92.1994      1.00000
     35     -92.1856      1.00000
     36     -92.0473      1.00000
     37     -91.9360      1.00000
     38     -91.9180      1.00000
     39     -90.9218      1.00000
     40     -90.9123      1.00000
     41     -90.8978      1.00000
     42     -90.8063      1.00000
     43     -90.7735      1.00000
     44     -90.7446      1.00000
     45     -90.4257      1.00000
     46     -90.4149      1.00000
     47     -90.4031      1.00000
     48     -69.9741      1.00000
     49     -69.9477      1.00000
     50     -69.9224      1.00000
     51     -66.9380      1.00000
     52     -66.8901      1.00000
     53     -66.8611      1.00000
     54     -66.3543      1.00000
     55     -66.3397      1.00000
     56     -66.2939      1.00000
     57     -66.1012      1.00000
     58     -66.0988      1.00000
     59     -66.0833      1.00000
     60     -66.0538      1.00000
     61     -66.0264      1.00000
     62     -66.0262      1.00000
     63     -66.0080      1.00000
     64     -66.0040      1.00000
     65     -65.9686      1.00000
     66     -65.9586      1.00000
     67     -65.9483      1.00000
     68     -65.9463      1.00000
     69     -65.9323      1.00000
     70     -65.9073      1.00000
     71     -65.8523      1.00000
     72     -65.8333      1.00000
     73     -65.7940      1.00000
     74     -65.7777      1.00000
     75     -65.7714      1.00000
     76     -65.7324      1.00000
     77     -65.6984      1.00000
     78     -65.4235      1.00000
     79     -65.3996      1.00000
     80     -65.3750      1.00000
     81     -64.9125      1.00000
     82     -64.8704      1.00000
     83     -64.7971      1.00000
     84     -64.5650      1.00000
     85     -64.5287      1.00000
     86     -64.5124      1.00000
     87     -64.4803      1.00000
     88     -64.4647      1.00000
     89     -64.4201      1.00000
     90     -64.2851      1.00000
     91     -64.2537      1.00000
     92     -64.2016      1.00000
     93     -26.6716      1.00000
     94     -25.8824      1.00000
     95     -25.8609      1.00000
     96     -25.3623      1.00000
     97     -25.1199      1.00000
     98     -25.0588      1.00000
     99     -25.0175      1.00000
    100     -24.8215      1.00000
    101     -24.7385      1.00000
    102     -24.7280      1.00000
    103     -24.5831      1.00000
    104     -24.5738      1.00000
    105     -24.4358      1.00000
    106     -24.1671      1.00000
    107     -23.9905      1.00000
    108     -23.9131      1.00000
    109     -23.7813      1.00000
    110     -23.4630      1.00000
    111     -23.2638      1.00000
    112     -23.1966      1.00000
    113     -23.1498      1.00000
    114     -23.1303      1.00000
    115     -23.0709      1.00000
    116     -23.0242      1.00000
    117     -22.9936      1.00000
    118     -22.9624      1.00000
    119     -22.8411      1.00000
    120     -22.8037      1.00000
    121     -22.7687      1.00000
    122     -22.6827      1.00000
    123     -22.5409      1.00000
    124     -22.4194      1.00000
    125     -22.3283      1.00000
    126     -22.2565      1.00000
    127     -22.2263      1.00000
    128     -22.1715      1.00000
    129     -22.1223      1.00000
    130     -22.1100      1.00000
    131     -22.1074      1.00000
    132     -22.0897      1.00000
    133     -22.0380      1.00000
    134     -22.0095      1.00000
    135     -21.9753      1.00000
    136     -21.9348      1.00000
    137     -21.9034      1.00000
    138     -21.7987      1.00000
    139     -21.7580      1.00000
    140     -21.7346      1.00000
    141     -21.5325      1.00000
    142     -21.3359      1.00000
    143     -21.1592      1.00000
    144     -20.8511      1.00000
    145     -20.8050      1.00000
    146     -20.7484      1.00000
    147     -20.6720      1.00000
    148     -20.6115      1.00000
    149     -20.3913      1.00000
    150     -20.3450      1.00000
    151     -19.9610      1.00000
    152     -19.9016      1.00000
    153     -19.8821      1.00000
    154     -19.7947      1.00000
    155     -19.5469      1.00000
    156     -19.3175      1.00000
    157     -19.2949      1.00000
    158     -19.1256      1.00000
    159     -18.9826      1.00000
    160     -18.8822      1.00000
    161     -18.8223      1.00000
    162     -18.7899      1.00000
    163     -18.5854      1.00000
    164     -18.4095      1.00000
    165     -15.1592      1.00000
    166     -14.3557      1.00000
    167     -14.1134      1.00000
    168     -13.9139      1.00000
    169     -13.4020      1.00000
    170     -12.9262      1.00000
    171     -12.8032      1.00000
    172     -12.6324      1.00000
    173     -12.4437      1.00000
    174     -12.3179      1.00000
    175     -12.1239      1.00000
    176     -11.9751      1.00000
    177     -11.6399      1.00000
    178     -11.6313      1.00000
    179     -11.4715      1.00000
    180     -11.3567      1.00000
    181     -10.9951      1.00000
    182     -10.8211      1.00000
    183     -10.7114      1.00000
    184     -10.6666      1.00000
    185     -10.4916      1.00000
    186     -10.4196      1.00000
    187     -10.3517      1.00000
    188     -10.2509      1.00000
    189     -10.1313      1.00000
    190     -10.0947      1.00000
    191     -10.0070      1.00000
    192      -9.8712      1.00000
    193      -9.7810      1.00000
    194      -9.6717      1.00000
    195      -9.5867      1.00000
    196      -9.4996      1.00000
    197      -9.3934      1.00000
    198      -9.3345      1.00000
    199      -9.2721      1.00000
    200      -9.1321      1.00000
    201      -9.0442      1.00000
    202      -9.0086      1.00000
    203      -8.9952      1.00000
    204      -8.9194      1.00000
    205      -8.9121      1.00000
    206      -8.8786      1.00000
    207      -8.8463      1.00000
    208      -8.7900      1.00000
    209      -8.6917      1.00000
    210      -8.6363      1.00000
    211      -8.5618      1.00000
    212      -8.5443      1.00000
    213      -8.5169      1.00000
    214      -8.3750      1.00000
    215      -8.3572      1.00000
    216      -8.3038      1.00000
    217      -8.1113      1.00000
    218      -8.0496      1.00000
    219      -7.9543      1.00000
    220      -7.8741      1.00000
    221      -7.8459      1.00000
    222      -7.7680      1.00000
    223      -7.7184      1.00000
    224      -7.6849      1.00000
    225      -7.6600      1.00000
    226      -7.5957      1.00000
    227      -7.5601      1.00000
    228      -7.5178      1.00000
    229      -7.4565      1.00000
    230      -7.4186      1.00000
    231      -7.4115      1.00000
    232      -7.3436      1.00000
    233      -7.3329      1.00000
    234      -7.2850      1.00000
    235      -7.1750      1.00000
    236      -7.0970      1.00000
    237      -6.9991      1.00000
    238      -6.8771      1.00000
    239      -6.8535      1.00000
    240      -6.8160      1.00000
    241      -6.7377      1.00000
    242      -6.6972      1.00000
    243      -6.6328      1.00000
    244      -6.5879      1.00000
    245      -6.5395      1.00000
    246      -6.5052      1.00000
    247      -6.4722      1.00000
    248      -6.4040      1.00000
    249      -6.3843      1.00000
    250      -6.3611      1.00000
    251      -6.2807      1.00000
    252      -6.2523      1.00000
    253      -6.2316      1.00000
    254      -6.1951      1.00000
    255      -6.1572      1.00000
    256      -6.1336      1.00000
    257      -6.1017      1.00000
    258      -6.0765      1.00000
    259      -6.0244      1.00000
    260      -6.0047      1.00000
    261      -5.9912      1.00000
    262      -5.9680      1.00000
    263      -5.9402      1.00000
    264      -5.9264      1.00000
    265      -5.8898      1.00000
    266      -5.8635      1.00000
    267      -5.8444      1.00000
    268      -5.8309      1.00000
    269      -5.7921      1.00000
    270      -5.7716      1.00000
    271      -5.7501      1.00000
    272      -5.7119      1.00000
    273      -5.6826      1.00000
    274      -5.6570      1.00000
    275      -5.6322      1.00000
    276      -5.6054      1.00000
    277      -5.5920      1.00000
    278      -5.5741      1.00000
    279      -5.5399      1.00000
    280      -5.5119      1.00000
    281      -5.4792      1.00000
    282      -5.4507      1.00000
    283      -5.4354      1.00000
    284      -5.4148      1.00000
    285      -5.3846      1.00000
    286      -5.3691      1.00000
    287      -5.3575      1.00000
    288      -5.3399      1.00000
    289      -5.3264      1.00000
    290      -5.2817      1.00000
    291      -5.2712      1.00000
    292      -5.2366      1.00000
    293      -5.1777      1.00000
    294      -5.1384      1.00000
    295      -5.1253      1.00000
    296      -5.0914      1.00000
    297      -5.0431      1.00000
    298      -4.9937      1.00000
    299      -4.9778      1.00000
    300      -4.9200      1.00000
    301      -4.8584      1.00000
    302      -4.8394      1.00000
    303      -4.8073      1.00000
    304      -4.7170      1.00000
    305      -4.7046      1.00000
    306      -4.6584      1.00000
    307      -4.6319      1.00000
    308      -4.5376      1.00000
    309      -4.5175      1.00000
    310      -4.5008      1.00000
    311      -4.4459      1.00000
    312      -4.4245      1.00000
    313      -4.3842      1.00000
    314      -4.3683      1.00000
    315      -4.3458      1.00000
    316      -4.3048      1.00000
    317      -4.2859      1.00000
    318      -4.2584      1.00000
    319      -4.2418      1.00000
    320      -4.1808      1.00000
    321      -4.1540      1.00000
    322      -4.1182      1.00000
    323      -4.0854      1.00000
    324      -4.0613      1.00000
    325      -4.0388      1.00000
    326      -3.9718      1.00000
    327      -3.9322      1.00000
    328      -3.9233      1.00000
    329      -3.8933      1.00000
    330      -3.8799      1.00000
    331      -3.8584      1.00000
    332      -3.8306      1.00000
    333      -3.8282      1.00000
    334      -3.8094      1.00000
    335      -3.7620      1.00000
    336      -3.7364      1.00000
    337      -3.7064      1.00000
    338      -3.6982      1.00000
    339      -3.6471      1.00000
    340      -3.6338      1.00000
    341      -3.6029      1.00000
    342      -3.5784      1.00000
    343      -3.5046      1.00000
    344      -3.4801      1.00000
    345      -3.4172      1.00000
    346      -3.3527      1.00000
    347      -3.3352      1.00000
    348      -3.2895      1.00000
    349      -3.2344      1.00000
    350      -3.1555      1.00000
    351      -3.1531      1.00000
    352      -3.0870      1.00000
    353      -3.0813      1.00000
    354      -2.9973      1.00000
    355      -2.9236      1.00000
    356      -2.9099      1.00000
    357      -2.8668      1.00000
    358      -2.8035      1.00000
    359      -2.7826      1.00000
    360      -2.7642      1.00000
    361      -2.7181      1.00000
    362      -2.6835      1.00000
    363      -2.5661      1.00000
    364      -2.4978      1.00000
    365      -2.4775      1.00000
    366      -2.4323      1.00000
    367      -2.3765      1.00000
    368      -2.3396      1.00000
    369      -2.3099      1.00000
    370      -2.2201      1.00000
    371      -2.1440      1.00000
    372      -1.8756      1.00000
    373      -1.8157      1.00000
    374      -1.7869      1.00000
    375      -1.6529      1.00000
    376      -1.6301      1.00000
    377      -1.4878      1.00000
    378      -1.4438      1.00000
    379      -1.3043      1.00000
    380      -1.0382      1.00000
    381      -0.7976      1.00000
    382      -0.7721      1.00000
    383      -0.7424      1.00000
    384      -0.7375      1.00000
    385      -0.7244      1.00000
    386      -0.4526      1.00000
    387       3.1394      0.00000
    388       3.7181      0.00000
    389       3.8345      0.00000
    390       3.9275      0.00000
    391       4.3059      0.00000
    392       4.5316      0.00000
    393       4.6319      0.00000
    394       4.7791      0.00000
    395       4.8450      0.00000
    396       4.9040      0.00000
    397       4.9446      0.00000
    398       5.0477      0.00000
    399       5.1932      0.00000
    400       5.2334      0.00000
    401       5.4556      0.00000
    402       5.4916      0.00000
    403       5.4968      0.00000
    404       5.5590      0.00000
    405       5.6657      0.00000
    406       5.7130      0.00000
    407       5.7581      0.00000
    408       5.7715      0.00000
    409       5.9123      0.00000
    410       5.9622      0.00000
    411       5.9647      0.00000
    412       6.0094      0.00000
    413       6.0412      0.00000
    414       6.0970      0.00000
    415       6.1226      0.00000
    416       6.1928      0.00000
    417       6.2110      0.00000
    418       6.2786      0.00000
    419       6.3193      0.00000
    420       6.3750      0.00000
    421       6.4084      0.00000
    422       6.4625      0.00000
    423       6.5016      0.00000
    424       6.5349      0.00000
    425       6.5850      0.00000
    426       6.6159      0.00000
    427       6.6859      0.00000
    428       6.7055      0.00000
    429       6.7779      0.00000
    430       6.8303      0.00000
    431       6.8897      0.00000
    432       6.9361      0.00000
    433       6.9507      0.00000
    434       6.9901      0.00000
    435       6.9961      0.00000
    436       7.0865      0.00000
    437       7.1018      0.00000
    438       7.1558      0.00000
    439       7.1901      0.00000
    440       7.2471      0.00000
    441       7.2720      0.00000
    442       7.2875      0.00000
    443       7.3438      0.00000
    444       7.3685      0.00000
    445       7.3913      0.00000
    446       7.4329      0.00000
    447       7.4346      0.00000
    448       7.4723      0.00000
    449       7.4903      0.00000
    450       7.5248      0.00000
    451       7.5455      0.00000
    452       7.5763      0.00000
    453       7.5827      0.00000
    454       7.6216      0.00000
    455       7.6624      0.00000
    456       7.7025      0.00000
    457       7.7496      0.00000
    458       7.7651      0.00000
    459       7.7764      0.00000
    460       7.8057      0.00000
    461       7.8310      0.00000
    462       7.8693      0.00000
    463       7.8940      0.00000
    464       7.9250      0.00000
    465       7.9476      0.00000
    466       7.9926      0.00000
    467       8.0108      0.00000
    468       8.0303      0.00000
    469       8.0949      0.00000
    470       8.1258      0.00000
    471       8.1535      0.00000
    472       8.1626      0.00000
    473       8.2120      0.00000
    474       8.2258      0.00000
    475       8.2368      0.00000
    476       8.2814      0.00000
    477       8.3081      0.00000
    478       8.3412      0.00000
    479       8.3639      0.00000
    480       8.3998      0.00000
    481       8.4222      0.00000
    482       8.4405      0.00000
    483       8.4831      0.00000
    484       8.5392      0.00000
    485       8.5861      0.00000
    486       8.6212      0.00000
    487       8.6359      0.00000
    488       8.6844      0.00000
    489       8.7033      0.00000
    490       8.7377      0.00000
    491       8.7528      0.00000
    492       8.7669      0.00000
    493       8.7988      0.00000
    494       8.8705      0.00000
    495       8.8938      0.00000
    496       8.9084      0.00000
    497       8.9503      0.00000
    498       8.9988      0.00000
    499       9.0098      0.00000
    500       9.0889      0.00000
    501       9.0997      0.00000
    502       9.1274      0.00000
    503       9.1452      0.00000
    504       9.1842      0.00000
    505       9.2101      0.00000
    506       9.2439      0.00000
    507       9.2651      0.00000
    508       9.2905      0.00000
    509       9.3499      0.00000
    510       9.4372      0.00000
    511       9.4605      0.00000
    512       9.4677      0.00000
    513       9.4851      0.00000
    514       9.5041      0.00000
    515       9.5168      0.00000
    516       9.6021      0.00000
    517       9.6298      0.00000
    518       9.6679      0.00000
    519       9.7430      0.00000
    520       9.7801      0.00000
 Fermi energy:        -0.0945176319

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1969      1.00000
      2    -141.1509      1.00000
      3    -140.8536      1.00000
      4    -138.0166      1.00000
      5    -137.7532      1.00000
      6    -136.6961      1.00000
      7    -136.5600      1.00000
      8    -136.1993      1.00000
      9    -114.1017      1.00000
     10    -107.1681      1.00000
     11    -106.6015      1.00000
     12    -106.3422      1.00000
     13    -106.3273      1.00000
     14    -106.2646      1.00000
     15    -106.2164      1.00000
     16    -106.1822      1.00000
     17    -106.0528      1.00000
     18    -106.0273      1.00000
     19    -105.6708      1.00000
     20    -105.1319      1.00000
     21    -104.7857      1.00000
     22    -104.7496      1.00000
     23    -104.5187      1.00000
     24     -95.4417      1.00000
     25     -95.4132      1.00000
     26     -95.3967      1.00000
     27     -95.3923      1.00000
     28     -95.3750      1.00000
     29     -95.3435      1.00000
     30     -95.1040      1.00000
     31     -95.0663      1.00000
     32     -95.0510      1.00000
     33     -92.3093      1.00000
     34     -92.1993      1.00000
     35     -92.1856      1.00000
     36     -92.0473      1.00000
     37     -91.9360      1.00000
     38     -91.9180      1.00000
     39     -90.9218      1.00000
     40     -90.9123      1.00000
     41     -90.8978      1.00000
     42     -90.8063      1.00000
     43     -90.7735      1.00000
     44     -90.7446      1.00000
     45     -90.4257      1.00000
     46     -90.4149      1.00000
     47     -90.4031      1.00000
     48     -70.0190      1.00000
     49     -70.0116      1.00000
     50     -69.9972      1.00000
     51     -66.9379      1.00000
     52     -66.8898      1.00000
     53     -66.8611      1.00000
     54     -66.3543      1.00000
     55     -66.3398      1.00000
     56     -66.2939      1.00000
     57     -66.1012      1.00000
     58     -66.0988      1.00000
     59     -66.0833      1.00000
     60     -66.0537      1.00000
     61     -66.0264      1.00000
     62     -66.0262      1.00000
     63     -66.0080      1.00000
     64     -66.0040      1.00000
     65     -65.9686      1.00000
     66     -65.9586      1.00000
     67     -65.9483      1.00000
     68     -65.9463      1.00000
     69     -65.9323      1.00000
     70     -65.9073      1.00000
     71     -65.8522      1.00000
     72     -65.8333      1.00000
     73     -65.7939      1.00000
     74     -65.7777      1.00000
     75     -65.7714      1.00000
     76     -65.7323      1.00000
     77     -65.6983      1.00000
     78     -65.4235      1.00000
     79     -65.3995      1.00000
     80     -65.3750      1.00000
     81     -64.9125      1.00000
     82     -64.8704      1.00000
     83     -64.7971      1.00000
     84     -64.5650      1.00000
     85     -64.5287      1.00000
     86     -64.5124      1.00000
     87     -64.4803      1.00000
     88     -64.4647      1.00000
     89     -64.4201      1.00000
     90     -64.2851      1.00000
     91     -64.2537      1.00000
     92     -64.2016      1.00000
     93     -26.6646      1.00000
     94     -25.8823      1.00000
     95     -25.8520      1.00000
     96     -25.3558      1.00000
     97     -25.1180      1.00000
     98     -25.0562      1.00000
     99     -25.0153      1.00000
    100     -24.8215      1.00000
    101     -24.7378      1.00000
    102     -24.7271      1.00000
    103     -24.5831      1.00000
    104     -24.5686      1.00000
    105     -24.4319      1.00000
    106     -24.1671      1.00000
    107     -23.9761      1.00000
    108     -23.8921      1.00000
    109     -23.7740      1.00000
    110     -23.4548      1.00000
    111     -23.2565      1.00000
    112     -23.1960      1.00000
    113     -23.1491      1.00000
    114     -23.1297      1.00000
    115     -23.0678      1.00000
    116     -23.0212      1.00000
    117     -22.9936      1.00000
    118     -22.9623      1.00000
    119     -22.8396      1.00000
    120     -22.8023      1.00000
    121     -22.7680      1.00000
    122     -22.6827      1.00000
    123     -22.5325      1.00000
    124     -22.4166      1.00000
    125     -22.3283      1.00000
    126     -22.2556      1.00000
    127     -22.2260      1.00000
    128     -22.1709      1.00000
    129     -22.1221      1.00000
    130     -22.1091      1.00000
    131     -22.1068      1.00000
    132     -22.0896      1.00000
    133     -22.0378      1.00000
    134     -22.0095      1.00000
    135     -21.9753      1.00000
    136     -21.9347      1.00000
    137     -21.9032      1.00000
    138     -21.7987      1.00000
    139     -21.7580      1.00000
    140     -21.7346      1.00000
    141     -21.5229      1.00000
    142     -21.3347      1.00000
    143     -21.1588      1.00000
    144     -20.8511      1.00000
    145     -20.8049      1.00000
    146     -20.7484      1.00000
    147     -20.6720      1.00000
    148     -20.6115      1.00000
    149     -20.3912      1.00000
    150     -20.3450      1.00000
    151     -19.9610      1.00000
    152     -19.9016      1.00000
    153     -19.8821      1.00000
    154     -19.7947      1.00000
    155     -19.5469      1.00000
    156     -19.3173      1.00000
    157     -19.2948      1.00000
    158     -19.1255      1.00000
    159     -18.9825      1.00000
    160     -18.8822      1.00000
    161     -18.8223      1.00000
    162     -18.7899      1.00000
    163     -18.5854      1.00000
    164     -18.4095      1.00000
    165     -15.1549      1.00000
    166     -14.3556      1.00000
    167     -14.1093      1.00000
    168     -13.9092      1.00000
    169     -13.3993      1.00000
    170     -12.9218      1.00000
    171     -12.8031      1.00000
    172     -12.6302      1.00000
    173     -12.4415      1.00000
    174     -12.3169      1.00000
    175     -12.1236      1.00000
    176     -11.9721      1.00000
    177     -11.6321      1.00000
    178     -11.6247      1.00000
    179     -11.4702      1.00000
    180     -11.3537      1.00000
    181     -10.9897      1.00000
    182     -10.8192      1.00000
    183     -10.7094      1.00000
    184     -10.6620      1.00000
    185     -10.4898      1.00000
    186     -10.4182      1.00000
    187     -10.3504      1.00000
    188     -10.2484      1.00000
    189     -10.1300      1.00000
    190     -10.0937      1.00000
    191     -10.0060      1.00000
    192      -9.8694      1.00000
    193      -9.7794      1.00000
    194      -9.6706      1.00000
    195      -9.5852      1.00000
    196      -9.4990      1.00000
    197      -9.3916      1.00000
    198      -9.3330      1.00000
    199      -9.2706      1.00000
    200      -9.1296      1.00000
    201      -9.0426      1.00000
    202      -9.0060      1.00000
    203      -8.9936      1.00000
    204      -8.9165      1.00000
    205      -8.9109      1.00000
    206      -8.8762      1.00000
    207      -8.8434      1.00000
    208      -8.7891      1.00000
    209      -8.6910      1.00000
    210      -8.6334      1.00000
    211      -8.5606      1.00000
    212      -8.5434      1.00000
    213      -8.5148      1.00000
    214      -8.3710      1.00000
    215      -8.3552      1.00000
    216      -8.2993      1.00000
    217      -8.1008      1.00000
    218      -8.0435      1.00000
    219      -7.9532      1.00000
    220      -7.8724      1.00000
    221      -7.8442      1.00000
    222      -7.7499      1.00000
    223      -7.7117      1.00000
    224      -7.6800      1.00000
    225      -7.6547      1.00000
    226      -7.5910      1.00000
    227      -7.5568      1.00000
    228      -7.5151      1.00000
    229      -7.4511      1.00000
    230      -7.4130      1.00000
    231      -7.4078      1.00000
    232      -7.3430      1.00000
    233      -7.3309      1.00000
    234      -7.2843      1.00000
    235      -7.1662      1.00000
    236      -7.0946      1.00000
    237      -6.9947      1.00000
    238      -6.8743      1.00000
    239      -6.8521      1.00000
    240      -6.8114      1.00000
    241      -6.7344      1.00000
    242      -6.6946      1.00000
    243      -6.6313      1.00000
    244      -6.5850      1.00000
    245      -6.5373      1.00000
    246      -6.5033      1.00000
    247      -6.4698      1.00000
    248      -6.4022      1.00000
    249      -6.3778      1.00000
    250      -6.3594      1.00000
    251      -6.2792      1.00000
    252      -6.2487      1.00000
    253      -6.2301      1.00000
    254      -6.1946      1.00000
    255      -6.1524      1.00000
    256      -6.1315      1.00000
    257      -6.0984      1.00000
    258      -6.0725      1.00000
    259      -6.0233      1.00000
    260      -6.0018      1.00000
    261      -5.9882      1.00000
    262      -5.9661      1.00000
    263      -5.9359      1.00000
    264      -5.9214      1.00000
    265      -5.8713      1.00000
    266      -5.8592      1.00000
    267      -5.8433      1.00000
    268      -5.8270      1.00000
    269      -5.7888      1.00000
    270      -5.7707      1.00000
    271      -5.7482      1.00000
    272      -5.7068      1.00000
    273      -5.6802      1.00000
    274      -5.6541      1.00000
    275      -5.6201      1.00000
    276      -5.6045      1.00000
    277      -5.5880      1.00000
    278      -5.5729      1.00000
    279      -5.5387      1.00000
    280      -5.5104      1.00000
    281      -5.4773      1.00000
    282      -5.4497      1.00000
    283      -5.4344      1.00000
    284      -5.4126      1.00000
    285      -5.3829      1.00000
    286      -5.3672      1.00000
    287      -5.3564      1.00000
    288      -5.3381      1.00000
    289      -5.3252      1.00000
    290      -5.2798      1.00000
    291      -5.2688      1.00000
    292      -5.2357      1.00000
    293      -5.1754      1.00000
    294      -5.1372      1.00000
    295      -5.1205      1.00000
    296      -5.0859      1.00000
    297      -5.0395      1.00000
    298      -4.9932      1.00000
    299      -4.9747      1.00000
    300      -4.9172      1.00000
    301      -4.8548      1.00000
    302      -4.8389      1.00000
    303      -4.8004      1.00000
    304      -4.7123      1.00000
    305      -4.6994      1.00000
    306      -4.6572      1.00000
    307      -4.6292      1.00000
    308      -4.5368      1.00000
    309      -4.5159      1.00000
    310      -4.4982      1.00000
    311      -4.4447      1.00000
    312      -4.4223      1.00000
    313      -4.3828      1.00000
    314      -4.3671      1.00000
    315      -4.3447      1.00000
    316      -4.3035      1.00000
    317      -4.2848      1.00000
    318      -4.2582      1.00000
    319      -4.2410      1.00000
    320      -4.1800      1.00000
    321      -4.1510      1.00000
    322      -4.1176      1.00000
    323      -4.0833      1.00000
    324      -4.0604      1.00000
    325      -4.0384      1.00000
    326      -3.9713      1.00000
    327      -3.9320      1.00000
    328      -3.9220      1.00000
    329      -3.8929      1.00000
    330      -3.8794      1.00000
    331      -3.8577      1.00000
    332      -3.8301      1.00000
    333      -3.8277      1.00000
    334      -3.8091      1.00000
    335      -3.7616      1.00000
    336      -3.7359      1.00000
    337      -3.7060      1.00000
    338      -3.6980      1.00000
    339      -3.6453      1.00000
    340      -3.6334      1.00000
    341      -3.6028      1.00000
    342      -3.5781      1.00000
    343      -3.5044      1.00000
    344      -3.4795      1.00000
    345      -3.4169      1.00000
    346      -3.3512      1.00000
    347      -3.3345      1.00000
    348      -3.2880      1.00000
    349      -3.2326      1.00000
    350      -3.1553      1.00000
    351      -3.1496      1.00000
    352      -3.0862      1.00000
    353      -3.0806      1.00000
    354      -2.9966      1.00000
    355      -2.9234      1.00000
    356      -2.9097      1.00000
    357      -2.8667      1.00000
    358      -2.8034      1.00000
    359      -2.7824      1.00000
    360      -2.7641      1.00000
    361      -2.7180      1.00000
    362      -2.6834      1.00000
    363      -2.5661      1.00000
    364      -2.4977      1.00000
    365      -2.4775      1.00000
    366      -2.4320      1.00000
    367      -2.3765      1.00000
    368      -2.3395      1.00000
    369      -2.3098      1.00000
    370      -2.2200      1.00000
    371      -2.1440      1.00000
    372      -1.8755      1.00000
    373      -1.8156      1.00000
    374      -1.7867      1.00000
    375      -1.6529      1.00000
    376      -1.6301      1.00000
    377      -1.4878      1.00000
    378      -1.4438      1.00000
    379      -1.3042      1.00000
    380      -1.0382      1.00000
    381      -0.6219      1.00000
    382      -0.5993      1.00000
    383      -0.5721      1.00000
    384      -0.5533      1.00000
    385      -0.5470      1.00000
    386       0.9252      0.00000
    387       3.2285      0.00000
    388       4.0085      0.00000
    389       4.0982      0.00000
    390       4.2552      0.00000
    391       4.4459      0.00000
    392       4.6743      0.00000
    393       4.8443      0.00000
    394       4.8601      0.00000
    395       4.9435      0.00000
    396       5.0048      0.00000
    397       5.0603      0.00000
    398       5.1380      0.00000
    399       5.2259      0.00000
    400       5.2618      0.00000
    401       5.4759      0.00000
    402       5.5063      0.00000
    403       5.5202      0.00000
    404       5.5692      0.00000
    405       5.6892      0.00000
    406       5.7249      0.00000
    407       5.8080      0.00000
    408       5.8478      0.00000
    409       5.9461      0.00000
    410       5.9692      0.00000
    411       6.0004      0.00000
    412       6.0354      0.00000
    413       6.0905      0.00000
    414       6.1190      0.00000
    415       6.1355      0.00000
    416       6.2194      0.00000
    417       6.2309      0.00000
    418       6.2974      0.00000
    419       6.3514      0.00000
    420       6.3982      0.00000
    421       6.4306      0.00000
    422       6.4849      0.00000
    423       6.5106      0.00000
    424       6.5597      0.00000
    425       6.6242      0.00000
    426       6.6266      0.00000
    427       6.6992      0.00000
    428       6.7366      0.00000
    429       6.8059      0.00000
    430       6.8529      0.00000
    431       6.8991      0.00000
    432       6.9490      0.00000
    433       6.9634      0.00000
    434       6.9963      0.00000
    435       7.0023      0.00000
    436       7.0943      0.00000
    437       7.1225      0.00000
    438       7.1699      0.00000
    439       7.2067      0.00000
    440       7.2568      0.00000
    441       7.2968      0.00000
    442       7.2992      0.00000
    443       7.3494      0.00000
    444       7.3823      0.00000
    445       7.4024      0.00000
    446       7.4377      0.00000
    447       7.4459      0.00000
    448       7.4778      0.00000
    449       7.5003      0.00000
    450       7.5310      0.00000
    451       7.5560      0.00000
    452       7.5835      0.00000
    453       7.5926      0.00000
    454       7.6304      0.00000
    455       7.6720      0.00000
    456       7.7111      0.00000
    457       7.7604      0.00000
    458       7.7731      0.00000
    459       7.7840      0.00000
    460       7.8149      0.00000
    461       7.8371      0.00000
    462       7.8810      0.00000
    463       7.9021      0.00000
    464       7.9338      0.00000
    465       7.9577      0.00000
    466       8.0058      0.00000
    467       8.0271      0.00000
    468       8.0399      0.00000
    469       8.1022      0.00000
    470       8.1315      0.00000
    471       8.1623      0.00000
    472       8.1746      0.00000
    473       8.2241      0.00000
    474       8.2373      0.00000
    475       8.2497      0.00000
    476       8.2914      0.00000
    477       8.3193      0.00000
    478       8.3537      0.00000
    479       8.3720      0.00000
    480       8.4053      0.00000
    481       8.4345      0.00000
    482       8.4501      0.00000
    483       8.4900      0.00000
    484       8.5454      0.00000
    485       8.5951      0.00000
    486       8.6314      0.00000
    487       8.6619      0.00000
    488       8.6983      0.00000
    489       8.7094      0.00000
    490       8.7507      0.00000
    491       8.7667      0.00000
    492       8.7751      0.00000
    493       8.8091      0.00000
    494       8.8773      0.00000
    495       8.9051      0.00000
    496       8.9190      0.00000
    497       8.9616      0.00000
    498       9.0065      0.00000
    499       9.0153      0.00000
    500       9.1000      0.00000
    501       9.1085      0.00000
    502       9.1435      0.00000
    503       9.1588      0.00000
    504       9.1912      0.00000
    505       9.2141      0.00000
    506       9.2580      0.00000
    507       9.2758      0.00000
    508       9.3077      0.00000
    509       9.3615      0.00000
    510       9.4490      0.00000
    511       9.4710      0.00000
    512       9.4778      0.00000
    513       9.4959      0.00000
    514       9.5208      0.00000
    515       9.5268      0.00000
    516       9.6128      0.00000
    517       9.6451      0.00000
    518       9.6758      0.00000
    519       9.7676      0.00000
    520       9.7955      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
-80.075  16.045 -16.331  -0.003   0.002   0.021  -0.002   0.001
 16.045   3.727  -6.565  -0.001   0.002  -0.002  -0.002   0.003
-16.331  -6.565  15.459   0.001  -0.003   0.002  -0.002   0.002
 -0.003  -0.001   0.001 -73.257   0.001   0.025 -63.874   0.001
  0.002   0.002  -0.003   0.001 -73.271  -0.011   0.001 -63.885
  0.021  -0.002   0.002   0.025  -0.011 -73.276   0.021  -0.009
 -0.002  -0.002  -0.002 -63.874   0.001   0.021 -55.747   0.000
  0.001   0.003   0.002   0.001 -63.885  -0.009   0.000 -55.757
  0.017  -0.000   0.005   0.021  -0.009 -63.890   0.017  -0.007
  0.009   0.004  -0.022   8.640   0.002   0.016   5.065   0.002
 -0.014  -0.006   0.033   0.002   8.634  -0.010   0.002   5.060
 -0.001  -0.007   0.028   0.016  -0.010   8.632   0.014  -0.009
  0.027  -0.007   0.016   0.012   0.000   0.001   0.011   0.000
  0.001  -0.001   0.001  -0.004   0.001   0.000  -0.003   0.001
 -0.002   0.001  -0.001  -0.001  -0.003  -0.007  -0.000  -0.002
 -0.011   0.004  -0.009   0.000   0.012  -0.004   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.012  -0.002  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002   0.000   0.001   0.008  -0.002   0.000   0.008  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.003   0.003   0.000  -0.004   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.002  -0.002  -0.008   0.003  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.005  -0.001  -0.014   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.013   0.001   0.000  -0.001  -0.006  -0.008  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.002  -0.004   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.002   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000  -0.000  -0.005  -0.000  -0.000  -0.004
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.049 -16.370  -0.004   0.005   0.022  -0.004   0.004
 16.049   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.370  -6.465  15.996  -0.004   0.007   0.006  -0.004   0.006
 -0.004  -0.001  -0.004 -73.316   0.000   0.006 -63.928   0.000
  0.005   0.001   0.007   0.000 -73.325  -0.001   0.000 -63.937
  0.022  -0.001   0.006   0.006  -0.001 -73.327   0.006  -0.001
 -0.004  -0.001  -0.004 -63.928   0.000   0.006 -55.791   0.000
  0.004   0.001   0.006   0.000 -63.937  -0.001   0.000 -55.799
  0.019  -0.000   0.006   0.006  -0.001 -63.939   0.007  -0.002
  0.003   0.004  -0.005   8.525   0.002  -0.017   4.979   0.002
 -0.004  -0.005   0.005   0.002   8.528   0.009   0.002   4.983
  0.003  -0.007   0.013  -0.017   0.009   8.528  -0.018   0.009
  0.006   0.009  -0.014   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001   0.001   0.001
 -0.002  -0.001   0.001  -0.000  -0.003  -0.005  -0.000  -0.003
 -0.001  -0.004   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.012  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.001  -0.002  -0.006  -0.000
 -0.002   0.000   0.002   0.001  -0.001  -0.001   0.001  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.005   0.003   0.006  -0.001  -0.008   0.003  -0.000  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003  -0.000   0.000   0.001  -0.000
  0.003   0.002  -0.002   0.002  -0.001  -0.000   0.000  -0.000
  0.002   0.002  -0.002  -0.000   0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003  -0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004  -0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.052  -0.001  -0.066   0.101   0.071   0.071  -0.109  -0.076  -0.002   0.003   0.002  -0.040   0.008   0.005   0.013
  0.005  -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  -0.066   0.000   1.976  -0.007  -0.005   0.002   0.007   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.006
 -0.001   0.101  -0.000  -0.007   1.997  -0.000   0.007  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.026   0.062
 -0.000   0.071  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.017  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.019
 -0.000   0.071  -0.000   0.002   0.007   0.006   0.027  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.109   0.000   0.007  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001  -0.000  -0.005   0.019  -0.028  -0.068
  0.000  -0.076  -0.000   0.006   0.000  -0.017  -0.007  -0.000   0.048   0.000   0.000  -0.001   0.034  -0.007   0.002  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.040  -0.000   0.041   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.051  -0.018   0.006  -0.055   0.019  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.026  -0.002  -0.016  -0.028   0.002   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.013   0.000   0.006   0.062   0.019  -0.007  -0.068  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.026  -0.015   0.017  -0.029   0.000  -0.001   0.001   0.001  -0.002   0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -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  -0.002
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000   1.019  -0.001  -0.059   0.094   0.047   0.064  -0.103  -0.051  -0.002   0.003   0.001   0.057  -0.001  -0.005  -0.032
 -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  -0.059   0.000   0.000  -0.006  -0.006  -0.005   0.006   0.005  -0.001  -0.000  -0.000   0.008   0.029   0.006   0.002
 -0.000   0.094  -0.000  -0.006   0.009   0.006   0.006  -0.013  -0.005  -0.000  -0.000   0.000   0.003  -0.010   0.013   0.015
 -0.000   0.047   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.016
 -0.000   0.064  -0.000  -0.005   0.006   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.103   0.000   0.006  -0.013  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.017
  0.000  -0.051  -0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.057  -0.000   0.008   0.003  -0.011  -0.008  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.001  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.005   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.032   0.000   0.002   0.015   0.016  -0.003  -0.017  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.008  -0.006   0.001  -0.008   0.007  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0043: real time      0.0043
    FORNL :  cpu time      0.2558: real time      0.2567
    STRESS:  cpu time      2.5381: real time      2.5448
    FORCOR:  cpu time      0.4012: real time      0.4021
    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  1004.01416  1004.01416  1004.01416
  Ewald     322.66620 -2154.15772 -4203.12514  -687.72759   184.69159 -2086.79469
  Hartree 23230.09935 21073.11700 19346.93006  -709.76170   220.65683 -2063.74585
  E(xc)   -4579.41234 -4579.37677 -4578.31307    -0.52872     0.31983    -0.29680
  Local  -38943.72451-34309.60943-30538.77956  1403.39683  -409.36435  4152.58022
  n-local   441.56136   428.24019   416.07086     7.78141    -4.50629     2.58853
  augment  3753.05697  3753.46765  3755.37417    -1.23126     0.70839    -0.85882
  Kinetic 14771.66180 14784.36977 14797.43120   -11.78019     7.55409    -3.33327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07701     0.06485    -0.39732     0.14879     0.06008     0.13933
  in kB      -0.05412     0.04557    -0.27921     0.10456     0.04222     0.09791
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.89
      direct lattice vectors                 reciprocal lattice vectors
    13.704894516  0.195938359  0.071272608     0.072377003  0.041242105 -0.000001375
    -6.682189240 11.726769300 -0.129838163    -0.001213464  0.084592148  0.000779457
     0.073555491 -0.128615396 14.072761854    -0.000377755  0.000571590  0.071066455

  length of vectors
    13.706480413 13.497615686 14.073541791     0.083302712  0.084604442  0.071069758


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.887E+03 0.481E+03 -.639E+03   0.885E+03 -.479E+03 0.635E+03   0.166E+01 -.218E+01 0.326E+01
   -.440E+02 0.266E+03 0.234E+03   0.372E+02 -.265E+03 -.232E+03   0.675E+01 -.128E+01 -.196E+01
   -.542E+02 -.243E+03 -.186E+03   0.536E+02 0.255E+03 0.187E+03   0.591E+00 -.117E+02 -.187E+01
   -.123E+03 -.298E+03 0.259E+03   0.123E+03 0.302E+03 -.259E+03   -.523E+00 -.437E+01 -.657E+00
   0.243E+03 0.234E+03 -.135E+02   -.239E+03 -.236E+03 0.842E+01   -.370E+01 0.237E+01 0.505E+01
   -.371E+02 -.289E+03 -.232E+03   0.346E+02 0.289E+03 0.234E+03   0.244E+01 -.757E-01 -.145E+01
   -.281E+03 -.145E+03 0.213E+03   0.283E+03 0.146E+03 -.215E+03   -.233E+01 -.155E+01 0.181E+01
   -.166E+02 0.366E+03 0.284E+03   0.650E+01 -.357E+03 -.276E+03   0.101E+02 -.833E+01 -.850E+01
   -.349E+01 0.303E+03 0.192E+03   0.476E+01 -.301E+03 -.190E+03   -.127E+01 -.180E+01 -.159E+01
   -.147E+03 -.167E+03 0.137E+03   0.146E+03 0.160E+03 -.139E+03   0.616E+00 0.718E+01 0.197E+01
   0.280E+02 0.218E+03 0.127E+03   -.153E+02 -.220E+03 -.127E+03   -.126E+02 0.157E+01 0.621E+00
   -.219E+03 -.467E+02 -.246E+03   0.227E+03 0.396E+02 0.244E+03   -.773E+01 0.710E+01 0.200E+01
   0.303E+02 -.270E+03 -.164E+03   -.354E+02 0.267E+03 0.164E+03   0.511E+01 0.334E+01 -.706E+00
   0.230E+03 -.744E+02 0.265E+03   -.232E+03 0.758E+02 -.257E+03   0.129E+01 -.139E+01 -.818E+01
   -.243E+03 -.135E+03 0.185E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.340E+00 0.660E+01
   0.169E+02 0.273E+03 0.258E+03   -.129E+02 -.279E+03 -.259E+03   -.401E+01 0.579E+01 0.131E+01
   -.236E+02 0.747E+02 -.273E+03   0.226E+02 -.768E+02 0.279E+03   0.927E+00 0.215E+01 -.603E+01
   -.292E+03 0.130E+03 -.223E+03   0.292E+03 -.134E+03 0.215E+03   0.399E+00 0.384E+01 0.781E+01
   0.282E+03 -.601E+02 0.288E+03   -.282E+03 0.646E+02 -.276E+03   -.353E+00 -.451E+01 -.120E+02
   0.350E+03 -.139E+03 0.147E+03   -.339E+03 0.136E+03 -.155E+03   -.108E+02 0.265E+01 0.795E+01
   -.299E+02 -.322E+03 -.212E+03   0.191E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.225E+01
   0.151E+03 0.164E+03 -.166E+03   -.154E+03 -.156E+03 0.171E+03   0.277E+01 -.778E+01 -.488E+01
   -.308E+01 -.310E+03 -.280E+03   0.339E+01 0.308E+03 0.268E+03   -.305E+00 0.254E+01 0.121E+02
   0.131E+03 0.648E+02 -.855E+02   -.133E+03 -.632E+02 0.915E+02   0.198E+01 -.174E+01 -.622E+01
   0.887E+02 0.934E+02 -.731E+02   -.859E+02 -.980E+02 0.699E+02   -.293E+01 0.482E+01 0.331E+01
   -.512E+02 -.162E+03 -.280E+02   0.563E+02 0.164E+03 0.241E+02   -.532E+01 -.201E+01 0.399E+01
   0.834E+02 -.124E+03 0.114E+03   -.871E+02 0.126E+03 -.110E+03   0.392E+01 -.306E+01 -.419E+01
   0.886E+02 -.844E+02 0.104E+03   -.891E+02 0.846E+02 -.110E+03   0.560E+00 -.282E+00 0.626E+01
   -.355E+02 0.233E+01 -.138E+03   0.362E+02 -.115E+01 0.144E+03   -.667E+00 -.119E+01 -.647E+01
   -.935E+02 0.129E+03 -.106E+03   0.894E+02 -.128E+03 0.100E+03   0.430E+01 -.139E+01 0.570E+01
   -.633E+02 0.937E+02 -.118E+03   0.627E+02 -.943E+02 0.116E+03   0.701E+00 0.589E+00 0.161E+01
   0.987E+02 0.119E+03 0.130E+03   -.988E+02 -.120E+03 -.125E+03   0.121E+00 0.175E+00 -.522E+01
   -.103E+03 -.683E+02 0.994E+02   0.999E+02 0.726E+02 -.974E+02   0.322E+01 -.451E+01 -.206E+01
   -.927E+02 -.247E+02 0.588E+02   0.936E+02 0.217E+02 -.581E+02   -.945E+00 0.314E+01 -.746E+00
   0.144E+03 0.565E+01 -.982E+02   -.138E+03 -.109E+02 0.966E+02   -.618E+01 0.540E+01 0.167E+01
   0.527E+02 -.810E+02 0.937E+02   -.507E+02 0.809E+02 -.999E+02   -.205E+01 0.186E+00 0.652E+01
   0.830E+02 0.999E+02 -.593E+02   -.812E+02 -.955E+02 0.613E+02   -.189E+01 -.467E+01 -.206E+01
   -.141E+03 0.227E+03 -.146E+03   0.180E+03 -.225E+03 0.149E+03   -.391E+02 -.161E+01 -.250E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.979E+02   -.186E+02 0.162E+02 0.365E+01
   0.120E+03 -.114E+03 -.299E+03   -.101E+03 0.126E+03 0.321E+03   -.184E+02 -.119E+02 -.224E+02
   -.648E+02 -.245E+03 0.353E+03   0.803E+02 0.251E+03 -.378E+03   -.155E+02 -.582E+01 0.254E+02
   0.257E+03 -.358E+01 0.355E+03   -.265E+03 0.220E+02 -.379E+03   0.845E+01 -.185E+02 0.237E+02
   0.158E+02 -.879E+02 -.280E+03   0.739E+01 0.100E+03 0.302E+03   -.233E+02 -.125E+02 -.220E+02
   -.846E+02 -.131E+03 0.263E+03   0.106E+03 0.112E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.781E+02 -.164E+03 -.183E+03   -.484E+02 0.182E+03 0.187E+03   -.298E+02 -.178E+02 -.460E+01
   0.249E+03 -.229E+03 0.159E+03   -.269E+03 0.247E+03 -.161E+03   0.199E+02 -.173E+02 0.127E+01
   0.175E+03 -.179E+03 0.124E+03   -.189E+03 0.200E+03 -.123E+03   0.142E+02 -.210E+02 -.172E+01
   -.210E+03 -.834E+02 -.960E+02   0.220E+03 0.690E+02 0.112E+03   -.920E+01 0.145E+02 -.160E+02
   -.714E+02 -.117E+03 0.310E+03   0.930E+02 0.103E+03 -.332E+03   -.217E+02 0.139E+02 0.221E+02
   0.868E+02 0.645E+02 -.334E+03   -.105E+03 -.458E+02 0.357E+03   0.185E+02 -.188E+02 -.228E+02
   -.451E+02 0.114E+03 0.280E+03   0.204E+02 -.126E+03 -.298E+03   0.247E+02 0.127E+02 0.177E+02
   0.785E+02 0.141E+03 -.371E+03   -.982E+02 -.130E+03 0.400E+03   0.197E+02 -.114E+02 -.293E+02
   -.638E+02 0.583E+02 0.140E+03   0.431E+02 -.617E+02 -.145E+03   0.208E+02 0.341E+01 0.565E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.114E+03 0.362E+03   0.173E+02 -.137E+02 -.235E+02
   0.109E+03 0.159E+03 0.438E+03   -.113E+03 -.168E+03 -.463E+03   0.422E+01 0.902E+01 0.250E+02
   -.145E+03 -.722E+02 -.232E+03   0.143E+03 0.706E+02 0.253E+03   0.289E+01 0.162E+01 -.218E+02
   -.607E+02 -.155E+03 -.146E+03   0.563E+02 0.158E+03 0.157E+03   0.442E+01 -.295E+01 -.112E+02
   0.344E+03 0.978E+02 0.159E+03   -.368E+03 -.127E+03 -.163E+03   0.234E+02 0.294E+02 0.407E+01
   -.738E+02 0.477E+03 0.378E+02   0.906E+02 -.505E+03 -.318E+02   -.169E+02 0.277E+02 -.599E+01
   -.341E+03 -.300E+03 0.718E+02   0.351E+03 0.322E+03 -.595E+02   -.926E+01 -.215E+02 -.124E+02
   0.343E+03 0.638E+02 0.123E+03   -.369E+03 -.881E+02 -.122E+03   0.255E+02 0.244E+02 -.168E+01
   -.168E+03 0.220E+03 0.169E+02   0.203E+03 -.234E+03 -.156E+02   -.352E+02 0.143E+02 -.136E+01
   0.389E+03 -.131E+03 -.844E+02   -.414E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.241E+02
   -.697E+02 0.405E+03 -.810E+02   0.918E+02 -.425E+03 0.986E+02   -.222E+02 0.196E+02 -.177E+02
   0.725E+02 -.405E+03 0.669E+02   -.961E+02 0.419E+03 -.885E+02   0.237E+02 -.138E+02 0.216E+02
   -.296E+03 0.135E+03 -.683E+02   0.323E+03 -.124E+03 0.541E+02   -.270E+02 -.107E+02 0.142E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.530E+02   0.351E+02 -.146E+02 0.482E+01
   0.622E+02 -.368E+03 0.603E+02   -.879E+02 0.386E+03 -.776E+02   0.258E+02 -.182E+02 0.174E+02
   -.345E+03 -.307E+03 -.244E+03   0.360E+03 0.325E+03 0.260E+03   -.148E+02 -.185E+02 -.161E+02
   -.376E+03 0.252E+02 -.426E+02   0.403E+03 -.553E+01 0.334E+02   -.276E+02 -.197E+02 0.921E+01
   0.366E+03 0.288E+03 0.297E+02   -.370E+03 -.316E+03 -.379E+02   0.431E+01 0.281E+02 0.821E+01
   0.824E+02 0.188E+03 0.137E+03   -.832E+02 -.192E+03 -.147E+03   0.783E+00 0.478E+01 0.102E+02
   0.447E+02 0.211E+03 0.136E+03   -.665E+02 -.204E+03 -.131E+03   0.218E+02 -.712E+01 -.469E+01
   -.949E+02 -.254E+03 -.251E+03   0.105E+03 0.263E+03 0.259E+03   -.975E+01 -.922E+01 -.832E+01
   -.756E+02 -.334E+03 -.380E+03   0.776E+02 0.350E+03 0.398E+03   -.200E+01 -.157E+02 -.186E+02
   0.202E+03 0.170E+03 -.310E+03   -.230E+03 -.153E+03 0.331E+03   0.284E+02 -.169E+02 -.211E+02
   -.969E+02 0.194E+03 0.378E+03   0.849E+02 -.204E+03 -.408E+03   0.120E+02 0.973E+01 0.301E+02
   -.669E+02 -.265E+03 0.410E+03   0.764E+02 0.264E+03 -.441E+03   -.948E+01 0.314E+00 0.310E+02
   0.654E+02 0.312E+03 -.310E+03   -.741E+02 -.314E+03 0.341E+03   0.876E+01 0.234E+01 -.315E+02
   0.506E+02 0.367E+03 0.263E+03   -.517E+02 -.386E+03 -.275E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.979E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.929E+02 -.852E+02 0.327E+03   0.108E+03 0.632E+02 -.352E+03   -.156E+02 0.220E+02 0.248E+02
   -.350E+03 -.842E+02 0.433E+03   0.368E+03 0.850E+02 -.456E+03   -.183E+02 -.864E+00 0.234E+02
   -.235E+02 -.224E+03 -.330E+03   0.483E+02 0.230E+03 0.359E+03   -.249E+02 -.619E+01 -.293E+02
   0.865E+02 0.324E+03 0.431E+03   -.940E+02 -.339E+03 -.454E+03   0.754E+01 0.150E+02 0.228E+02
   0.160E+03 -.465E+02 0.320E+03   -.150E+03 0.690E+02 -.337E+03   -.100E+02 -.226E+02 0.171E+02
   -.357E+02 -.669E+02 -.412E+03   0.254E+02 0.473E+02 0.434E+03   0.103E+02 0.196E+02 -.221E+02
   0.246E+03 -.695E+02 0.257E+03   -.244E+03 0.960E+02 -.268E+03   -.204E+01 -.266E+02 0.111E+02
   0.560E+02 0.454E+02 0.311E+03   -.366E+02 -.261E+02 -.324E+03   -.195E+02 -.193E+02 0.132E+02
   -.849E+02 -.414E+02 -.337E+03   0.690E+02 0.227E+02 0.355E+03   0.159E+02 0.188E+02 -.183E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.128E+03 0.296E+03   0.888E+00 0.265E+02 -.151E+02
   0.334E+03 -.356E+03 0.127E+03   -.354E+03 0.373E+03 -.135E+03   0.210E+02 -.166E+02 0.817E+01
   0.197E+03 -.410E+03 0.721E+02   -.205E+03 0.431E+03 -.752E+02   0.794E+01 -.218E+02 0.305E+01
   0.806E+02 0.206E+03 -.177E+03   -.759E+02 -.209E+03 0.173E+03   -.475E+01 0.382E+01 0.472E+01
   -.128E+03 -.110E+03 -.192E+03   0.129E+03 0.111E+03 0.188E+03   -.135E+01 -.102E+01 0.392E+01
   0.106E+03 0.167E+03 -.542E+02   -.110E+03 -.162E+03 0.275E+02   0.376E+01 -.560E+01 0.268E+02
   0.292E+03 0.220E+03 -.107E+03   -.314E+03 -.234E+03 0.846E+02   0.214E+02 0.147E+02 0.223E+02
   -.302E+03 -.340E+02 -.674E+02   0.319E+03 0.422E+02 0.428E+02   -.173E+02 -.825E+01 0.246E+02
   -.336E+03 -.349E+02 -.322E+02   0.351E+03 0.481E+02 0.302E+01   -.157E+02 -.132E+02 0.292E+02
   0.129E+03 -.314E+03 -.282E+02   -.137E+03 0.330E+03 0.124E+01   0.742E+01 -.165E+02 0.270E+02
   0.318E+03 0.231E+02 0.400E+02   -.335E+03 -.347E+02 -.116E+02   0.171E+02 0.116E+02 -.285E+02
   0.576E+02 0.243E+03 0.604E+02   -.559E+02 -.254E+03 -.321E+02   -.175E+01 0.107E+02 -.284E+02
   0.292E+03 0.433E+02 0.215E+03   -.305E+03 -.509E+02 -.212E+03   0.132E+02 0.762E+01 -.291E+01
   0.292E+03 0.286E+02 0.766E+01   -.321E+03 -.380E+02 -.127E+02   0.298E+02 0.941E+01 0.507E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.768E+01
   -.181E+03 0.471E+03 -.529E+02   0.188E+03 -.495E+03 0.588E+02   -.706E+01 0.235E+02 -.588E+01
   -.189E+03 -.211E+03 0.806E+02   0.202E+03 0.213E+03 -.555E+02   -.122E+02 -.211E+01 -.252E+02
   -.245E+03 -.249E+03 0.605E+02   0.265E+03 0.264E+03 -.393E+02   -.198E+02 -.141E+02 -.212E+02
   0.286E+02 -.341E+02 -.907E+02   -.383E+02 0.240E+02 0.940E+02   0.972E+01 0.101E+02 -.333E+01
 -----------------------------------------------------------------------------------------------
   -.106E+02 0.296E+01 0.831E+01   -.661E-12 -.295E-12 0.213E-12   0.108E+02 -.296E+01 -.825E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62047      4.78653      9.62297         0.068369     -0.096265      0.116003
     -1.38541      5.16164      7.63641         0.004571     -0.017577      0.010564
     12.10565      2.86778      1.46692        -0.029243     -0.007108     -0.005674
      3.09152      7.77693      7.84348         0.026588      0.013926     -0.061114
      3.96892      3.91240      6.22009        -0.018935     -0.024408     -0.002505
     -1.28094     10.43256     10.78815        -0.055920      0.021368      0.059604
      8.39689      6.68021      3.11018        -0.006492     -0.003135     -0.002115
      8.32992      1.44213      3.12349        -0.023115     -0.052927     -0.041674
      8.59725      9.02341     12.71258        -0.000805     -0.014871     -0.006975
     -3.77773     11.45926     12.60442        -0.019227      0.048531     -0.025032
      5.53205      8.83921     12.51226         0.011085     -0.000744     -0.008630
      8.48295      9.24542      1.65962         0.006676      0.007686      0.011569
      1.60270      2.80632      1.54620        -0.020761     -0.060008     -0.019483
     -1.38910      2.60891     12.49455        -0.018377      0.000761     -0.011385
      9.81223      4.13555      3.22664         0.009550      0.022202      0.042637
      5.35432      1.36404      2.98051         0.015697      0.028421     -0.015359
      1.62525      5.09237     10.94269        -0.003956      0.022511      0.047131
      8.56689      1.24088      6.15715        -0.022644     -0.029072      0.040219
     -1.35146     10.52254      7.72618         0.011401     -0.006763     -0.010571
      5.43908      6.78877      3.14838        -0.019003      0.010131     -0.002109
      1.74690     10.58431     10.91269        -0.011892     -0.014895     -0.036702
     -2.71062      7.83038     10.70978        -0.020004      0.005211     -0.000228
      8.48766      6.49540      6.30216        -0.001427      0.006403     -0.005765
     -1.44775      5.05302     10.80342        -0.014322     -0.042420      0.004028
      5.48615      1.37924      6.22654         0.037579      0.071486     -0.062359
      5.48961      6.60928      6.37197        -0.033757      0.022227     -0.042412
     -2.89577      7.75332      7.55750         0.026568     -0.006306     -0.014356
      3.80521      4.07268      3.08692         0.011150      0.004021      0.046017
      3.11710      7.80876     11.01678         0.003960      0.039007      0.036856
     10.06918      4.00538      6.37587         0.005051     -0.015252      0.015547
      2.93606      0.09751      1.80186         0.042383     -0.020379      0.008347
      1.60688      5.15167      7.68991         0.005285     -0.017587     -0.009435
      1.78284     10.42239      7.70234         0.054099      0.022961     -0.004402
      1.85792      2.59001     12.54278        -0.025659     -0.000426      0.010483
      5.24864      9.27098      1.49760        -0.032423     -0.033259     -0.000551
      4.21612     11.69615     12.28218        -0.011748      0.017258     -0.007415
     10.72446      0.25440      1.36424        -0.060122      0.023803      0.026573
     11.96403      1.11663      1.42273         0.013420      0.003463     -0.001966
     -1.29514      8.80142     10.60821        -0.002758     -0.012153      0.009472
     -0.03815      5.29349     11.32359        -0.027290      0.012941      0.047523
     -1.86229      6.60341      7.09620         0.014521     -0.003702      0.005281
      2.08028      6.58085      7.31259         0.012983      0.006003      0.000903
      6.91060      1.62343      6.70889        -0.002176     -0.011388      0.000225
      5.03295     10.46228     12.02482         0.001703     -0.005981     -0.023899
      6.68323      9.66433      1.63419         0.020247      0.013574      0.002985
     -5.16727     10.45334     12.60828        -0.028705     -0.009668     -0.001697
      8.48913      3.01536      3.24342         0.007097      0.036846      0.000512
      4.95370      5.14807      6.59122         0.022123      0.014849      0.010229
      4.71410      2.98153      2.56523        -0.005239      0.015150     -0.002733
      2.34996      9.01681     11.48107         0.018707     -0.013339     -0.027447
      0.34539     10.17323      7.31566        -0.046483     -0.003713     -0.018381
      9.15251      5.02687      7.05496         0.001003      0.014250      0.004407
      0.33378      2.54180     12.40030         0.018854     -0.005140     -0.017913
      2.12064      1.32038      2.25546         0.002697     -0.024463      0.007336
      6.92635      6.50284      2.42293         0.007891     -0.009258      0.004339
     11.17603      3.27756      2.65530         0.007151      0.015573     -0.015353
     -2.40536     10.90909     11.79537         0.077539     -0.037445     -0.064790
     -1.93876      3.67654     11.19888        -0.003571     -0.001619      0.003595
     -2.22706      3.91996      7.05178         0.003747     -0.013789     -0.000586
      4.56351      7.50634      7.25072        -0.002315     -0.019179      0.020828
      4.88773      0.09559      6.73946        -0.015467     -0.043101      0.015479
      4.55233      7.79855     11.46607        -0.025473     -0.025156     -0.028211
      4.73519      8.28675      2.53333         0.004364      0.014967     -0.032310
      4.25008      0.10049      2.60033        -0.027050      0.001023      0.004329
     -4.13416      7.59260      6.69624        -0.004751      0.007288     -0.014205
      2.37989      3.73139     11.63614        -0.009818      0.008127     -0.015427
      2.40173      4.02342      2.54390        -0.021161      0.005112     -0.023833
      2.92590     11.74375     11.50387        -0.015696      0.003915      0.000697
      8.82229      8.21821      2.98388        -0.027143      0.018120     -0.001249
      2.40721     11.60514      7.00657        -0.002498      0.011592     -0.000635
      2.50080      4.14575      6.94509         0.018283      0.001939      0.030888
     -4.07827      8.28896     11.54398         0.018909     -0.000553     -0.021014
      9.51363      0.79549      2.05884         0.026341     -0.005190     -0.030824
     -0.07130      2.95381      1.64726         0.007610      0.010280      0.001419
      0.16800     10.91129     11.32675        -0.005599      0.001906      0.014900
     -2.36454      6.15131     11.21103        -0.054978      0.037302      0.009710
      0.19085      4.97981      7.11211         0.007274     -0.003372      0.007007
      2.57769      9.14450      7.18625         0.010786     -0.027268      0.010836
      4.59080      2.56201      6.83011         0.018177      0.009454      0.018317
      7.13106      8.44089     12.32855        -0.018878     -0.002424     -0.021809
      4.35264     10.58851      1.85488         0.006009      0.014887      0.010826
      2.47871      1.31366     12.05399        -0.004101     -0.003781     -0.025889
      9.47742      5.64957      2.52462        -0.020277     -0.007536     -0.004226
      6.84848      6.71397      6.99443         0.007184     -0.001900      0.012366
      6.94184      1.02642      2.45897         0.024027      0.021209      0.001755
     -2.21246      9.06351      7.24888         0.006353      0.006644     -0.016786
      2.42668      6.53327     11.42858        -0.013857     -0.012705     -0.013481
      4.34950      5.46054      2.89460        -0.009236     -0.020229      0.004242
     11.70788      1.20548     12.18931         0.009992      0.009722     -0.002480
     -4.53480     10.58997      2.01940         0.016416      0.012246     -0.004452
      9.59066      2.58841      6.62965         0.013931      0.029478     -0.013211
     11.67961      3.19884     14.09157         0.019245      0.007674      0.001264
     -1.52482     11.06675      9.30471         0.017595      0.009706     -0.002019
     -1.32009      5.04655      9.22627         0.019789      0.022766     -0.000565
      3.11729      7.80772      9.42985        -0.002743     -0.017252      0.068255
      5.36994      1.51540      4.73847         0.021248      0.018054      0.027572
      4.82166      8.86875      0.09741         0.011408      0.025806     -0.027137
      3.27525      0.23006      0.33011         0.004549      0.002099     -0.049738
     10.33729      4.34524      4.94729        -0.005618      0.000534     -0.013098
      5.31373      7.00394      4.93989         0.017349      0.014403      0.020961
     -3.19791      7.49966      9.00361         0.008461      0.010811     -0.005295
      1.64642      4.93043      9.16319        -0.007536      0.020384      0.023233
      3.66006      3.85520      4.66228        -0.012799     -0.008530      0.010337
      3.70094     11.61532     13.81683         0.010232     -0.003408     -0.004668
     -4.78345      8.46936      0.05386        -0.008603     -0.000400      0.008011
      8.62214      0.73147      4.53469         0.001549     -0.017033      0.023692
      2.03411     10.49048      9.18416        -0.020398     -0.017305      0.008323
      2.24207      2.93072     13.98037         0.003663     -0.004421      0.014266
      8.15847      6.29279      4.67941         0.001611     -0.022209      0.001682
 -----------------------------------------------------------------------------------
    total drift:                                0.202122      0.000127      0.062456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78506834 eV

  energy  without entropy=    -1002.78506834  energy(sigma->0) =    -1002.78506834
 
 d Force = 0.8854834E-04[ 0.685E-04, 0.109E-03]  d Energy = 0.2275230E-04 0.658E-04
 d Force = 0.9214215E+00[ 0.921E+00, 0.922E+00]  d Ewald  = 0.9555645E+00-0.341E-01


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


    POTLOK:  cpu time      2.2265: real time      2.2352


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


 stress matrix after NEB project (eV)
     -0.07701      0.14929      0.13933
      0.14879      0.06485      0.05948
      0.13872      0.06008     -0.39732
  FORCES: max atom, RMS     0.165523    0.040323
  FORCE total and by dimension    0.420986    0.116003
  Stress total and by dimension    0.508160    0.397321


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


    WAVPRE:  cpu time      0.0164: real time      0.0166
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44070.75 KBytes
  max/ min on nodes  :       1710.86        977.04

    ORTHCH:  cpu time      0.1590: real time      0.1593
    POTLOK:  cpu time      2.2414: real time      2.2470
    EDDIAG:  cpu time      0.4740: real time      0.4754
     LOOP+:  cpu time    111.0847: real time    111.3898


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.4833: real time      2.4896
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4900: real time      2.4963

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.4818100E-02  (-0.2017563E+00)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684098 magnetization      -0.0694291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63642.54548799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86435992
  PAW double counting   =     84626.43149926   -92059.65814400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.59993886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78025022 eV

  energy without entropy =    -1002.78025022  energy(sigma->0) =    -1002.78025022


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




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


    TRIAL :  cpu time      2.9396: real time      2.9473
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9408: real time      2.9486

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.4997104E-02  (-0.4997104E-02)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684098 magnetization      -0.0694291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63642.54548799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86435992
  PAW double counting   =     84626.43149926   -92059.65814400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60493597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78524732 eV

  energy without entropy =    -1002.78524732  energy(sigma->0) =    -1002.78524732


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




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


    TRIAL :  cpu time      3.4110: real time      3.4198
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4121: real time      3.4213

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.5011722E-03  (-0.5011735E-03)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684098 magnetization      -0.0694291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63642.54548799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86435992
  PAW double counting   =     84626.43149926   -92059.65814400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60543714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78574849 eV

  energy without entropy =    -1002.78574849  energy(sigma->0) =    -1002.78574849


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1607: real time      3.1691
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1615: real time      3.1704

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2049364E-04  (-0.2049295E-04)
 number of electron     770.9999940 magnetization       1.0000001
 augmentation part      164.1684098 magnetization      -0.0694291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63642.54548799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86435992
  PAW double counting   =     84626.43149926   -92059.65814400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60545763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78576899 eV

  energy without entropy =    -1002.78576899  energy(sigma->0) =    -1002.78576899


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      3.3285: real time      3.3371
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      3.4729: real time      3.4821

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.3821653E-05  (-0.3820175E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1709759 magnetization      -0.0692731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63642.54548799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86435992
  PAW double counting   =     84626.43149926   -92059.65814400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60546145
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78577281 eV

  energy without entropy =    -1002.78577281  energy(sigma->0) =    -1002.78577281


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4970: real time      0.4984
    SETDIJ:  cpu time      1.7932: real time      1.7976
    TRIAL :  cpu time      1.7522: real time      1.7570
    CORREC:  cpu time      3.1004: real time      3.1086
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2812: real time      7.3005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5309067E-03  (-0.5161847E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700669 magnetization      -0.0693349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63639.76775750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.73880423
  PAW double counting   =     84628.91571415   -92062.34464651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.05587954
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78630371 eV

  energy without entropy =    -1002.78630371  energy(sigma->0) =    -1002.78630371


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4406
    SETDIJ:  cpu time      1.7798: real time      1.7843
    TRIAL :  cpu time      1.7273: real time      1.7318
    CORREC:  cpu time      3.0974: real time      3.1055
    CHARGE:  cpu time      0.1472: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.1918: real time      7.2113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5580024E-04  (-0.3261742E-03)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1719481 magnetization      -0.0695803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63639.74348863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.74007786
  PAW double counting   =     84628.49681544   -92061.82519164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21677.18203400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78635951 eV

  energy without entropy =    -1002.78635951  energy(sigma->0) =    -1002.78635951


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.7845: real time      1.7891
    TRIAL :  cpu time      1.8060: real time      1.8109
    CORREC:  cpu time      3.1322: real time      3.1405
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3009: real time      7.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3203770E-03  (-0.7856052E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1719657 magnetization      -0.0694922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.46157734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83211460
  PAW double counting   =     84626.47988246   -92059.79905024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.56551083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78667989 eV

  energy without entropy =    -1002.78667989  energy(sigma->0) =    -1002.78667989


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8033: real time      1.8080
    TRIAL :  cpu time      1.8557: real time      1.8608
    CORREC:  cpu time      3.1774: real time      3.1858
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      7.4469: real time      7.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9083985E-04  (-0.5928335E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1741218 magnetization      -0.0692375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.57422602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84082393
  PAW double counting   =     84625.78453067   -92059.01402562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.55133516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78677073 eV

  energy without entropy =    -1002.78677073  energy(sigma->0) =    -1002.78677073


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4963
    SETDIJ:  cpu time      1.7986: real time      1.8032
    TRIAL :  cpu time      1.8134: real time      1.8184
    CORREC:  cpu time      3.1030: real time      3.1112
    CHARGE:  cpu time      0.1585: real time      0.1589
    --------------------------------------------
      LOOP:  cpu time      7.3693: real time      7.3894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6161029E-04  (-0.7004196E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1760837 magnetization      -0.0691870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.70752202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84482279
  PAW double counting   =     84625.73426968   -92059.05379611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.33206814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78683234 eV

  energy without entropy =    -1002.78683234  energy(sigma->0) =    -1002.78683234


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




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


    POTLOK:  cpu time      0.4451: real time      0.4462
    SETDIJ:  cpu time      1.7713: real time      1.7758
    TRIAL :  cpu time      1.7273: real time      1.7320
    CORREC:  cpu time      3.0757: real time      3.0838
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.1574: real time      7.1766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6817919E-04  (-0.2640258E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1751488 magnetization      -0.0693196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.61584591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83369676
  PAW double counting   =     84626.01820708   -92059.43867107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.31174884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78690052 eV

  energy without entropy =    -1002.78690052  energy(sigma->0) =    -1002.78690052


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7726: real time      1.7771
    TRIAL :  cpu time      1.7272: real time      1.7319
    CORREC:  cpu time      3.0911: real time      3.0994
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.1852: real time      7.2046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945038E-04  (-0.1032854E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1739478 magnetization      -0.0694341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.46415197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82435215
  PAW double counting   =     84626.12691874   -92059.50438866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.49711169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78691997 eV

  energy without entropy =    -1002.78691997  energy(sigma->0) =    -1002.78691997


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4481
    SETDIJ:  cpu time      1.7818: real time      1.7862
    TRIAL :  cpu time      1.7589: real time      1.7638
    CORREC:  cpu time      3.1507: real time      3.1591
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.2891: real time      7.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3132664E-05  (-0.7782366E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1730830 magnetization      -0.0694368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.42707680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82114659
  PAW double counting   =     84626.29773016   -92059.64801817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.55816634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78692310 eV

  energy without entropy =    -1002.78692310  energy(sigma->0) =    -1002.78692310


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




--------------------------------------- Iteration     11(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5135: real time      0.5150
    SETDIJ:  cpu time      1.7839: real time      1.7885
    TRIAL :  cpu time      1.7231: real time      1.7278
    CORREC:  cpu time      3.0894: real time      3.0977
    CHARGE:  cpu time      0.1664: real time      0.1668
    --------------------------------------------
      LOOP:  cpu time      7.2774: real time      7.2971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5836555E-05  (-0.9805253E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1715109 magnetization      -0.0694373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.42919892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82053743
  PAW double counting   =     84626.41892879   -92059.75687379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.56778391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78692894 eV

  energy without entropy =    -1002.78692894  energy(sigma->0) =    -1002.78692894


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




--------------------------------------- Iteration     11(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5082: real time      0.5094
    SETDIJ:  cpu time      1.8048: real time      1.8094
    TRIAL :  cpu time      1.7301: real time      1.7349
    CORREC:  cpu time      3.0511: real time      3.0591
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.2323: real time      7.2515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057029E-04  (-0.1342083E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700213 magnetization      -0.0693963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.32203823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81497268
  PAW double counting   =     84626.49096031   -92059.77432278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.72397295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78693951 eV

  energy without entropy =    -1002.78693951  energy(sigma->0) =    -1002.78693951


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




--------------------------------------- Iteration     11(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4356
    SETDIJ:  cpu time      1.7789: real time      1.7835
    TRIAL :  cpu time      1.7173: real time      1.7221
    CORREC:  cpu time      2.5991: real time      2.6059
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      6.6903: real time      6.7081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360725E-04  ( 0.4128929E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695011 magnetization      -0.0693901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.29134410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81136765
  PAW double counting   =     84626.77459753   -92060.05520696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.75382870
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78695312 eV

  energy without entropy =    -1002.78695312  energy(sigma->0) =    -1002.78695312


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




--------------------------------------- Iteration     11(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.7760: real time      1.7805
    TRIAL :  cpu time      1.7646: real time      1.7695
    CORREC:  cpu time      2.8156: real time      2.8228
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.9379: real time      6.9560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1225414E-04  ( 0.1513751E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1698627 magnetization      -0.0693941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.21733169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80710622
  PAW double counting   =     84626.82257141   -92060.09207422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.83469854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78696537 eV

  energy without entropy =    -1002.78696537  energy(sigma->0) =    -1002.78696537


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




--------------------------------------- Iteration     11(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.7635: real time      1.7680
    TRIAL :  cpu time      1.7715: real time      1.7763
    CORREC:  cpu time      2.5791: real time      2.5855
    CHARGE:  cpu time      0.1431: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      6.7160: real time      6.7336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7033275E-05  ( 0.2253813E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703106 magnetization      -0.0694060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.22096668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80703653
  PAW double counting   =     84626.82049784   -92060.10697167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.81402988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78697241 eV

  energy without entropy =    -1002.78697241  energy(sigma->0) =    -1002.78697241


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




--------------------------------------- Iteration     11(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4339
    SETDIJ:  cpu time      1.7737: real time      1.7782
    TRIAL :  cpu time      1.8145: real time      1.8193
    CORREC:  cpu time      3.0659: real time      3.0743
    CHARGE:  cpu time      0.1365: real time      0.1368
    --------------------------------------------
      LOOP:  cpu time      7.2242: real time      7.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327608E-04  (-0.6458293E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700724 magnetization      -0.0694180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.20207663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80587555
  PAW double counting   =     84626.78393731   -92060.08490728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.81727609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78698568 eV

  energy without entropy =    -1002.78698568  energy(sigma->0) =    -1002.78698568


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




--------------------------------------- Iteration     11(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.7750: real time      1.7795
    TRIAL :  cpu time      1.7264: real time      1.7312
    CORREC:  cpu time      3.0659: real time      3.0739
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.1461: real time      7.1651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2290646E-05  (-0.7479808E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701950 magnetization      -0.0694181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.18413610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80490002
  PAW double counting   =     84626.74944696   -92060.03426638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.85039392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78698797 eV

  energy without entropy =    -1002.78698797  energy(sigma->0) =    -1002.78698797


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




--------------------------------------- Iteration     11(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8171: real time      1.8218
    TRIAL :  cpu time      1.9224: real time      1.9277
    CORREC:  cpu time      2.6334: real time      2.6402
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      6.9801: real time      6.9986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7348979E-05  ( 0.1556439E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700946 magnetization      -0.0694149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.21126292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80595313
  PAW double counting   =     84626.77992251   -92060.07749515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.81157436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78699532 eV

  energy without entropy =    -1002.78699532  energy(sigma->0) =    -1002.78699532


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




--------------------------------------- Iteration     11(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4475
    SETDIJ:  cpu time      1.8004: real time      1.8050
    TRIAL :  cpu time      1.8568: real time      1.8619
    CORREC:  cpu time      2.6705: real time      2.6775
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.9126: real time      6.9309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3430498E-05  ( 0.2762630E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700468 magnetization      -0.0694122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.19995307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80544325
  PAW double counting   =     84626.75915918   -92060.04876277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.83034679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78699875 eV

  energy without entropy =    -1002.78699875  energy(sigma->0) =    -1002.78699875


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




--------------------------------------- Iteration     11(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4355
    SETDIJ:  cpu time      1.8090: real time      1.8137
    TRIAL :  cpu time      1.7611: real time      1.7660
    CORREC:  cpu time      3.2138: real time      3.2222
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3567: real time      7.3764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4106885E-05  (-0.3767379E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701354 magnetization      -0.0694195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.20438840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80550069
  PAW double counting   =     84626.75189765   -92060.03972885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.82774540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78700286 eV

  energy without entropy =    -1002.78700286  energy(sigma->0) =    -1002.78700286


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




--------------------------------------- Iteration     11(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4326: real time      0.4339
    SETDIJ:  cpu time      1.7805: real time      1.7849
    TRIAL :  cpu time      1.7236: real time      1.7284
    CORREC:  cpu time      2.6022: real time      2.6090
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      6.6792: real time      6.6973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2545115E-05  ( 0.2095009E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699419 magnetization      -0.0694224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.24684881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80698640
  PAW double counting   =     84626.78088855   -92060.08220149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.77329152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78700540 eV

  energy without entropy =    -1002.78700540  energy(sigma->0) =    -1002.78700540


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




--------------------------------------- Iteration     11(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8048: real time      1.8094
    TRIAL :  cpu time      1.7601: real time      1.7649
    CORREC:  cpu time      2.6672: real time      2.6741
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      6.8261: real time      6.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7167095E-05  ( 0.2628934E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695426 magnetization      -0.0694166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.24899497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80681982
  PAW double counting   =     84626.74832676   -92060.03846885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.78215680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78701257 eV

  energy without entropy =    -1002.78701257  energy(sigma->0) =    -1002.78701257


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




--------------------------------------- Iteration     11(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7937: real time      1.7983
    TRIAL :  cpu time      1.8158: real time      1.8208
    CORREC:  cpu time      3.1676: real time      3.1759
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3725: real time      7.3921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1588355E-04  (-0.1445015E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696229 magnetization      -0.0693878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.23211759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80582634
  PAW double counting   =     84626.67429298   -92059.93710370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.82538795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78702845 eV

  energy without entropy =    -1002.78702845  energy(sigma->0) =    -1002.78702845


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




--------------------------------------- Iteration     11(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4338
    SETDIJ:  cpu time      1.7956: real time      1.8001
    TRIAL :  cpu time      1.7490: real time      1.7538
    CORREC:  cpu time      3.1105: real time      3.1187
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2260: real time      7.2455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1216686E-06  (-0.1492582E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1691737 magnetization      -0.0693979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.37125366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81080197
  PAW double counting   =     84626.73177001   -92060.02371208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.66209628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78702858 eV

  energy without entropy =    -1002.78702858  energy(sigma->0) =    -1002.78702858


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




--------------------------------------- Iteration     11(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4324: real time      0.4337
    SETDIJ:  cpu time      1.7888: real time      1.7933
    TRIAL :  cpu time      1.7231: real time      1.7276
    CORREC:  cpu time      3.0617: real time      3.0698
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1442: real time      7.1632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1509652E-04  (-0.1810465E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1692498 magnetization      -0.0693966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.29178335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80766507
  PAW double counting   =     84626.63118772   -92059.88018954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.78138504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78704367 eV

  energy without entropy =    -1002.78704367  energy(sigma->0) =    -1002.78704367


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




--------------------------------------- Iteration     11(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.7923: real time      1.7969
    TRIAL :  cpu time      1.7408: real time      1.7454
    CORREC:  cpu time      3.1183: real time      3.1268
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.2369: real time      7.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1502121E-05  (-0.1934549E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1692906 magnetization      -0.0693958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.30972584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80838657
  PAW double counting   =     84626.65152423   -92059.90801264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.75667895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78704517 eV

  energy without entropy =    -1002.78704517  energy(sigma->0) =    -1002.78704517


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




--------------------------------------- Iteration     11(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4515
    SETDIJ:  cpu time      1.7773: real time      1.7819
    TRIAL :  cpu time      1.7872: real time      1.7921
    CORREC:  cpu time      3.2225: real time      3.2310
    EDDIAG:  cpu time      0.5117: real time      0.5156
    CHARGE:  cpu time      0.1626: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.9127: real time      7.9374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3146124E-07  (-0.6848761E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693053 magnetization      -0.0693955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.07628007
  Ewald energy   TEWEN  =     -6043.62566022
  -Hartree energ DENC   =    -63641.31902758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80876240
  PAW double counting   =     84626.66239143   -92059.92289895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.74373390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78704514 eV

  energy without entropy =    -1002.78704514  energy(sigma->0) =    -1002.78704514


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


  average scaling for gradient   0.3594


 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 -86.7725       2 -54.8993       3 -51.8291       4 -55.2426       5 -55.1954
       6 -50.7602       7 -50.6315       8 -52.0861       9 -50.2700      10-103.6986
      11-105.2047      12-103.9214      13-104.8457      14-105.3932      15-103.9620
      16-105.2347      17-106.3424      18-105.7772      19-105.4361      20-105.5054
      21-105.3642      22-104.3058      23-105.5126      24 -85.3699      25 -85.5089
      26 -86.4103      27 -85.3077      28 -85.3652      29 -85.7445      30 -85.2908
      31 -83.7931      32 -87.3256      33 -85.5753      34 -84.4529      35 -85.3076
      36 -85.5292      37 -86.2888      38-126.0489      39-122.9859      40-125.6432
      41-126.6043      42-127.8882      43-125.5849      44-125.4556      45-124.9836
      46-122.3330      47-123.3968      48-127.4093      49-125.3375      50-125.6434
      51-125.5889      52-125.3845      53-124.9129      54-124.2449      55-123.0758
      56-123.3271      57-122.5734      58-125.4064      59-126.5604      60-127.3345
      61-125.4564      62-125.5792      63-125.3464      64-124.2505      65-125.3779
      66-125.1125      67-125.1478      68-125.4538      69-122.5367      70-125.5667
      71-127.7914      72-122.5213      73-126.2359      74-123.6595      75-123.1452
      76-125.0442      77-127.6460      78-126.8561      79-126.7971      80-122.8224
      81-126.9654      82-124.3163      83-122.5741      84-126.0183      85-123.6263
      86-125.4515      87-125.9184      88-125.4506      89-125.5264      90-124.0128
      91-125.5616      92-123.7089      93-123.1248      94-126.7953      95-127.1897
      96-125.4584      97-125.3540      98-123.9606      99-124.9371     100-126.0963
     101-125.0623     102-126.9790     103-126.7807     104-127.0918     105-122.3039
     106-123.9151     107-125.6397     108-124.7049     109-123.3211
 
 
 
 E-fermi :  -0.0952     XC(G=0):  -6.7220     alpha+bet : -6.1687

 Fermi energy:        -0.0951602297

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1958      1.00000
      2    -141.1519      1.00000
      3    -140.8522      1.00000
      4    -138.0213      1.00000
      5    -137.7521      1.00000
      6    -136.6936      1.00000
      7    -136.5577      1.00000
      8    -136.1996      1.00000
      9    -114.0088      1.00000
     10    -107.1676      1.00000
     11    -106.6029      1.00000
     12    -106.3370      1.00000
     13    -106.3313      1.00000
     14    -106.2581      1.00000
     15    -106.2176      1.00000
     16    -106.1853      1.00000
     17    -106.0571      1.00000
     18    -106.0277      1.00000
     19    -105.6680      1.00000
     20    -105.1275      1.00000
     21    -104.7837      1.00000
     22    -104.7484      1.00000
     23    -104.5213      1.00000
     24     -95.4405      1.00000
     25     -95.4120      1.00000
     26     -95.3973      1.00000
     27     -95.3913      1.00000
     28     -95.3754      1.00000
     29     -95.3441      1.00000
     30     -95.1026      1.00000
     31     -95.0648      1.00000
     32     -95.0496      1.00000
     33     -92.3142      1.00000
     34     -92.2040      1.00000
     35     -92.1903      1.00000
     36     -92.0462      1.00000
     37     -91.9348      1.00000
     38     -91.9168      1.00000
     39     -90.9195      1.00000
     40     -90.9098      1.00000
     41     -90.8954      1.00000
     42     -90.8040      1.00000
     43     -90.7713      1.00000
     44     -90.7424      1.00000
     45     -90.4260      1.00000
     46     -90.4151      1.00000
     47     -90.4034      1.00000
     48     -69.9664      1.00000
     49     -69.9395      1.00000
     50     -69.9142      1.00000
     51     -66.9378      1.00000
     52     -66.8895      1.00000
     53     -66.8604      1.00000
     54     -66.3557      1.00000
     55     -66.3413      1.00000
     56     -66.2953      1.00000
     57     -66.1052      1.00000
     58     -66.0935      1.00000
     59     -66.0782      1.00000
     60     -66.0578      1.00000
     61     -66.0211      1.00000
     62     -66.0199      1.00000
     63     -66.0119      1.00000
     64     -65.9976      1.00000
     65     -65.9698      1.00000
     66     -65.9597      1.00000
     67     -65.9495      1.00000
     68     -65.9420      1.00000
     69     -65.9353      1.00000
     70     -65.9087      1.00000
     71     -65.8552      1.00000
     72     -65.8377      1.00000
     73     -65.7944      1.00000
     74     -65.7819      1.00000
     75     -65.7718      1.00000
     76     -65.7367      1.00000
     77     -65.6988      1.00000
     78     -65.4207      1.00000
     79     -65.3968      1.00000
     80     -65.3722      1.00000
     81     -64.9081      1.00000
     82     -64.8659      1.00000
     83     -64.7927      1.00000
     84     -64.5630      1.00000
     85     -64.5276      1.00000
     86     -64.5105      1.00000
     87     -64.4791      1.00000
     88     -64.4627      1.00000
     89     -64.4189      1.00000
     90     -64.2876      1.00000
     91     -64.2564      1.00000
     92     -64.2043      1.00000
     93     -26.6679      1.00000
     94     -25.8814      1.00000
     95     -25.8630      1.00000
     96     -25.3603      1.00000
     97     -25.1192      1.00000
     98     -25.0582      1.00000
     99     -25.0173      1.00000
    100     -24.8220      1.00000
    101     -24.7384      1.00000
    102     -24.7274      1.00000
    103     -24.5766      1.00000
    104     -24.5727      1.00000
    105     -24.4321      1.00000
    106     -24.1680      1.00000
    107     -23.9918      1.00000
    108     -23.9072      1.00000
    109     -23.7803      1.00000
    110     -23.4608      1.00000
    111     -23.2629      1.00000
    112     -23.1940      1.00000
    113     -23.1484      1.00000
    114     -23.1292      1.00000
    115     -23.0714      1.00000
    116     -23.0246      1.00000
    117     -22.9923      1.00000
    118     -22.9614      1.00000
    119     -22.8413      1.00000
    120     -22.8035      1.00000
    121     -22.7673      1.00000
    122     -22.6774      1.00000
    123     -22.5390      1.00000
    124     -22.4194      1.00000
    125     -22.3268      1.00000
    126     -22.2580      1.00000
    127     -22.2287      1.00000
    128     -22.1725      1.00000
    129     -22.1193      1.00000
    130     -22.1101      1.00000
    131     -22.1081      1.00000
    132     -22.0879      1.00000
    133     -22.0375      1.00000
    134     -22.0089      1.00000
    135     -21.9702      1.00000
    136     -21.9390      1.00000
    137     -21.9008      1.00000
    138     -21.7936      1.00000
    139     -21.7529      1.00000
    140     -21.7344      1.00000
    141     -21.5307      1.00000
    142     -21.3380      1.00000
    143     -21.1591      1.00000
    144     -20.8548      1.00000
    145     -20.8059      1.00000
    146     -20.7455      1.00000
    147     -20.6727      1.00000
    148     -20.6102      1.00000
    149     -20.3892      1.00000
    150     -20.3472      1.00000
    151     -19.9672      1.00000
    152     -19.9025      1.00000
    153     -19.8830      1.00000
    154     -19.7980      1.00000
    155     -19.5509      1.00000
    156     -19.3155      1.00000
    157     -19.2971      1.00000
    158     -19.1252      1.00000
    159     -18.9807      1.00000
    160     -18.8848      1.00000
    161     -18.8242      1.00000
    162     -18.7906      1.00000
    163     -18.5855      1.00000
    164     -18.4082      1.00000
    165     -15.1571      1.00000
    166     -14.3549      1.00000
    167     -14.1138      1.00000
    168     -13.9124      1.00000
    169     -13.4007      1.00000
    170     -12.9247      1.00000
    171     -12.8039      1.00000
    172     -12.6333      1.00000
    173     -12.4434      1.00000
    174     -12.3163      1.00000
    175     -12.1195      1.00000
    176     -11.9741      1.00000
    177     -11.6385      1.00000
    178     -11.6300      1.00000
    179     -11.4708      1.00000
    180     -11.3535      1.00000
    181     -10.9938      1.00000
    182     -10.8202      1.00000
    183     -10.7117      1.00000
    184     -10.6634      1.00000
    185     -10.4890      1.00000
    186     -10.4193      1.00000
    187     -10.3485      1.00000
    188     -10.2502      1.00000
    189     -10.1307      1.00000
    190     -10.0939      1.00000
    191     -10.0065      1.00000
    192      -9.8699      1.00000
    193      -9.7821      1.00000
    194      -9.6718      1.00000
    195      -9.5852      1.00000
    196      -9.4985      1.00000
    197      -9.3931      1.00000
    198      -9.3327      1.00000
    199      -9.2708      1.00000
    200      -9.1312      1.00000
    201      -9.0418      1.00000
    202      -9.0063      1.00000
    203      -8.9941      1.00000
    204      -8.9196      1.00000
    205      -8.9107      1.00000
    206      -8.8793      1.00000
    207      -8.8454      1.00000
    208      -8.7903      1.00000
    209      -8.6910      1.00000
    210      -8.6355      1.00000
    211      -8.5618      1.00000
    212      -8.5437      1.00000
    213      -8.5147      1.00000
    214      -8.3726      1.00000
    215      -8.3568      1.00000
    216      -8.3027      1.00000
    217      -8.1080      1.00000
    218      -8.0489      1.00000
    219      -7.9541      1.00000
    220      -7.8727      1.00000
    221      -7.8459      1.00000
    222      -7.7659      1.00000
    223      -7.7171      1.00000
    224      -7.6846      1.00000
    225      -7.6593      1.00000
    226      -7.5941      1.00000
    227      -7.5597      1.00000
    228      -7.5183      1.00000
    229      -7.4557      1.00000
    230      -7.4167      1.00000
    231      -7.4107      1.00000
    232      -7.3432      1.00000
    233      -7.3314      1.00000
    234      -7.2828      1.00000
    235      -7.1755      1.00000
    236      -7.0952      1.00000
    237      -7.0009      1.00000
    238      -6.8762      1.00000
    239      -6.8551      1.00000
    240      -6.8169      1.00000
    241      -6.7366      1.00000
    242      -6.6970      1.00000
    243      -6.6331      1.00000
    244      -6.5878      1.00000
    245      -6.5389      1.00000
    246      -6.5050      1.00000
    247      -6.4720      1.00000
    248      -6.4035      1.00000
    249      -6.3826      1.00000
    250      -6.3601      1.00000
    251      -6.2812      1.00000
    252      -6.2514      1.00000
    253      -6.2322      1.00000
    254      -6.1948      1.00000
    255      -6.1558      1.00000
    256      -6.1338      1.00000
    257      -6.1019      1.00000
    258      -6.0759      1.00000
    259      -6.0238      1.00000
    260      -6.0038      1.00000
    261      -5.9899      1.00000
    262      -5.9668      1.00000
    263      -5.9391      1.00000
    264      -5.9242      1.00000
    265      -5.8865      1.00000
    266      -5.8633      1.00000
    267      -5.8439      1.00000
    268      -5.8307      1.00000
    269      -5.7908      1.00000
    270      -5.7714      1.00000
    271      -5.7497      1.00000
    272      -5.7102      1.00000
    273      -5.6807      1.00000
    274      -5.6564      1.00000
    275      -5.6308      1.00000
    276      -5.6057      1.00000
    277      -5.5912      1.00000
    278      -5.5730      1.00000
    279      -5.5396      1.00000
    280      -5.5106      1.00000
    281      -5.4787      1.00000
    282      -5.4490      1.00000
    283      -5.4352      1.00000
    284      -5.4157      1.00000
    285      -5.3834      1.00000
    286      -5.3679      1.00000
    287      -5.3569      1.00000
    288      -5.3390      1.00000
    289      -5.3262      1.00000
    290      -5.2809      1.00000
    291      -5.2706      1.00000
    292      -5.2357      1.00000
    293      -5.1766      1.00000
    294      -5.1378      1.00000
    295      -5.1252      1.00000
    296      -5.0896      1.00000
    297      -5.0440      1.00000
    298      -4.9925      1.00000
    299      -4.9782      1.00000
    300      -4.9199      1.00000
    301      -4.8565      1.00000
    302      -4.8385      1.00000
    303      -4.8060      1.00000
    304      -4.7154      1.00000
    305      -4.7034      1.00000
    306      -4.6572      1.00000
    307      -4.6313      1.00000
    308      -4.5382      1.00000
    309      -4.5164      1.00000
    310      -4.5003      1.00000
    311      -4.4464      1.00000
    312      -4.4234      1.00000
    313      -4.3817      1.00000
    314      -4.3680      1.00000
    315      -4.3463      1.00000
    316      -4.3036      1.00000
    317      -4.2859      1.00000
    318      -4.2571      1.00000
    319      -4.2418      1.00000
    320      -4.1814      1.00000
    321      -4.1547      1.00000
    322      -4.1183      1.00000
    323      -4.0844      1.00000
    324      -4.0611      1.00000
    325      -4.0392      1.00000
    326      -3.9705      1.00000
    327      -3.9326      1.00000
    328      -3.9247      1.00000
    329      -3.8922      1.00000
    330      -3.8796      1.00000
    331      -3.8577      1.00000
    332      -3.8305      1.00000
    333      -3.8280      1.00000
    334      -3.8086      1.00000
    335      -3.7616      1.00000
    336      -3.7367      1.00000
    337      -3.7060      1.00000
    338      -3.6956      1.00000
    339      -3.6476      1.00000
    340      -3.6318      1.00000
    341      -3.6026      1.00000
    342      -3.5765      1.00000
    343      -3.5064      1.00000
    344      -3.4803      1.00000
    345      -3.4178      1.00000
    346      -3.3524      1.00000
    347      -3.3348      1.00000
    348      -3.2905      1.00000
    349      -3.2364      1.00000
    350      -3.1567      1.00000
    351      -3.1530      1.00000
    352      -3.0869      1.00000
    353      -3.0802      1.00000
    354      -2.9979      1.00000
    355      -2.9255      1.00000
    356      -2.9122      1.00000
    357      -2.8680      1.00000
    358      -2.8050      1.00000
    359      -2.7833      1.00000
    360      -2.7651      1.00000
    361      -2.7203      1.00000
    362      -2.6839      1.00000
    363      -2.5662      1.00000
    364      -2.4985      1.00000
    365      -2.4772      1.00000
    366      -2.4328      1.00000
    367      -2.3754      1.00000
    368      -2.3401      1.00000
    369      -2.3105      1.00000
    370      -2.2220      1.00000
    371      -2.1461      1.00000
    372      -1.8738      1.00000
    373      -1.8156      1.00000
    374      -1.7857      1.00000
    375      -1.6562      1.00000
    376      -1.6325      1.00000
    377      -1.4876      1.00000
    378      -1.4432      1.00000
    379      -1.3045      1.00000
    380      -1.0373      1.00000
    381      -0.7890      1.00000
    382      -0.7643      1.00000
    383      -0.7344      1.00000
    384      -0.7292      1.00000
    385      -0.7165      1.00000
    386      -0.4477      1.00000
    387       3.1405      0.00000
    388       3.7223      0.00000
    389       3.8372      0.00000
    390       3.9325      0.00000
    391       4.3075      0.00000
    392       4.5344      0.00000
    393       4.6320      0.00000
    394       4.7803      0.00000
    395       4.8455      0.00000
    396       4.9047      0.00000
    397       4.9460      0.00000
    398       5.0485      0.00000
    399       5.1941      0.00000
    400       5.2347      0.00000
    401       5.4557      0.00000
    402       5.4923      0.00000
    403       5.4977      0.00000
    404       5.5587      0.00000
    405       5.6663      0.00000
    406       5.7140      0.00000
    407       5.7579      0.00000
    408       5.7735      0.00000
    409       5.9127      0.00000
    410       5.9634      0.00000
    411       5.9646      0.00000
    412       6.0098      0.00000
    413       6.0415      0.00000
    414       6.0975      0.00000
    415       6.1234      0.00000
    416       6.1938      0.00000
    417       6.2119      0.00000
    418       6.2785      0.00000
    419       6.3198      0.00000
    420       6.3756      0.00000
    421       6.4099      0.00000
    422       6.4632      0.00000
    423       6.5032      0.00000
    424       6.5360      0.00000
    425       6.5865      0.00000
    426       6.6171      0.00000
    427       6.6862      0.00000
    428       6.7056      0.00000
    429       6.7783      0.00000
    430       6.8305      0.00000
    431       6.8900      0.00000
    432       6.9361      0.00000
    433       6.9510      0.00000
    434       6.9897      0.00000
    435       6.9956      0.00000
    436       7.0863      0.00000
    437       7.1015      0.00000
    438       7.1559      0.00000
    439       7.1920      0.00000
    440       7.2479      0.00000
    441       7.2722      0.00000
    442       7.2879      0.00000
    443       7.3437      0.00000
    444       7.3691      0.00000
    445       7.3917      0.00000
    446       7.4329      0.00000
    447       7.4363      0.00000
    448       7.4721      0.00000
    449       7.4908      0.00000
    450       7.5246      0.00000
    451       7.5457      0.00000
    452       7.5764      0.00000
    453       7.5837      0.00000
    454       7.6218      0.00000
    455       7.6624      0.00000
    456       7.7030      0.00000
    457       7.7502      0.00000
    458       7.7656      0.00000
    459       7.7790      0.00000
    460       7.8051      0.00000
    461       7.8311      0.00000
    462       7.8696      0.00000
    463       7.8947      0.00000
    464       7.9255      0.00000
    465       7.9478      0.00000
    466       7.9929      0.00000
    467       8.0110      0.00000
    468       8.0302      0.00000
    469       8.0952      0.00000
    470       8.1261      0.00000
    471       8.1533      0.00000
    472       8.1626      0.00000
    473       8.2123      0.00000
    474       8.2257      0.00000
    475       8.2368      0.00000
    476       8.2814      0.00000
    477       8.3080      0.00000
    478       8.3413      0.00000
    479       8.3647      0.00000
    480       8.3989      0.00000
    481       8.4229      0.00000
    482       8.4405      0.00000
    483       8.4828      0.00000
    484       8.5393      0.00000
    485       8.5871      0.00000
    486       8.6214      0.00000
    487       8.6367      0.00000
    488       8.6845      0.00000
    489       8.7034      0.00000
    490       8.7378      0.00000
    491       8.7536      0.00000
    492       8.7663      0.00000
    493       8.7994      0.00000
    494       8.8712      0.00000
    495       8.8945      0.00000
    496       8.9077      0.00000
    497       8.9506      0.00000
    498       8.9988      0.00000
    499       9.0106      0.00000
    500       9.0896      0.00000
    501       9.0996      0.00000
    502       9.1270      0.00000
    503       9.1458      0.00000
    504       9.1841      0.00000
    505       9.2095      0.00000
    506       9.2444      0.00000
    507       9.2661      0.00000
    508       9.2903      0.00000
    509       9.3501      0.00000
    510       9.4383      0.00000
    511       9.4612      0.00000
    512       9.4672      0.00000
    513       9.4855      0.00000
    514       9.5043      0.00000
    515       9.5189      0.00000
    516       9.6024      0.00000
    517       9.6294      0.00000
    518       9.6681      0.00000
    519       9.7436      0.00000
    520       9.7792      0.00000
 Fermi energy:        -0.0951602297

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1960      1.00000
      2    -141.1516      1.00000
      3    -140.8523      1.00000
      4    -138.0213      1.00000
      5    -137.7521      1.00000
      6    -136.6937      1.00000
      7    -136.5577      1.00000
      8    -136.1996      1.00000
      9    -114.0935      1.00000
     10    -107.1675      1.00000
     11    -106.6029      1.00000
     12    -106.3370      1.00000
     13    -106.3313      1.00000
     14    -106.2581      1.00000
     15    -106.2176      1.00000
     16    -106.1853      1.00000
     17    -106.0571      1.00000
     18    -106.0277      1.00000
     19    -105.6680      1.00000
     20    -105.1275      1.00000
     21    -104.7837      1.00000
     22    -104.7484      1.00000
     23    -104.5213      1.00000
     24     -95.4406      1.00000
     25     -95.4121      1.00000
     26     -95.3974      1.00000
     27     -95.3913      1.00000
     28     -95.3758      1.00000
     29     -95.3442      1.00000
     30     -95.1026      1.00000
     31     -95.0648      1.00000
     32     -95.0496      1.00000
     33     -92.3142      1.00000
     34     -92.2040      1.00000
     35     -92.1903      1.00000
     36     -92.0462      1.00000
     37     -91.9348      1.00000
     38     -91.9168      1.00000
     39     -90.9194      1.00000
     40     -90.9098      1.00000
     41     -90.8954      1.00000
     42     -90.8040      1.00000
     43     -90.7713      1.00000
     44     -90.7424      1.00000
     45     -90.4260      1.00000
     46     -90.4151      1.00000
     47     -90.4034      1.00000
     48     -70.0107      1.00000
     49     -70.0036      1.00000
     50     -69.9889      1.00000
     51     -66.9377      1.00000
     52     -66.8891      1.00000
     53     -66.8603      1.00000
     54     -66.3557      1.00000
     55     -66.3413      1.00000
     56     -66.2953      1.00000
     57     -66.1052      1.00000
     58     -66.0935      1.00000
     59     -66.0782      1.00000
     60     -66.0578      1.00000
     61     -66.0211      1.00000
     62     -66.0199      1.00000
     63     -66.0119      1.00000
     64     -65.9976      1.00000
     65     -65.9698      1.00000
     66     -65.9597      1.00000
     67     -65.9494      1.00000
     68     -65.9420      1.00000
     69     -65.9353      1.00000
     70     -65.9086      1.00000
     71     -65.8552      1.00000
     72     -65.8377      1.00000
     73     -65.7943      1.00000
     74     -65.7819      1.00000
     75     -65.7718      1.00000
     76     -65.7367      1.00000
     77     -65.6987      1.00000
     78     -65.4207      1.00000
     79     -65.3968      1.00000
     80     -65.3722      1.00000
     81     -64.9081      1.00000
     82     -64.8659      1.00000
     83     -64.7927      1.00000
     84     -64.5630      1.00000
     85     -64.5276      1.00000
     86     -64.5105      1.00000
     87     -64.4791      1.00000
     88     -64.4626      1.00000
     89     -64.4189      1.00000
     90     -64.2876      1.00000
     91     -64.2564      1.00000
     92     -64.2043      1.00000
     93     -26.6609      1.00000
     94     -25.8813      1.00000
     95     -25.8543      1.00000
     96     -25.3540      1.00000
     97     -25.1173      1.00000
     98     -25.0557      1.00000
     99     -25.0151      1.00000
    100     -24.8219      1.00000
    101     -24.7376      1.00000
    102     -24.7266      1.00000
    103     -24.5766      1.00000
    104     -24.5675      1.00000
    105     -24.4282      1.00000
    106     -24.1679      1.00000
    107     -23.9776      1.00000
    108     -23.8866      1.00000
    109     -23.7727      1.00000
    110     -23.4527      1.00000
    111     -23.2557      1.00000
    112     -23.1934      1.00000
    113     -23.1477      1.00000
    114     -23.1286      1.00000
    115     -23.0684      1.00000
    116     -23.0216      1.00000
    117     -22.9922      1.00000
    118     -22.9612      1.00000
    119     -22.8398      1.00000
    120     -22.8021      1.00000
    121     -22.7666      1.00000
    122     -22.6773      1.00000
    123     -22.5306      1.00000
    124     -22.4166      1.00000
    125     -22.3268      1.00000
    126     -22.2570      1.00000
    127     -22.2284      1.00000
    128     -22.1719      1.00000
    129     -22.1190      1.00000
    130     -22.1092      1.00000
    131     -22.1076      1.00000
    132     -22.0879      1.00000
    133     -22.0374      1.00000
    134     -22.0089      1.00000
    135     -21.9702      1.00000
    136     -21.9389      1.00000
    137     -21.9006      1.00000
    138     -21.7936      1.00000
    139     -21.7529      1.00000
    140     -21.7344      1.00000
    141     -21.5210      1.00000
    142     -21.3368      1.00000
    143     -21.1586      1.00000
    144     -20.8548      1.00000
    145     -20.8059      1.00000
    146     -20.7455      1.00000
    147     -20.6727      1.00000
    148     -20.6102      1.00000
    149     -20.3891      1.00000
    150     -20.3472      1.00000
    151     -19.9671      1.00000
    152     -19.9026      1.00000
    153     -19.8829      1.00000
    154     -19.7980      1.00000
    155     -19.5509      1.00000
    156     -19.3154      1.00000
    157     -19.2971      1.00000
    158     -19.1251      1.00000
    159     -18.9807      1.00000
    160     -18.8848      1.00000
    161     -18.8242      1.00000
    162     -18.7906      1.00000
    163     -18.5855      1.00000
    164     -18.4082      1.00000
    165     -15.1529      1.00000
    166     -14.3549      1.00000
    167     -14.1097      1.00000
    168     -13.9078      1.00000
    169     -13.3980      1.00000
    170     -12.9203      1.00000
    171     -12.8038      1.00000
    172     -12.6312      1.00000
    173     -12.4411      1.00000
    174     -12.3154      1.00000
    175     -12.1192      1.00000
    176     -11.9711      1.00000
    177     -11.6307      1.00000
    178     -11.6236      1.00000
    179     -11.4695      1.00000
    180     -11.3505      1.00000
    181     -10.9884      1.00000
    182     -10.8183      1.00000
    183     -10.7097      1.00000
    184     -10.6588      1.00000
    185     -10.4874      1.00000
    186     -10.4179      1.00000
    187     -10.3472      1.00000
    188     -10.2477      1.00000
    189     -10.1295      1.00000
    190     -10.0929      1.00000
    191     -10.0056      1.00000
    192      -9.8681      1.00000
    193      -9.7805      1.00000
    194      -9.6708      1.00000
    195      -9.5837      1.00000
    196      -9.4979      1.00000
    197      -9.3913      1.00000
    198      -9.3313      1.00000
    199      -9.2693      1.00000
    200      -9.1288      1.00000
    201      -9.0402      1.00000
    202      -9.0039      1.00000
    203      -8.9925      1.00000
    204      -8.9169      1.00000
    205      -8.9095      1.00000
    206      -8.8769      1.00000
    207      -8.8425      1.00000
    208      -8.7894      1.00000
    209      -8.6903      1.00000
    210      -8.6327      1.00000
    211      -8.5604      1.00000
    212      -8.5431      1.00000
    213      -8.5125      1.00000
    214      -8.3690      1.00000
    215      -8.3545      1.00000
    216      -8.2981      1.00000
    217      -8.0976      1.00000
    218      -8.0427      1.00000
    219      -7.9530      1.00000
    220      -7.8711      1.00000
    221      -7.8441      1.00000
    222      -7.7483      1.00000
    223      -7.7104      1.00000
    224      -7.6796      1.00000
    225      -7.6541      1.00000
    226      -7.5896      1.00000
    227      -7.5563      1.00000
    228      -7.5155      1.00000
    229      -7.4504      1.00000
    230      -7.4120      1.00000
    231      -7.4062      1.00000
    232      -7.3425      1.00000
    233      -7.3295      1.00000
    234      -7.2822      1.00000
    235      -7.1667      1.00000
    236      -7.0928      1.00000
    237      -6.9967      1.00000
    238      -6.8733      1.00000
    239      -6.8539      1.00000
    240      -6.8124      1.00000
    241      -6.7335      1.00000
    242      -6.6942      1.00000
    243      -6.6316      1.00000
    244      -6.5849      1.00000
    245      -6.5366      1.00000
    246      -6.5031      1.00000
    247      -6.4695      1.00000
    248      -6.4018      1.00000
    249      -6.3763      1.00000
    250      -6.3582      1.00000
    251      -6.2798      1.00000
    252      -6.2478      1.00000
    253      -6.2308      1.00000
    254      -6.1944      1.00000
    255      -6.1512      1.00000
    256      -6.1318      1.00000
    257      -6.0986      1.00000
    258      -6.0720      1.00000
    259      -6.0226      1.00000
    260      -6.0011      1.00000
    261      -5.9870      1.00000
    262      -5.9648      1.00000
    263      -5.9348      1.00000
    264      -5.9194      1.00000
    265      -5.8683      1.00000
    266      -5.8592      1.00000
    267      -5.8428      1.00000
    268      -5.8268      1.00000
    269      -5.7874      1.00000
    270      -5.7706      1.00000
    271      -5.7479      1.00000
    272      -5.7051      1.00000
    273      -5.6782      1.00000
    274      -5.6538      1.00000
    275      -5.6182      1.00000
    276      -5.6048      1.00000
    277      -5.5872      1.00000
    278      -5.5719      1.00000
    279      -5.5384      1.00000
    280      -5.5091      1.00000
    281      -5.4768      1.00000
    282      -5.4480      1.00000
    283      -5.4341      1.00000
    284      -5.4134      1.00000
    285      -5.3818      1.00000
    286      -5.3660      1.00000
    287      -5.3557      1.00000
    288      -5.3373      1.00000
    289      -5.3251      1.00000
    290      -5.2791      1.00000
    291      -5.2683      1.00000
    292      -5.2348      1.00000
    293      -5.1743      1.00000
    294      -5.1366      1.00000
    295      -5.1204      1.00000
    296      -5.0840      1.00000
    297      -5.0404      1.00000
    298      -4.9920      1.00000
    299      -4.9750      1.00000
    300      -4.9173      1.00000
    301      -4.8529      1.00000
    302      -4.8379      1.00000
    303      -4.7992      1.00000
    304      -4.7108      1.00000
    305      -4.6981      1.00000
    306      -4.6560      1.00000
    307      -4.6287      1.00000
    308      -4.5374      1.00000
    309      -4.5147      1.00000
    310      -4.4978      1.00000
    311      -4.4452      1.00000
    312      -4.4213      1.00000
    313      -4.3802      1.00000
    314      -4.3670      1.00000
    315      -4.3452      1.00000
    316      -4.3023      1.00000
    317      -4.2848      1.00000
    318      -4.2569      1.00000
    319      -4.2411      1.00000
    320      -4.1806      1.00000
    321      -4.1517      1.00000
    322      -4.1177      1.00000
    323      -4.0822      1.00000
    324      -4.0602      1.00000
    325      -4.0387      1.00000
    326      -3.9700      1.00000
    327      -3.9324      1.00000
    328      -3.9234      1.00000
    329      -3.8918      1.00000
    330      -3.8791      1.00000
    331      -3.8570      1.00000
    332      -3.8300      1.00000
    333      -3.8275      1.00000
    334      -3.8083      1.00000
    335      -3.7612      1.00000
    336      -3.7362      1.00000
    337      -3.7057      1.00000
    338      -3.6954      1.00000
    339      -3.6458      1.00000
    340      -3.6314      1.00000
    341      -3.6025      1.00000
    342      -3.5763      1.00000
    343      -3.5061      1.00000
    344      -3.4797      1.00000
    345      -3.4175      1.00000
    346      -3.3509      1.00000
    347      -3.3341      1.00000
    348      -3.2891      1.00000
    349      -3.2346      1.00000
    350      -3.1559      1.00000
    351      -3.1501      1.00000
    352      -3.0858      1.00000
    353      -3.0798      1.00000
    354      -2.9972      1.00000
    355      -2.9253      1.00000
    356      -2.9120      1.00000
    357      -2.8679      1.00000
    358      -2.8048      1.00000
    359      -2.7831      1.00000
    360      -2.7649      1.00000
    361      -2.7202      1.00000
    362      -2.6838      1.00000
    363      -2.5661      1.00000
    364      -2.4985      1.00000
    365      -2.4771      1.00000
    366      -2.4326      1.00000
    367      -2.3754      1.00000
    368      -2.3401      1.00000
    369      -2.3104      1.00000
    370      -2.2219      1.00000
    371      -2.1461      1.00000
    372      -1.8737      1.00000
    373      -1.8155      1.00000
    374      -1.7855      1.00000
    375      -1.6562      1.00000
    376      -1.6325      1.00000
    377      -1.4876      1.00000
    378      -1.4432      1.00000
    379      -1.3045      1.00000
    380      -1.0373      1.00000
    381      -0.6135      1.00000
    382      -0.5914      1.00000
    383      -0.5642      1.00000
    384      -0.5451      1.00000
    385      -0.5388      1.00000
    386       0.9310      0.00000
    387       3.2291      0.00000
    388       4.0118      0.00000
    389       4.0987      0.00000
    390       4.2576      0.00000
    391       4.4474      0.00000
    392       4.6762      0.00000
    393       4.8447      0.00000
    394       4.8614      0.00000
    395       4.9443      0.00000
    396       5.0068      0.00000
    397       5.0612      0.00000
    398       5.1395      0.00000
    399       5.2278      0.00000
    400       5.2629      0.00000
    401       5.4758      0.00000
    402       5.5073      0.00000
    403       5.5210      0.00000
    404       5.5688      0.00000
    405       5.6895      0.00000
    406       5.7258      0.00000
    407       5.8077      0.00000
    408       5.8499      0.00000
    409       5.9461      0.00000
    410       5.9705      0.00000
    411       6.0006      0.00000
    412       6.0361      0.00000
    413       6.0904      0.00000
    414       6.1197      0.00000
    415       6.1363      0.00000
    416       6.2200      0.00000
    417       6.2322      0.00000
    418       6.2972      0.00000
    419       6.3519      0.00000
    420       6.3996      0.00000
    421       6.4321      0.00000
    422       6.4857      0.00000
    423       6.5120      0.00000
    424       6.5604      0.00000
    425       6.6255      0.00000
    426       6.6278      0.00000
    427       6.6994      0.00000
    428       6.7367      0.00000
    429       6.8067      0.00000
    430       6.8524      0.00000
    431       6.8991      0.00000
    432       6.9495      0.00000
    433       6.9634      0.00000
    434       6.9959      0.00000
    435       7.0015      0.00000
    436       7.0942      0.00000
    437       7.1221      0.00000
    438       7.1698      0.00000
    439       7.2084      0.00000
    440       7.2577      0.00000
    441       7.2971      0.00000
    442       7.2986      0.00000
    443       7.3492      0.00000
    444       7.3829      0.00000
    445       7.4026      0.00000
    446       7.4392      0.00000
    447       7.4459      0.00000
    448       7.4774      0.00000
    449       7.5011      0.00000
    450       7.5306      0.00000
    451       7.5558      0.00000
    452       7.5837      0.00000
    453       7.5936      0.00000
    454       7.6306      0.00000
    455       7.6719      0.00000
    456       7.7116      0.00000
    457       7.7606      0.00000
    458       7.7734      0.00000
    459       7.7864      0.00000
    460       7.8140      0.00000
    461       7.8370      0.00000
    462       7.8813      0.00000
    463       7.9028      0.00000
    464       7.9342      0.00000
    465       7.9577      0.00000
    466       8.0057      0.00000
    467       8.0273      0.00000
    468       8.0397      0.00000
    469       8.1025      0.00000
    470       8.1318      0.00000
    471       8.1616      0.00000
    472       8.1746      0.00000
    473       8.2249      0.00000
    474       8.2365      0.00000
    475       8.2496      0.00000
    476       8.2914      0.00000
    477       8.3192      0.00000
    478       8.3536      0.00000
    479       8.3725      0.00000
    480       8.4042      0.00000
    481       8.4353      0.00000
    482       8.4498      0.00000
    483       8.4894      0.00000
    484       8.5454      0.00000
    485       8.5960      0.00000
    486       8.6320      0.00000
    487       8.6619      0.00000
    488       8.6984      0.00000
    489       8.7095      0.00000
    490       8.7503      0.00000
    491       8.7675      0.00000
    492       8.7745      0.00000
    493       8.8096      0.00000
    494       8.8778      0.00000
    495       8.9056      0.00000
    496       8.9181      0.00000
    497       8.9616      0.00000
    498       9.0064      0.00000
    499       9.0161      0.00000
    500       9.1003      0.00000
    501       9.1082      0.00000
    502       9.1435      0.00000
    503       9.1589      0.00000
    504       9.1911      0.00000
    505       9.2135      0.00000
    506       9.2587      0.00000
    507       9.2764      0.00000
    508       9.3075      0.00000
    509       9.3618      0.00000
    510       9.4499      0.00000
    511       9.4710      0.00000
    512       9.4778      0.00000
    513       9.4966      0.00000
    514       9.5207      0.00000
    515       9.5286      0.00000
    516       9.6132      0.00000
    517       9.6446      0.00000
    518       9.6760      0.00000
    519       9.7679      0.00000
    520       9.7944      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
-80.075  16.044 -16.330  -0.002   0.001   0.021  -0.001  -0.000
 16.044   3.727  -6.565  -0.001   0.002  -0.001  -0.002   0.003
-16.330  -6.565  15.459   0.002  -0.004   0.002  -0.002   0.002
 -0.002  -0.001   0.002 -73.252   0.001   0.025 -63.869   0.001
  0.001   0.002  -0.004   0.001 -73.266  -0.011   0.001 -63.881
  0.021  -0.001   0.002   0.025  -0.011 -73.271   0.021  -0.009
 -0.001  -0.002  -0.002 -63.869   0.001   0.021 -55.743   0.000
 -0.000   0.003   0.002   0.001 -63.881  -0.009   0.000 -55.753
  0.017  -0.000   0.005   0.021  -0.009 -63.885   0.017  -0.007
  0.009   0.004  -0.022   8.643   0.002   0.016   5.068   0.002
 -0.015  -0.006   0.033   0.002   8.637  -0.010   0.002   5.062
 -0.001  -0.007   0.028   0.016  -0.010   8.635   0.014  -0.009
  0.027  -0.007   0.016   0.011   0.000   0.001   0.010   0.000
  0.001  -0.001   0.001  -0.005   0.002   0.000  -0.003   0.001
 -0.003   0.001  -0.001  -0.001  -0.004  -0.007  -0.001  -0.003
 -0.012   0.004  -0.009   0.000   0.012  -0.005   0.000   0.011
 -0.010   0.001  -0.002  -0.003  -0.000   0.012  -0.002  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002   0.000   0.001   0.009  -0.003   0.000   0.009  -0.004
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.012  -0.004   0.003   0.000  -0.004   0.006   0.000  -0.003
  0.009  -0.001   0.001   0.003  -0.002  -0.008   0.004  -0.001
  0.021  -0.004   0.005  -0.002  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.006  -0.001  -0.015   0.005
 -0.002   0.001   0.000  -0.004  -0.009  -0.003  -0.004  -0.009
 -0.013   0.001   0.000  -0.001  -0.006  -0.009  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.001  -0.005   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.001   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000   0.000  -0.005  -0.000  -0.000  -0.005
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.047 -16.369  -0.004   0.005   0.022  -0.003   0.004
 16.047   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.369  -6.465  15.996  -0.004   0.007   0.006  -0.004   0.005
 -0.004  -0.001  -0.004 -73.310   0.000   0.006 -63.924   0.000
  0.005   0.001   0.007   0.000 -73.319  -0.001   0.000 -63.932
  0.022  -0.001   0.006   0.006  -0.001 -73.321   0.006  -0.001
 -0.003  -0.001  -0.004 -63.924   0.000   0.006 -55.787   0.000
  0.004   0.001   0.005   0.000 -63.932  -0.001   0.000 -55.795
  0.019  -0.000   0.006   0.006  -0.001 -63.934   0.007  -0.002
  0.004   0.004  -0.005   8.528   0.002  -0.017   4.982   0.002
 -0.004  -0.005   0.005   0.002   8.532   0.009   0.002   4.986
  0.003  -0.007   0.013  -0.017   0.009   8.531  -0.018   0.009
  0.006   0.009  -0.014   0.013   0.001   0.001   0.011   0.001
  0.000  -0.001   0.000   0.000   0.001   0.001   0.000   0.001
 -0.002  -0.001   0.001  -0.001  -0.004  -0.005  -0.001  -0.004
 -0.001  -0.004   0.008   0.001   0.015  -0.004   0.001   0.013
 -0.006  -0.001   0.002  -0.002  -0.002   0.011  -0.002  -0.002
  0.007  -0.004  -0.013  -0.007  -0.001  -0.002  -0.005  -0.001
 -0.002   0.000   0.002   0.002  -0.002  -0.001   0.002  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.005
 -0.005   0.003   0.006  -0.001  -0.008   0.003  -0.001  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.011   0.008   0.003   0.000   0.001   0.001  -0.000
  0.003   0.002  -0.001   0.001  -0.000   0.000  -0.000   0.000
  0.001   0.002  -0.002  -0.000  -0.000  -0.002  -0.001  -0.000
  0.012   0.005  -0.003   0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.000   0.000   0.003  -0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000   0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.003  -0.001   0.002
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004   0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.052  -0.001  -0.066   0.102   0.070   0.071  -0.110  -0.076  -0.002   0.003   0.002  -0.040   0.008   0.005   0.014
  0.005  -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  -0.066   0.000   1.976  -0.007  -0.005   0.002   0.008   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.006
 -0.001   0.102  -0.000  -0.007   1.997  -0.000   0.008  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.062
 -0.000   0.070  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.016  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.020
 -0.000   0.071  -0.000   0.002   0.008   0.006   0.026  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.110   0.000   0.008  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001   0.000  -0.005   0.020  -0.029  -0.067
  0.000  -0.076  -0.000   0.006   0.000  -0.016  -0.007  -0.000   0.048   0.000   0.000  -0.001   0.034  -0.007   0.003  -0.021
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.040  -0.000   0.041   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.008  -0.000   0.051  -0.018   0.006  -0.055   0.020  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.027  -0.002  -0.016  -0.029   0.003   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.014   0.000   0.006   0.062   0.020  -0.007  -0.067  -0.021   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.016   0.027  -0.015   0.017  -0.029   0.000  -0.000   0.001   0.001  -0.002   0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -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  -0.002
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.001
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   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   0.001  -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   1.019  -0.001  -0.059   0.096   0.046   0.064  -0.104  -0.050  -0.002   0.003   0.001   0.057  -0.000  -0.006  -0.033
 -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  -0.059   0.000   0.000  -0.006  -0.006  -0.005   0.007   0.005  -0.001  -0.000  -0.000   0.007   0.029   0.006   0.003
 -0.000   0.096  -0.000  -0.006   0.009   0.006   0.007  -0.014  -0.005  -0.000  -0.000   0.000   0.004  -0.010   0.013   0.015
 -0.000   0.046   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.016
 -0.000   0.064  -0.000  -0.005   0.007   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.104   0.000   0.007  -0.014  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.016
  0.000  -0.050  -0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.017
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.057  -0.000   0.007   0.004  -0.011  -0.008  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.000  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.006   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.033   0.000   0.003   0.015   0.016  -0.003  -0.016  -0.017   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.008  -0.006   0.001  -0.008   0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -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
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0069: real time      0.0070
    FORNL :  cpu time      0.2946: real time      0.2963
    STRESS:  cpu time      2.5351: real time      2.5410
    FORCOR:  cpu time      0.3992: real time      0.4001
    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  1004.07628  1004.07628  1004.07628
  Ewald     321.80957 -2154.61586 -4211.16394  -693.61075   179.30578 -2089.15415
  Hartree 23228.38435 21073.66505 19339.27365  -713.62549   215.53675 -2065.10888
  E(xc)   -4579.41057 -4579.37144 -4578.31538    -0.52800     0.31764    -0.29672
  Local  -38941.20537-34309.90162-30523.05328  1413.01568  -398.83661  4156.22717
  n-local   441.55681   428.20652   416.12484     7.74397    -4.51326     2.55840
  augment  3753.05517  3753.51686  3755.36227    -1.22658     0.69384    -0.83605
  Kinetic 14771.61414 14784.40377 14797.34042   -11.72445     7.46909    -3.32902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11962    -0.02044    -0.35514     0.04439    -0.02677     0.06076
  in kB      -0.08406    -0.01437    -0.24959     0.03119    -0.01881     0.04270
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.75
      direct lattice vectors                 reciprocal lattice vectors
    13.705185952  0.195959262  0.071483285     0.072375408  0.041242695 -0.000004422
    -6.682317424 11.726558618 -0.129371307    -0.001213578  0.084593515  0.000775478
     0.073765356 -0.127939642 14.071821547    -0.000378816  0.000568214  0.071071157

  length of vectors
    13.706773212 13.497491623 14.072596474     0.083301618  0.084605773  0.071074438


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.886E+03 0.480E+03 -.637E+03   0.884E+03 -.478E+03 0.634E+03   0.164E+01 -.222E+01 0.332E+01
   -.436E+02 0.266E+03 0.234E+03   0.369E+02 -.265E+03 -.232E+03   0.674E+01 -.130E+01 -.193E+01
   -.544E+02 -.243E+03 -.186E+03   0.539E+02 0.255E+03 0.188E+03   0.582E+00 -.117E+02 -.186E+01
   -.123E+03 -.297E+03 0.259E+03   0.123E+03 0.302E+03 -.259E+03   -.533E+00 -.437E+01 -.659E+00
   0.243E+03 0.233E+03 -.138E+02   -.239E+03 -.236E+03 0.880E+01   -.369E+01 0.239E+01 0.502E+01
   -.373E+02 -.289E+03 -.232E+03   0.348E+02 0.289E+03 0.233E+03   0.245E+01 -.683E-01 -.148E+01
   -.281E+03 -.145E+03 0.212E+03   0.283E+03 0.146E+03 -.214E+03   -.233E+01 -.156E+01 0.181E+01
   -.167E+02 0.365E+03 0.284E+03   0.663E+01 -.357E+03 -.276E+03   0.101E+02 -.831E+01 -.850E+01
   -.354E+01 0.303E+03 0.192E+03   0.481E+01 -.301E+03 -.190E+03   -.127E+01 -.180E+01 -.159E+01
   -.146E+03 -.167E+03 0.137E+03   0.146E+03 0.160E+03 -.139E+03   0.617E+00 0.715E+01 0.195E+01
   0.282E+02 0.218E+03 0.127E+03   -.155E+02 -.220E+03 -.128E+03   -.126E+02 0.156E+01 0.615E+00
   -.219E+03 -.470E+02 -.246E+03   0.227E+03 0.399E+02 0.244E+03   -.771E+01 0.710E+01 0.201E+01
   0.303E+02 -.270E+03 -.164E+03   -.355E+02 0.267E+03 0.165E+03   0.510E+01 0.336E+01 -.695E+00
   0.230E+03 -.741E+02 0.265E+03   -.231E+03 0.755E+02 -.256E+03   0.131E+01 -.138E+01 -.818E+01
   -.243E+03 -.136E+03 0.185E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.334E+00 0.660E+01
   0.175E+02 0.273E+03 0.258E+03   -.135E+02 -.279E+03 -.259E+03   -.403E+01 0.578E+01 0.133E+01
   -.232E+02 0.740E+02 -.272E+03   0.223E+02 -.761E+02 0.278E+03   0.916E+00 0.213E+01 -.602E+01
   -.293E+03 0.130E+03 -.222E+03   0.292E+03 -.134E+03 0.214E+03   0.414E+00 0.386E+01 0.779E+01
   0.283E+03 -.598E+02 0.288E+03   -.282E+03 0.643E+02 -.276E+03   -.370E+00 -.454E+01 -.120E+02
   0.350E+03 -.139E+03 0.146E+03   -.339E+03 0.136E+03 -.154E+03   -.108E+02 0.265E+01 0.796E+01
   -.301E+02 -.322E+03 -.212E+03   0.193E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.226E+01
   0.150E+03 0.164E+03 -.166E+03   -.153E+03 -.156E+03 0.171E+03   0.278E+01 -.779E+01 -.490E+01
   -.314E+01 -.310E+03 -.280E+03   0.345E+01 0.308E+03 0.268E+03   -.298E+00 0.254E+01 0.121E+02
   0.131E+03 0.646E+02 -.855E+02   -.133E+03 -.630E+02 0.914E+02   0.197E+01 -.170E+01 -.620E+01
   0.888E+02 0.934E+02 -.733E+02   -.859E+02 -.979E+02 0.701E+02   -.294E+01 0.479E+01 0.337E+01
   -.511E+02 -.162E+03 -.283E+02   0.562E+02 0.164E+03 0.244E+02   -.529E+01 -.200E+01 0.403E+01
   0.834E+02 -.123E+03 0.114E+03   -.871E+02 0.126E+03 -.110E+03   0.392E+01 -.307E+01 -.420E+01
   0.888E+02 -.844E+02 0.104E+03   -.893E+02 0.847E+02 -.110E+03   0.545E+00 -.272E+00 0.626E+01
   -.354E+02 0.238E+01 -.138E+03   0.361E+02 -.120E+01 0.144E+03   -.689E+00 -.122E+01 -.646E+01
   -.935E+02 0.129E+03 -.106E+03   0.894E+02 -.128E+03 0.101E+03   0.430E+01 -.139E+01 0.571E+01
   -.636E+02 0.937E+02 -.118E+03   0.630E+02 -.943E+02 0.116E+03   0.704E+00 0.602E+00 0.159E+01
   0.984E+02 0.119E+03 0.130E+03   -.985E+02 -.119E+03 -.125E+03   0.131E+00 0.171E+00 -.524E+01
   -.103E+03 -.680E+02 0.995E+02   0.100E+03 0.724E+02 -.975E+02   0.321E+01 -.452E+01 -.207E+01
   -.928E+02 -.248E+02 0.586E+02   0.936E+02 0.218E+02 -.579E+02   -.928E+00 0.314E+01 -.738E+00
   0.144E+03 0.566E+01 -.982E+02   -.138E+03 -.108E+02 0.966E+02   -.615E+01 0.541E+01 0.167E+01
   0.527E+02 -.809E+02 0.938E+02   -.508E+02 0.808E+02 -.100E+03   -.204E+01 0.175E+00 0.651E+01
   0.830E+02 0.100E+03 -.592E+02   -.812E+02 -.955E+02 0.612E+02   -.187E+01 -.469E+01 -.209E+01
   -.141E+03 0.227E+03 -.147E+03   0.180E+03 -.225E+03 0.149E+03   -.391E+02 -.161E+01 -.251E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.977E+02   -.186E+02 0.162E+02 0.367E+01
   0.119E+03 -.115E+03 -.299E+03   -.101E+03 0.127E+03 0.322E+03   -.184E+02 -.119E+02 -.224E+02
   -.650E+02 -.245E+03 0.353E+03   0.804E+02 0.251E+03 -.379E+03   -.155E+02 -.582E+01 0.254E+02
   0.257E+03 -.345E+01 0.355E+03   -.265E+03 0.219E+02 -.379E+03   0.849E+01 -.185E+02 0.237E+02
   0.158E+02 -.880E+02 -.280E+03   0.741E+01 0.100E+03 0.302E+03   -.233E+02 -.125E+02 -.220E+02
   -.845E+02 -.131E+03 0.263E+03   0.106E+03 0.112E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.784E+02 -.164E+03 -.183E+03   -.487E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.461E+01
   0.249E+03 -.230E+03 0.159E+03   -.269E+03 0.247E+03 -.161E+03   0.200E+02 -.173E+02 0.124E+01
   0.175E+03 -.179E+03 0.124E+03   -.190E+03 0.200E+03 -.123E+03   0.142E+02 -.211E+02 -.172E+01
   -.210E+03 -.832E+02 -.961E+02   0.219E+03 0.688E+02 0.112E+03   -.921E+01 0.145E+02 -.159E+02
   -.712E+02 -.117E+03 0.310E+03   0.929E+02 0.103E+03 -.332E+03   -.217E+02 0.138E+02 0.221E+02
   0.866E+02 0.644E+02 -.334E+03   -.105E+03 -.456E+02 0.356E+03   0.185E+02 -.188E+02 -.228E+02
   -.454E+02 0.114E+03 0.281E+03   0.206E+02 -.127E+03 -.298E+03   0.248E+02 0.127E+02 0.177E+02
   0.784E+02 0.141E+03 -.371E+03   -.980E+02 -.130E+03 0.400E+03   0.197E+02 -.114E+02 -.293E+02
   -.637E+02 0.585E+02 0.140E+03   0.429E+02 -.619E+02 -.146E+03   0.208E+02 0.341E+01 0.571E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.115E+03 0.363E+03   0.173E+02 -.137E+02 -.235E+02
   0.109E+03 0.159E+03 0.438E+03   -.113E+03 -.168E+03 -.463E+03   0.420E+01 0.905E+01 0.250E+02
   -.146E+03 -.721E+02 -.232E+03   0.143E+03 0.705E+02 0.254E+03   0.289E+01 0.163E+01 -.218E+02
   -.602E+02 -.155E+03 -.147E+03   0.559E+02 0.158E+03 0.158E+03   0.440E+01 -.292E+01 -.112E+02
   0.344E+03 0.978E+02 0.159E+03   -.368E+03 -.127E+03 -.163E+03   0.233E+02 0.294E+02 0.409E+01
   -.739E+02 0.477E+03 0.379E+02   0.907E+02 -.505E+03 -.320E+02   -.169E+02 0.276E+02 -.594E+01
   -.342E+03 -.300E+03 0.714E+02   0.351E+03 0.321E+03 -.590E+02   -.928E+01 -.215E+02 -.125E+02
   0.343E+03 0.638E+02 0.124E+03   -.369E+03 -.881E+02 -.122E+03   0.255E+02 0.244E+02 -.165E+01
   -.168E+03 0.220E+03 0.168E+02   0.203E+03 -.234E+03 -.154E+02   -.351E+02 0.143E+02 -.137E+01
   0.389E+03 -.131E+03 -.843E+02   -.414E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.241E+02
   -.696E+02 0.405E+03 -.810E+02   0.917E+02 -.425E+03 0.987E+02   -.222E+02 0.197E+02 -.177E+02
   0.723E+02 -.405E+03 0.670E+02   -.958E+02 0.419E+03 -.885E+02   0.237E+02 -.138E+02 0.216E+02
   -.295E+03 0.135E+03 -.680E+02   0.322E+03 -.124E+03 0.538E+02   -.270E+02 -.106E+02 0.143E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.529E+02   0.351E+02 -.146E+02 0.488E+01
   0.622E+02 -.368E+03 0.603E+02   -.880E+02 0.386E+03 -.776E+02   0.258E+02 -.182E+02 0.173E+02
   -.345E+03 -.307E+03 -.245E+03   0.360E+03 0.326E+03 0.261E+03   -.148E+02 -.185E+02 -.161E+02
   -.376E+03 0.254E+02 -.430E+02   0.403E+03 -.566E+01 0.338E+02   -.276E+02 -.198E+02 0.917E+01
   0.366E+03 0.288E+03 0.291E+02   -.370E+03 -.316E+03 -.371E+02   0.429E+01 0.282E+02 0.807E+01
   0.827E+02 0.187E+03 0.137E+03   -.834E+02 -.192E+03 -.147E+03   0.779E+00 0.479E+01 0.102E+02
   0.450E+02 0.211E+03 0.136E+03   -.668E+02 -.204E+03 -.131E+03   0.218E+02 -.714E+01 -.471E+01
   -.950E+02 -.254E+03 -.251E+03   0.105E+03 0.263E+03 0.259E+03   -.976E+01 -.918E+01 -.833E+01
   -.760E+02 -.334E+03 -.380E+03   0.780E+02 0.349E+03 0.398E+03   -.199E+01 -.157E+02 -.186E+02
   0.202E+03 0.170E+03 -.309E+03   -.231E+03 -.153E+03 0.330E+03   0.284E+02 -.170E+02 -.210E+02
   -.970E+02 0.194E+03 0.378E+03   0.850E+02 -.204E+03 -.408E+03   0.120E+02 0.973E+01 0.301E+02
   -.669E+02 -.265E+03 0.410E+03   0.763E+02 0.264E+03 -.441E+03   -.945E+01 0.340E+00 0.310E+02
   0.652E+02 0.311E+03 -.310E+03   -.739E+02 -.314E+03 0.342E+03   0.874E+01 0.234E+01 -.315E+02
   0.506E+02 0.367E+03 0.263E+03   -.516E+02 -.386E+03 -.275E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.978E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.150E+02 0.102E+02 -.309E+02
   -.927E+02 -.852E+02 0.327E+03   0.108E+03 0.632E+02 -.352E+03   -.155E+02 0.220E+02 0.248E+02
   -.350E+03 -.842E+02 0.433E+03   0.368E+03 0.851E+02 -.456E+03   -.183E+02 -.872E+00 0.234E+02
   -.231E+02 -.224E+03 -.330E+03   0.479E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.292E+02
   0.864E+02 0.324E+03 0.431E+03   -.939E+02 -.339E+03 -.454E+03   0.755E+01 0.150E+02 0.228E+02
   0.160E+03 -.465E+02 0.321E+03   -.150E+03 0.690E+02 -.338E+03   -.100E+02 -.226E+02 0.171E+02
   -.359E+02 -.672E+02 -.412E+03   0.257E+02 0.476E+02 0.434E+03   0.103E+02 0.196E+02 -.220E+02
   0.246E+03 -.695E+02 0.257E+03   -.244E+03 0.960E+02 -.268E+03   -.205E+01 -.266E+02 0.112E+02
   0.561E+02 0.457E+02 0.311E+03   -.366E+02 -.264E+02 -.324E+03   -.195E+02 -.193E+02 0.132E+02
   -.851E+02 -.412E+02 -.337E+03   0.693E+02 0.224E+02 0.355E+03   0.159E+02 0.188E+02 -.183E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.127E+03 0.296E+03   0.918E+00 0.266E+02 -.151E+02
   0.333E+03 -.356E+03 0.127E+03   -.354E+03 0.373E+03 -.135E+03   0.210E+02 -.166E+02 0.819E+01
   0.197E+03 -.409E+03 0.718E+02   -.205E+03 0.431E+03 -.749E+02   0.790E+01 -.218E+02 0.308E+01
   0.803E+02 0.205E+03 -.177E+03   -.755E+02 -.209E+03 0.172E+03   -.486E+01 0.376E+01 0.471E+01
   -.128E+03 -.110E+03 -.192E+03   0.129E+03 0.111E+03 0.188E+03   -.132E+01 -.941E+00 0.392E+01
   0.106E+03 0.167E+03 -.538E+02   -.110E+03 -.161E+03 0.271E+02   0.375E+01 -.562E+01 0.268E+02
   0.292E+03 0.220E+03 -.107E+03   -.314E+03 -.234E+03 0.846E+02   0.213E+02 0.147E+02 0.223E+02
   -.302E+03 -.341E+02 -.677E+02   0.319E+03 0.423E+02 0.431E+02   -.173E+02 -.826E+01 0.246E+02
   -.336E+03 -.349E+02 -.324E+02   0.352E+03 0.480E+02 0.325E+01   -.157E+02 -.131E+02 0.292E+02
   0.129E+03 -.314E+03 -.279E+02   -.136E+03 0.330E+03 0.968E+00   0.736E+01 -.164E+02 0.270E+02
   0.318E+03 0.229E+02 0.401E+02   -.335E+03 -.345E+02 -.117E+02   0.171E+02 0.116E+02 -.285E+02
   0.571E+02 0.243E+03 0.603E+02   -.553E+02 -.254E+03 -.319E+02   -.177E+01 0.107E+02 -.284E+02
   0.292E+03 0.434E+02 0.215E+03   -.305E+03 -.511E+02 -.212E+03   0.132E+02 0.768E+01 -.292E+01
   0.292E+03 0.287E+02 0.748E+01   -.321E+03 -.381E+02 -.125E+02   0.298E+02 0.942E+01 0.506E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.769E+01
   -.181E+03 0.472E+03 -.528E+02   0.188E+03 -.495E+03 0.587E+02   -.708E+01 0.235E+02 -.586E+01
   -.189E+03 -.210E+03 0.805E+02   0.201E+03 0.212E+03 -.553E+02   -.122E+02 -.205E+01 -.252E+02
   -.245E+03 -.249E+03 0.606E+02   0.265E+03 0.263E+03 -.394E+02   -.199E+02 -.141E+02 -.213E+02
   0.285E+02 -.338E+02 -.906E+02   -.382E+02 0.237E+02 0.940E+02   0.969E+01 0.101E+02 -.335E+01
 -----------------------------------------------------------------------------------------------
   -.103E+02 0.259E+01 0.827E+01   -.148E-11 -.249E-13 0.227E-12   0.105E+02 -.256E+01 -.825E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62320      4.78355      9.62747         0.024531     -0.050060      0.038450
     -1.38541      5.16188      7.63696         0.010272     -0.018654     -0.006784
     12.10557      2.86866      1.46714        -0.005962     -0.032452     -0.001040
      3.09251      7.77710      7.84300        -0.013149      0.009124     -0.023953
      3.96884      3.91241      6.22026        -0.000099     -0.010931      0.003250
     -1.28084     10.43324     10.78824        -0.044200     -0.003973      0.030409
      8.39672      6.68006      3.11043        -0.008417     -0.005915      0.000296
      8.32973      1.44260      3.12356        -0.005090     -0.051782     -0.049659
      8.59735      9.02376     12.71188         0.005222     -0.009658      0.001909
     -3.77767     11.45954     12.60302        -0.026742      0.045267     -0.011287
      5.53282      8.83999     12.51109        -0.002119     -0.010758     -0.009705
      8.48241      9.24533      1.66004         0.025522      0.008376      0.017712
      1.60274      2.80567      1.54613        -0.026202     -0.043895     -0.004119
     -1.38912      2.60940     12.49337        -0.003872     -0.003294     -0.004087
      9.81248      4.13577      3.22621         0.009272      0.035598      0.061509
      5.35479      1.36431      2.98045        -0.002086      0.030603     -0.010339
      1.62379      5.09349     10.94353         0.021328      0.013218      0.029887
      8.56701      1.24036      6.15631        -0.012443     -0.007940      0.051075
     -1.35103     10.52331      7.72629         0.003396     -0.028344     -0.035909
      5.43868      6.78948      3.14826        -0.006281     -0.013609      0.002793
      1.74654     10.58500     10.91262        -0.003532     -0.023545     -0.037526
     -2.71051      7.83094     10.71002        -0.017516     -0.002470     -0.032012
      8.48775      6.49580      6.30225         0.010560      0.001642      0.002809
     -1.44853      5.05338     10.80358        -0.015846     -0.007194      0.007900
      5.48704      1.38002      6.22598         0.015373      0.041393     -0.008624
      5.48980      6.60991      6.37225        -0.002306      0.007322     -0.028274
     -2.89530      7.75366      7.55691         0.024453     -0.005547     -0.012213
      3.80507      4.07270      3.08757        -0.001913      0.014237      0.020444
      3.11738      7.80934     11.01657        -0.007539      0.012693      0.028317
     10.06939      4.00547      6.37580         0.006825     -0.010742      0.017098
      2.93695      0.09745      1.80119         0.020381     -0.021553      0.005477
      1.60722      5.15226      7.69002        -0.003431     -0.025089     -0.003591
      1.78321     10.42258      7.70195         0.029470      0.012509     -0.002044
      1.85795      2.59043     12.54221        -0.016586     -0.001032      0.000421
      5.24866      9.27097      1.49755        -0.005275     -0.000650     -0.012978
      4.21629     11.69683     12.28168        -0.010877      0.004539     -0.007005
     10.72442      0.25466      1.36439        -0.025311      0.021463      0.010548
     11.96421      1.11688      1.42294         0.006471      0.006989     -0.002559
     -1.29532      8.80204     10.60815         0.002369     -0.012246      0.011937
     -0.03959      5.29431     11.32512        -0.012118      0.013160      0.047640
     -1.86169      6.60351      7.09566         0.008803     -0.001754      0.011992
      2.08051      6.58136      7.31221         0.016159      0.004625     -0.001401
      6.91129      1.62342      6.70886        -0.000136     -0.010686     -0.000035
      5.03327     10.46296     12.02362        -0.002783     -0.001946     -0.023080
      6.68355      9.66452      1.63457        -0.001855      0.008309      0.002027
     -5.16800     10.45377     12.60769        -0.015318     -0.005947     -0.004087
      8.48959      3.01592      3.24341        -0.002985      0.019804      0.001656
      4.95414      5.14876      6.59039         0.010072     -0.007441      0.013179
      4.71417      2.98197      2.56537        -0.001434      0.004938     -0.000317
      2.35058      9.01748     11.48061         0.013143     -0.007877     -0.024651
      0.34541     10.17355      7.31521        -0.026572     -0.001907     -0.018649
      9.15351      5.02754      7.05560         0.001080      0.006360     -0.004949
      0.33410      2.54222     12.39880         0.003499     -0.005116     -0.010910
      2.12042      1.31985      2.25526         0.016611     -0.033540      0.003746
      6.92636      6.50259      2.42281        -0.006576     -0.006666      0.013049
     11.17611      3.27808      2.65548         0.011766      0.013173     -0.017233
     -2.40485     10.90902     11.79492         0.057092     -0.027321     -0.051727
     -1.93893      3.67691     11.19826        -0.015598     -0.011949      0.004705
     -2.22680      3.92013      7.05155         0.000744     -0.014172      0.002984
      4.56406      7.50596      7.25182         0.012431     -0.009153      0.011931
      4.88790      0.09588      6.73860        -0.005364     -0.022809      0.009856
      4.55247      7.79850     11.46573        -0.015616     -0.020144     -0.021042
      4.73504      8.28677      2.53268        -0.001707      0.008562     -0.022474
      4.25055      0.10039      2.60038        -0.024274      0.008534     -0.000280
     -4.13387      7.59268      6.69555         0.003232      0.011015     -0.007284
      2.37960      3.73190     11.63531        -0.010414      0.011614     -0.010378
      2.40168      4.02357      2.54348        -0.011540      0.001134     -0.015922
      2.92558     11.74455     11.50394        -0.010863      0.003379     -0.001125
      8.82143      8.21816      2.98458        -0.024435      0.025269     -0.004515
      2.40731     11.60569      7.00673         0.004656     -0.000427      0.003282
      2.50161      4.14542      6.94666         0.011664      0.007871      0.022538
     -4.07826      8.28941     11.54320         0.008215      0.005553     -0.012038
      9.51407      0.79575      2.05865        -0.000253      0.005101     -0.017125
     -0.07132      2.95364      1.64741         0.003844      0.012056      0.000570
      0.16767     10.91167     11.32722         0.009848      0.006319      0.016582
     -2.36578      6.15199     11.21034        -0.044797      0.013954      0.013830
      0.19107      4.98002      7.11253         0.007619     -0.003887      0.004726
      2.57807      9.14448      7.18630         0.011046     -0.018553      0.004223
      4.59163      2.56253      6.83029         0.021826      0.004502      0.016082
      7.13141      8.44121     12.32743        -0.014423     -0.006315     -0.022148
      4.35319     10.58865      1.85546         0.001607      0.012042      0.009810
      2.47861      1.31412     12.05285        -0.001299     -0.002454     -0.025723
      9.47722      5.64971      2.52433        -0.018850     -0.008226     -0.004212
      6.84913      6.71460      6.99433        -0.011210     -0.001323      0.014957
      6.94190      1.02698      2.45892         0.030957      0.019238     -0.002776
     -2.21184      9.06379      7.24808         0.006299      0.009686     -0.012969
      2.42655      6.53354     11.42814        -0.005671      0.008497     -0.008364
      4.34942      5.46058      2.89467        -0.008593     -0.018420      0.012860
     11.70848      1.20623     12.18887         0.005938      0.005390     -0.008068
     -4.53412     10.58969      2.01953         0.016864      0.008064     -0.010761
      9.59050      2.58846      6.62889         0.016540      0.033156     -0.010835
     11.68052      3.19932     14.09072         0.010614      0.017839     -0.005712
     -1.52380     11.06670      9.30417         0.013699      0.021172      0.027990
     -1.31911      5.04761      9.22693         0.014748      0.019557     -0.020004
      3.11753      7.80714      9.42972        -0.003320     -0.009496      0.062506
      5.37101      1.51648      4.73870         0.018111      0.018892     -0.015272
      4.82214      8.86969      0.09710         0.009724      0.021211     -0.025404
      3.27576      0.23029      0.32901         0.004152     -0.000069     -0.025515
     10.33748      4.34516      4.94703        -0.007086      0.001275     -0.004935
      5.31441      7.00411      4.94046         0.011470      0.029298     -0.007926
     -3.19748      7.50040      9.00313         0.009979      0.009930     -0.003956
      1.64636      4.93108      9.16326        -0.009973      0.024204      0.040902
      3.65967      3.85453      4.66251        -0.015530     -0.005545      0.013066
      3.70151     11.61571     13.81617         0.009013     -0.004434      0.007360
     -4.78381      8.46927      0.05406        -0.011312     -0.001571      0.006303
      8.62245      0.73056      4.53382        -0.000585     -0.011672      0.034565
      2.03367     10.49000      9.18390        -0.019143     -0.011904      0.016794
      2.24255      2.93051     13.97986         0.001434     -0.001791      0.000890
      8.15895      6.29239      4.67971        -0.001521     -0.023808     -0.007334
 -----------------------------------------------------------------------------------
    total drift:                                0.200680      0.030357      0.019272


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78704514 eV

  energy  without entropy=    -1002.78704514  energy(sigma->0) =    -1002.78704514
 
 d Force = 0.1947758E-02[ 0.120E-02, 0.270E-02]  d Energy = 0.1976808E-02-0.290E-04
 d Force = 0.9077997E+01[ 0.908E+01, 0.908E+01]  d Ewald  = 0.9353563E+01-0.276E+00


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


    POTLOK:  cpu time      2.2826: real time      2.2880


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


 stress matrix after NEB project (eV)
     -0.11962      0.04486      0.06076
      0.04439     -0.02044     -0.02739
      0.06012     -0.02677     -0.35514
  FORCES: max atom, RMS     0.081741    0.030471
  FORCE total and by dimension    0.318127    0.062506
  Stress total and by dimension    0.391925    0.355140
 Conjugate gradient step on ions:
 trial-energy change:   -0.001977  1 .order   -0.001975   -0.002734   -0.001217
  (g-gl).g = 0.930E-02      g.g   = 0.866E-02  gl.gl    = 0.893E-02
 g(Force)  = 0.855E-02   g(Stress)= 0.114E-03 ortho     = 0.133E-02
 gamma     =   1.04054
 trial     =   0.27214
 opt step  =   0.49039  (harmonic =   0.49039) maximal distance =0.00873765
 next E    = -1002.787531   (d E  =  -0.00246)


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


    WAVPRE:  cpu time     10.0234: real time     10.1183
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      44074.40 KBytes
  max/ min on nodes  :       1711.60        977.21

    ORTHCH:  cpu time      0.1597: real time      0.1600
    POTLOK:  cpu time      2.2120: real time      2.2172
    EDDIAG:  cpu time      0.4858: real time      0.4870
     LOOP+:  cpu time    214.7802: real time    215.4281


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.5941: real time      2.6002
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6011: real time      2.6072

 eigenvalue-minimisations  :  2870
 total energy-change (2. order) : 0.3384819E-02  (-0.1302759E+00)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693053 magnetization      -0.0693955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63635.23109006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85222481
  PAW double counting   =     84626.66692823   -92059.92893511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42208462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78366036 eV

  energy without entropy =    -1002.78366036  energy(sigma->0) =    -1002.78366036


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




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


    TRIAL :  cpu time      2.9170: real time      2.9239
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9254

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.3337442E-02  (-0.3337441E-02)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693053 magnetization      -0.0693955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63635.23109006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85222481
  PAW double counting   =     84626.66692823   -92059.92893511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42542206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78699780 eV

  energy without entropy =    -1002.78699780  energy(sigma->0) =    -1002.78699780


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




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


    TRIAL :  cpu time      3.3511: real time      3.3592
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3523: real time      3.3606

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.2300674E-03  (-0.2300699E-03)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693053 magnetization      -0.0693955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63635.23109006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85222481
  PAW double counting   =     84626.66692823   -92059.92893511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42565213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78722786 eV

  energy without entropy =    -1002.78722786  energy(sigma->0) =    -1002.78722786


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0819: real time      3.0907
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0831: real time      3.0921

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.1407557E-04  (-0.1407419E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693053 magnetization      -0.0693955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63635.23109006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85222481
  PAW double counting   =     84626.66692823   -92059.92893511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42566620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78724194 eV

  energy without entropy =    -1002.78724194  energy(sigma->0) =    -1002.78724194


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2609: real time      3.2693
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      3.4050: real time      3.4140

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.2375178E-05  (-0.2375413E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1705379 magnetization      -0.0693653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63635.23109006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85222481
  PAW double counting   =     84626.66692823   -92059.92893511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42566858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78724432 eV

  energy without entropy =    -1002.78724432  energy(sigma->0) =    -1002.78724432


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5130: real time      0.5145
    SETDIJ:  cpu time      1.8124: real time      1.8170
    TRIAL :  cpu time      1.7634: real time      1.7682
    CORREC:  cpu time      3.0928: real time      3.1010
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3200: real time      7.3398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2732669E-03  (-0.3321270E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1696268 magnetization      -0.0694307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63633.06078468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75604260
  PAW double counting   =     84628.74133364   -92062.14080778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.36259776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78751758 eV

  energy without entropy =    -1002.78751758  energy(sigma->0) =    -1002.78751758


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4347
    SETDIJ:  cpu time      1.7747: real time      1.7792
    TRIAL :  cpu time      1.7223: real time      1.7272
    CORREC:  cpu time      3.1045: real time      3.1126
    CHARGE:  cpu time      0.1473: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      7.1833: real time      7.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3655867E-04  (-0.2238007E-03)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1715826 magnetization      -0.0697563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63632.99015579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75483293
  PAW double counting   =     84628.37355786   -92061.67437017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.53071537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78755414 eV

  energy without entropy =    -1002.78755414  energy(sigma->0) =    -1002.78755414


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4434
    SETDIJ:  cpu time      1.7911: real time      1.7956
    TRIAL :  cpu time      1.7736: real time      1.7785
    CORREC:  cpu time      3.3919: real time      3.4007
    CHARGE:  cpu time      0.1523: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.5521: real time      7.5724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091505E-03  (-0.5616195E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1716046 magnetization      -0.0696900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.40898656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82982265
  PAW double counting   =     84626.76501855   -92060.08477780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.16813652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78776329 eV

  energy without entropy =    -1002.78776329  energy(sigma->0) =    -1002.78776329


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5068
    SETDIJ:  cpu time      1.7666: real time      1.7721
    TRIAL :  cpu time      1.7447: real time      1.7491
    CORREC:  cpu time      3.0555: real time      3.0630
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2107: real time      7.2296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6369893E-04  (-0.3892405E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1729781 magnetization      -0.0694154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.53443589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83856332
  PAW double counting   =     84626.16929276   -92059.41628549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.12425809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78782699 eV

  energy without entropy =    -1002.78782699  energy(sigma->0) =    -1002.78782699


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.7733: real time      1.7774
    TRIAL :  cpu time      1.7622: real time      1.7666
    CORREC:  cpu time      3.0664: real time      3.0738
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2141: real time      7.2320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4127818E-04  (-0.3514618E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1742742 magnetization      -0.0692795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.60150043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84008155
  PAW double counting   =     84626.10323585   -92059.39892497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.01005666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78786827 eV

  energy without entropy =    -1002.78786827  energy(sigma->0) =    -1002.78786827


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.7915: real time      1.7957
    TRIAL :  cpu time      1.7293: real time      1.7336
    CORREC:  cpu time      3.0712: real time      3.0787
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.1769: real time      7.1946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3396376E-04  (-0.2287886E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1734395 magnetization      -0.0693714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.57812775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83429948
  PAW double counting   =     84626.35448082   -92059.73055194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.94729923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78790223 eV

  energy without entropy =    -1002.78790223  energy(sigma->0) =    -1002.78790223


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




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


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.7768: real time      1.7809
    TRIAL :  cpu time      1.7937: real time      1.7982
    CORREC:  cpu time      3.1366: real time      3.1443
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.3132: real time      7.3311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1823610E-04  (-0.7483495E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1726731 magnetization      -0.0694759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.39511478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82350652
  PAW double counting   =     84626.44845478   -92059.77988599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.16417739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78792047 eV

  energy without entropy =    -1002.78792047  energy(sigma->0) =    -1002.78792047


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




--------------------------------------- Iteration     12(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4917: real time      0.4929
    SETDIJ:  cpu time      1.7741: real time      1.7783
    TRIAL :  cpu time      2.1010: real time      2.1145
    CORREC:  cpu time      3.1450: real time      3.1526
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.6536: real time      7.6805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2676694E-05  (-0.5954902E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1718513 magnetization      -0.0694930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.36655302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82051382
  PAW double counting   =     84626.63082081   -92059.95525122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.19674992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78792315 eV

  energy without entropy =    -1002.78792315  energy(sigma->0) =    -1002.78792315


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




--------------------------------------- Iteration     12(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4398
    SETDIJ:  cpu time      1.8035: real time      1.8077
    TRIAL :  cpu time      1.9072: real time      1.9119
    CORREC:  cpu time      3.1403: real time      3.1479
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.4284: real time      7.4467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5493479E-05  (-0.1160459E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1695591 magnetization      -0.0695176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.35310784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81913628
  PAW double counting   =     84626.74887461   -92060.06038626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22174182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78792864 eV

  energy without entropy =    -1002.78792864  energy(sigma->0) =    -1002.78792864


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




--------------------------------------- Iteration     12(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4318: real time      0.4329
    SETDIJ:  cpu time      1.8454: real time      1.8497
    TRIAL :  cpu time      1.8495: real time      1.8540
    CORREC:  cpu time      3.1070: real time      3.1145
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.3757: real time      7.3939

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292750E-04  (-0.1657591E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1674683 magnetization      -0.0695414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.22712903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81159705
  PAW double counting   =     84626.96931090   -92060.22173526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.39928162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78794157 eV

  energy without entropy =    -1002.78794157  energy(sigma->0) =    -1002.78794157


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




--------------------------------------- Iteration     12(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8086: real time      1.8129
    TRIAL :  cpu time      1.8584: real time      1.8631
    CORREC:  cpu time      3.2561: real time      3.2640
    CHARGE:  cpu time      0.1707: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.5494: real time      7.5678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007890E-04  (-0.1500823E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1675260 magnetization      -0.0695192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.14783313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80341972
  PAW double counting   =     84627.49037342   -92060.75890925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.45429880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78795165 eV

  energy without entropy =    -1002.78795165  energy(sigma->0) =    -1002.78795165


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




--------------------------------------- Iteration     12(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5837: real time      0.5851
    SETDIJ:  cpu time      1.8440: real time      1.8483
    TRIAL :  cpu time      1.8567: real time      1.8614
    CORREC:  cpu time      2.6493: real time      2.6555
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.0752: real time      7.0923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1970139E-04  ( 0.7514571E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1687790 magnetization      -0.0695052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.05459381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79990774
  PAW double counting   =     84627.31753032   -92060.55215946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.57795252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78797135 eV

  energy without entropy =    -1002.78797135  energy(sigma->0) =    -1002.78797135


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




--------------------------------------- Iteration     12(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4534
    SETDIJ:  cpu time      1.8020: real time      1.8062
    TRIAL :  cpu time      1.7499: real time      1.7543
    CORREC:  cpu time      2.6233: real time      2.6295
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.7671: real time      6.7837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1697431E-04  ( 0.4123486E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1695608 magnetization      -0.0695046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.08755952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80158421
  PAW double counting   =     84627.22179063   -92060.49533538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.50776466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78798832 eV

  energy without entropy =    -1002.78798832  energy(sigma->0) =    -1002.78798832


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




--------------------------------------- Iteration     12(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4341: real time      0.4352
    SETDIJ:  cpu time      1.7782: real time      1.7824
    TRIAL :  cpu time      1.7285: real time      1.7328
    CORREC:  cpu time      2.6057: real time      2.6118
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6847: real time      6.7012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5545633E-05  ( 0.1798804E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1702945 magnetization      -0.0695014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.13524828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80382913
  PAW double counting   =     84627.17029414   -92060.47125757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.43490768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78799387 eV

  energy without entropy =    -1002.78799387  energy(sigma->0) =    -1002.78799387


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




--------------------------------------- Iteration     12(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4325: real time      0.4335
    SETDIJ:  cpu time      1.7714: real time      1.7756
    TRIAL :  cpu time      1.7856: real time      1.7900
    CORREC:  cpu time      2.6334: real time      2.6396
    CHARGE:  cpu time      0.1480: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      6.7721: real time      6.7883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8975694E-05  ( 0.4602943E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1702990 magnetization      -0.0694998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.16290760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80554784
  PAW double counting   =     84627.03183097   -92060.34124681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.40052364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78800284 eV

  energy without entropy =    -1002.78800284  energy(sigma->0) =    -1002.78800284


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




--------------------------------------- Iteration     12(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.7920: real time      1.7962
    TRIAL :  cpu time      1.7671: real time      1.7715
    CORREC:  cpu time      3.1753: real time      3.1830
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3380: real time      7.3563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3368550E-05  (-0.2838855E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1701819 magnetization      -0.0695017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.16619042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80605774
  PAW double counting   =     84626.94622135   -92060.24071194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.41267934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78800621 eV

  energy without entropy =    -1002.78800621  energy(sigma->0) =    -1002.78800621


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




--------------------------------------- Iteration     12(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4355
    SETDIJ:  cpu time      1.7713: real time      1.7754
    TRIAL :  cpu time      1.7957: real time      1.8001
    CORREC:  cpu time     12.3147: real time     12.3446
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time     16.4546: real time     16.4948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3322668E-05  (-0.1672078E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697923 magnetization      -0.0695180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.23153935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80947358
  PAW double counting   =     84626.83343688   -92060.10760187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.37107518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78800953 eV

  energy without entropy =    -1002.78800953  energy(sigma->0) =    -1002.78800953


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




--------------------------------------- Iteration     12(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.7965: real time      1.8008
    TRIAL :  cpu time      1.8392: real time      1.8438
    CORREC:  cpu time      3.1205: real time      3.1281
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3285: real time      7.3464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3123525E-04  (-0.3090158E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1690408 magnetization      -0.0695107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.77464788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83432038
  PAW double counting   =     84626.63178094   -92059.89907531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.85965282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78797830 eV

  energy without entropy =    -1002.78797830  energy(sigma->0) =    -1002.78797830


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




--------------------------------------- Iteration     12(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4703
    SETDIJ:  cpu time      1.7911: real time      1.7953
    TRIAL :  cpu time      1.8013: real time      1.8057
    CORREC:  cpu time      2.6943: real time      2.7019
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8944: real time      6.9122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3656780E-04  ( 0.1474617E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1696039 magnetization      -0.0695214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.56077880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82538741
  PAW double counting   =     84626.44680374   -92059.63628322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.14244038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78801487 eV

  energy without entropy =    -1002.78801487  energy(sigma->0) =    -1002.78801487


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




--------------------------------------- Iteration     12(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4330: real time      0.4342
    SETDIJ:  cpu time      1.7985: real time      1.8030
    TRIAL :  cpu time      1.7684: real time      1.7733
    CORREC:  cpu time      2.6486: real time      2.6555
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      6.7895: real time      6.8078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1076302E-04  ( 0.3454523E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1700481 magnetization      -0.0695330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.52986370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82297492
  PAW double counting   =     84626.57768263   -92059.81522406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.12289181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78802563 eV

  energy without entropy =    -1002.78802563  energy(sigma->0) =    -1002.78802563


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




--------------------------------------- Iteration     12(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.7919: real time      1.7965
    TRIAL :  cpu time      1.7271: real time      1.7319
    CORREC:  cpu time      2.6346: real time      2.6412
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.7277: real time      6.7458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168199E-04  ( 0.1379132E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1698602 magnetization      -0.0695358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.45604265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81839755
  PAW double counting   =     84626.73302688   -92060.01462108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.14809441
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78803731 eV

  energy without entropy =    -1002.78803731  energy(sigma->0) =    -1002.78803731


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




--------------------------------------- Iteration     12(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4319: real time      0.4330
    SETDIJ:  cpu time      1.7883: real time      1.7929
    TRIAL :  cpu time      1.7537: real time      1.7586
    CORREC:  cpu time      3.1185: real time      3.1267
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.2576: real time      7.2767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237911E-05  (-0.8250208E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1698326 magnetization      -0.0695354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.36850577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81386411
  PAW double counting   =     84626.80246290   -92060.08151974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.23363945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804155 eV

  energy without entropy =    -1002.78804155  energy(sigma->0) =    -1002.78804155


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




--------------------------------------- Iteration     12(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4702
    SETDIJ:  cpu time      1.8146: real time      1.8193
    TRIAL :  cpu time      1.8628: real time      1.8679
    CORREC:  cpu time      3.2057: real time      3.2141
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.4908: real time      7.5109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3170280E-06  (-0.6294175E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1698079 magnetization      -0.0695352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37456530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81408999
  PAW double counting   =     84626.81639636   -92060.09661741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22664192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804187 eV

  energy without entropy =    -1002.78804187  energy(sigma->0) =    -1002.78804187


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




--------------------------------------- Iteration     12(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4354
    SETDIJ:  cpu time      1.7752: real time      1.7797
    TRIAL :  cpu time      1.7384: real time      1.7429
    CORREC:  cpu time      3.0850: real time      3.0931
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1712: real time      7.1904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1996523E-06  (-0.3302612E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697870 magnetization      -0.0695350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37555995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81412152
  PAW double counting   =     84626.82142607   -92060.10124785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22607786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804167 eV

  energy without entropy =    -1002.78804167  energy(sigma->0) =    -1002.78804167


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




--------------------------------------- Iteration     12(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4341
    SETDIJ:  cpu time      1.8133: real time      1.8180
    TRIAL :  cpu time      1.7211: real time      1.7259
    CORREC:  cpu time      3.0901: real time      3.0982
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.1959: real time      7.2149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1460576E-06  (-0.2768835E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697683 magnetization      -0.0695347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37555067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81411544
  PAW double counting   =     84626.82437752   -92060.10359881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22668139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804152 eV

  energy without entropy =    -1002.78804152  energy(sigma->0) =    -1002.78804152


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




--------------------------------------- Iteration     12(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4323: real time      0.4333
    SETDIJ:  cpu time      1.7822: real time      1.7869
    TRIAL :  cpu time      1.7291: real time      1.7339
    CORREC:  cpu time      3.1040: real time      3.1121
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.1924: real time      7.2118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1269509E-06  (-0.2494172E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697513 magnetization      -0.0695345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37534980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81410268
  PAW double counting   =     84626.82680980   -92060.10545086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22744960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804139 eV

  energy without entropy =    -1002.78804139  energy(sigma->0) =    -1002.78804139


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




--------------------------------------- Iteration     12(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8040: real time      1.8087
    TRIAL :  cpu time      1.7585: real time      1.7634
    CORREC:  cpu time      3.2287: real time      3.2371
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.3995: real time      7.4190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130538E-06  (-0.2325333E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697356 magnetization      -0.0695344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37505044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81408680
  PAW double counting   =     84626.82894073   -92060.10703434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22828042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804128 eV

  energy without entropy =    -1002.78804128  energy(sigma->0) =    -1002.78804128


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




--------------------------------------- Iteration     12(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5095: real time      0.5109
    SETDIJ:  cpu time      1.7825: real time      1.7871
    TRIAL :  cpu time      1.7252: real time      1.7297
    CORREC:  cpu time      3.0719: real time      3.0802
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.2392: real time      7.2587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1018052E-06  (-0.2219191E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697209 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37466825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81406830
  PAW double counting   =     84626.83084020   -92060.10840920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.22916861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804118 eV

  energy without entropy =    -1002.78804118  energy(sigma->0) =    -1002.78804118


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




--------------------------------------- Iteration     12(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4461: real time      0.4472
    SETDIJ:  cpu time      1.7945: real time      1.7991
    TRIAL :  cpu time      1.7302: real time      1.7350
    CORREC:  cpu time      3.0787: real time      3.0868
    EDDIAG:  cpu time      0.4700: real time      0.4712
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.6580: real time      7.6784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9247742E-07  (-0.2161148E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.12610949
  Ewald energy   TEWEN  =     -6051.12365470
  -Hartree energ DENC   =    -63634.37421305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81404752
  PAW double counting   =     84626.83255112   -92060.10961051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.23011257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78804109 eV

  energy without entropy =    -1002.78804109  energy(sigma->0) =    -1002.78804109


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


  average scaling for gradient   0.1800


 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 -86.7663       2 -54.8980       3 -51.8282       4 -55.2414       5 -55.1954
       6 -50.7589       7 -50.6298       8 -52.0894       9 -50.2702      10-103.7005
      11-105.2050      12-103.9206      13-104.8434      14-105.3940      15-103.9603
      16-105.2376      17-106.3418      18-105.7781      19-105.4312      20-105.5082
      21-105.3665      22-104.3024      23-105.5085      24 -85.3706      25 -85.5082
      26 -86.4090      27 -85.3036      28 -85.3646      29 -85.7430      30 -85.2890
      31 -83.7935      32 -87.3224      33 -85.5765      34 -84.4530      35 -85.3091
      36 -85.5297      37 -86.2870      38-126.0436      39-122.9837      40-125.6435
      41-126.6000      42-127.8861      43-125.5858      44-125.4547      45-124.9830
      46-122.3327      47-123.3994      48-127.4052      49-125.3365      50-125.6437
      51-125.5860      52-125.3808      53-124.9131      54-124.2432      55-123.0744
      56-123.3296      57-122.5771      58-125.4106      59-126.5571      60-127.3396
      61-125.4516      62-125.5785      63-125.3516      64-124.2527      65-125.3734
      66-125.1106      67-125.1441      68-125.4541      69-122.5351      70-125.5703
      71-127.7901      72-122.5219      73-126.2371      74-123.6574      75-123.1470
      76-125.0433      77-127.6415      78-126.8574      79-126.7956      80-122.8240
      81-126.9644      82-124.3161      83-122.5732      84-126.0153      85-123.6309
      86-125.4461      87-125.9153      88-125.4493      89-125.5278      90-124.0096
      91-125.5601      92-123.7109      93-123.1255      94-126.7967      95-127.1857
      96-125.4627      97-125.3556      98-123.9606      99-124.9340     100-126.0964
     101-125.0576     102-126.9729     103-126.7833     104-127.0910     105-122.3030
     106-123.9186     107-125.6397     108-124.7063     109-123.3189
 
 
 
 E-fermi :  -0.0960     XC(G=0):  -6.7224     alpha+bet : -6.1690

 Fermi energy:        -0.0960284677

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1947      1.00000
      2    -141.1520      1.00000
      3    -140.8511      1.00000
      4    -138.0246      1.00000
      5    -137.7513      1.00000
      6    -136.6922      1.00000
      7    -136.5559      1.00000
      8    -136.1998      1.00000
      9    -114.0024      1.00000
     10    -107.1670      1.00000
     11    -106.6037      1.00000
     12    -106.3342      1.00000
     13    -106.3328      1.00000
     14    -106.2532      1.00000
     15    -106.2184      1.00000
     16    -106.1876      1.00000
     17    -106.0600      1.00000
     18    -106.0279      1.00000
     19    -105.6657      1.00000
     20    -105.1241      1.00000
     21    -104.7819      1.00000
     22    -104.7475      1.00000
     23    -104.5233      1.00000
     24     -95.4393      1.00000
     25     -95.4108      1.00000
     26     -95.3974      1.00000
     27     -95.3901      1.00000
     28     -95.3755      1.00000
     29     -95.3441      1.00000
     30     -95.1013      1.00000
     31     -95.0635      1.00000
     32     -95.0483      1.00000
     33     -92.3176      1.00000
     34     -92.2072      1.00000
     35     -92.1937      1.00000
     36     -92.0454      1.00000
     37     -91.9339      1.00000
     38     -91.9159      1.00000
     39     -90.9180      1.00000
     40     -90.9082      1.00000
     41     -90.8939      1.00000
     42     -90.8022      1.00000
     43     -90.7696      1.00000
     44     -90.7406      1.00000
     45     -90.4263      1.00000
     46     -90.4153      1.00000
     47     -90.4036      1.00000
     48     -69.9603      1.00000
     49     -69.9331      1.00000
     50     -69.9077      1.00000
     51     -66.9373      1.00000
     52     -66.8888      1.00000
     53     -66.8596      1.00000
     54     -66.3564      1.00000
     55     -66.3422      1.00000
     56     -66.2961      1.00000
     57     -66.1081      1.00000
     58     -66.0892      1.00000
     59     -66.0740      1.00000
     60     -66.0607      1.00000
     61     -66.0169      1.00000
     62     -66.0149      1.00000
     63     -66.0148      1.00000
     64     -65.9926      1.00000
     65     -65.9705      1.00000
     66     -65.9604      1.00000
     67     -65.9519      1.00000
     68     -65.9377      1.00000
     69     -65.9371      1.00000
     70     -65.9095      1.00000
     71     -65.8575      1.00000
     72     -65.8406      1.00000
     73     -65.7946      1.00000
     74     -65.7846      1.00000
     75     -65.7720      1.00000
     76     -65.7395      1.00000
     77     -65.6990      1.00000
     78     -65.4183      1.00000
     79     -65.3944      1.00000
     80     -65.3699      1.00000
     81     -64.9046      1.00000
     82     -64.8623      1.00000
     83     -64.7892      1.00000
     84     -64.5612      1.00000
     85     -64.5267      1.00000
     86     -64.5087      1.00000
     87     -64.4782      1.00000
     88     -64.4608      1.00000
     89     -64.4180      1.00000
     90     -64.2895      1.00000
     91     -64.2584      1.00000
     92     -64.2062      1.00000
     93     -26.6645      1.00000
     94     -25.8806      1.00000
     95     -25.8644      1.00000
     96     -25.3586      1.00000
     97     -25.1185      1.00000
     98     -25.0576      1.00000
     99     -25.0169      1.00000
    100     -24.8222      1.00000
    101     -24.7381      1.00000
    102     -24.7267      1.00000
    103     -24.5716      1.00000
    104     -24.5712      1.00000
    105     -24.4288      1.00000
    106     -24.1686      1.00000
    107     -23.9925      1.00000
    108     -23.9024      1.00000
    109     -23.7794      1.00000
    110     -23.4589      1.00000
    111     -23.2620      1.00000
    112     -23.1917      1.00000
    113     -23.1473      1.00000
    114     -23.1282      1.00000
    115     -23.0716      1.00000
    116     -23.0246      1.00000
    117     -22.9916      1.00000
    118     -22.9599      1.00000
    119     -22.8412      1.00000
    120     -22.8031      1.00000
    121     -22.7660      1.00000
    122     -22.6730      1.00000
    123     -22.5374      1.00000
    124     -22.4194      1.00000
    125     -22.3255      1.00000
    126     -22.2590      1.00000
    127     -22.2306      1.00000
    128     -22.1733      1.00000
    129     -22.1176      1.00000
    130     -22.1101      1.00000
    131     -22.1079      1.00000
    132     -22.0862      1.00000
    133     -22.0370      1.00000
    134     -22.0084      1.00000
    135     -21.9660      1.00000
    136     -21.9421      1.00000
    137     -21.8984      1.00000
    138     -21.7895      1.00000
    139     -21.7489      1.00000
    140     -21.7342      1.00000
    141     -21.5293      1.00000
    142     -21.3396      1.00000
    143     -21.1589      1.00000
    144     -20.8576      1.00000
    145     -20.8066      1.00000
    146     -20.7431      1.00000
    147     -20.6732      1.00000
    148     -20.6090      1.00000
    149     -20.3875      1.00000
    150     -20.3492      1.00000
    151     -19.9718      1.00000
    152     -19.9033      1.00000
    153     -19.8837      1.00000
    154     -19.8005      1.00000
    155     -19.5539      1.00000
    156     -19.3139      1.00000
    157     -19.2990      1.00000
    158     -19.1251      1.00000
    159     -18.9792      1.00000
    160     -18.8870      1.00000
    161     -18.8260      1.00000
    162     -18.7910      1.00000
    163     -18.5855      1.00000
    164     -18.4072      1.00000
    165     -15.1551      1.00000
    166     -14.3543      1.00000
    167     -14.1138      1.00000
    168     -13.9109      1.00000
    169     -13.3994      1.00000
    170     -12.9233      1.00000
    171     -12.8044      1.00000
    172     -12.6339      1.00000
    173     -12.4429      1.00000
    174     -12.3150      1.00000
    175     -12.1159      1.00000
    176     -11.9729      1.00000
    177     -11.6379      1.00000
    178     -11.6279      1.00000
    179     -11.4701      1.00000
    180     -11.3507      1.00000
    181     -10.9927      1.00000
    182     -10.8193      1.00000
    183     -10.7118      1.00000
    184     -10.6607      1.00000
    185     -10.4870      1.00000
    186     -10.4188      1.00000
    187     -10.3458      1.00000
    188     -10.2495      1.00000
    189     -10.1301      1.00000
    190     -10.0930      1.00000
    191     -10.0060      1.00000
    192      -9.8687      1.00000
    193      -9.7828      1.00000
    194      -9.6718      1.00000
    195      -9.5839      1.00000
    196      -9.4975      1.00000
    197      -9.3928      1.00000
    198      -9.3312      1.00000
    199      -9.2697      1.00000
    200      -9.1304      1.00000
    201      -9.0398      1.00000
    202      -9.0044      1.00000
    203      -8.9932      1.00000
    204      -8.9197      1.00000
    205      -8.9095      1.00000
    206      -8.8797      1.00000
    207      -8.8445      1.00000
    208      -8.7905      1.00000
    209      -8.6904      1.00000
    210      -8.6348      1.00000
    211      -8.5623      1.00000
    212      -8.5426      1.00000
    213      -8.5126      1.00000
    214      -8.3706      1.00000
    215      -8.3561      1.00000
    216      -8.3016      1.00000
    217      -8.1052      1.00000
    218      -8.0482      1.00000
    219      -7.9539      1.00000
    220      -7.8716      1.00000
    221      -7.8456      1.00000
    222      -7.7639      1.00000
    223      -7.7159      1.00000
    224      -7.6843      1.00000
    225      -7.6585      1.00000
    226      -7.5927      1.00000
    227      -7.5593      1.00000
    228      -7.5185      1.00000
    229      -7.4549      1.00000
    230      -7.4151      1.00000
    231      -7.4100      1.00000
    232      -7.3428      1.00000
    233      -7.3301      1.00000
    234      -7.2811      1.00000
    235      -7.1756      1.00000
    236      -7.0936      1.00000
    237      -7.0020      1.00000
    238      -6.8754      1.00000
    239      -6.8562      1.00000
    240      -6.8173      1.00000
    241      -6.7357      1.00000
    242      -6.6965      1.00000
    243      -6.6332      1.00000
    244      -6.5876      1.00000
    245      -6.5382      1.00000
    246      -6.5047      1.00000
    247      -6.4717      1.00000
    248      -6.4030      1.00000
    249      -6.3811      1.00000
    250      -6.3592      1.00000
    251      -6.2816      1.00000
    252      -6.2505      1.00000
    253      -6.2325      1.00000
    254      -6.1945      1.00000
    255      -6.1546      1.00000
    256      -6.1339      1.00000
    257      -6.1019      1.00000
    258      -6.0753      1.00000
    259      -6.0232      1.00000
    260      -6.0030      1.00000
    261      -5.9887      1.00000
    262      -5.9657      1.00000
    263      -5.9381      1.00000
    264      -5.9223      1.00000
    265      -5.8837      1.00000
    266      -5.8630      1.00000
    267      -5.8435      1.00000
    268      -5.8304      1.00000
    269      -5.7897      1.00000
    270      -5.7711      1.00000
    271      -5.7493      1.00000
    272      -5.7088      1.00000
    273      -5.6790      1.00000
    274      -5.6558      1.00000
    275      -5.6294      1.00000
    276      -5.6059      1.00000
    277      -5.5904      1.00000
    278      -5.5720      1.00000
    279      -5.5394      1.00000
    280      -5.5095      1.00000
    281      -5.4781      1.00000
    282      -5.4477      1.00000
    283      -5.4349      1.00000
    284      -5.4163      1.00000
    285      -5.3826      1.00000
    286      -5.3669      1.00000
    287      -5.3563      1.00000
    288      -5.3381      1.00000
    289      -5.3261      1.00000
    290      -5.2802      1.00000
    291      -5.2701      1.00000
    292      -5.2348      1.00000
    293      -5.1757      1.00000
    294      -5.1372      1.00000
    295      -5.1251      1.00000
    296      -5.0880      1.00000
    297      -5.0446      1.00000
    298      -4.9915      1.00000
    299      -4.9785      1.00000
    300      -4.9198      1.00000
    301      -4.8549      1.00000
    302      -4.8377      1.00000
    303      -4.8050      1.00000
    304      -4.7140      1.00000
    305      -4.7023      1.00000
    306      -4.6561      1.00000
    307      -4.6308      1.00000
    308      -4.5385      1.00000
    309      -4.5153      1.00000
    310      -4.4999      1.00000
    311      -4.4468      1.00000
    312      -4.4224      1.00000
    313      -4.3799      1.00000
    314      -4.3674      1.00000
    315      -4.3466      1.00000
    316      -4.3025      1.00000
    317      -4.2859      1.00000
    318      -4.2560      1.00000
    319      -4.2416      1.00000
    320      -4.1817      1.00000
    321      -4.1551      1.00000
    322      -4.1182      1.00000
    323      -4.0835      1.00000
    324      -4.0609      1.00000
    325      -4.0394      1.00000
    326      -3.9693      1.00000
    327      -3.9328      1.00000
    328      -3.9255      1.00000
    329      -3.8914      1.00000
    330      -3.8793      1.00000
    331      -3.8570      1.00000
    332      -3.8305      1.00000
    333      -3.8278      1.00000
    334      -3.8078      1.00000
    335      -3.7611      1.00000
    336      -3.7369      1.00000
    337      -3.7056      1.00000
    338      -3.6934      1.00000
    339      -3.6480      1.00000
    340      -3.6303      1.00000
    341      -3.6023      1.00000
    342      -3.5748      1.00000
    343      -3.5076      1.00000
    344      -3.4804      1.00000
    345      -3.4181      1.00000
    346      -3.3521      1.00000
    347      -3.3347      1.00000
    348      -3.2914      1.00000
    349      -3.2380      1.00000
    350      -3.1579      1.00000
    351      -3.1527      1.00000
    352      -3.0871      1.00000
    353      -3.0790      1.00000
    354      -2.9984      1.00000
    355      -2.9272      1.00000
    356      -2.9138      1.00000
    357      -2.8688      1.00000
    358      -2.8061      1.00000
    359      -2.7838      1.00000
    360      -2.7657      1.00000
    361      -2.7222      1.00000
    362      -2.6842      1.00000
    363      -2.5661      1.00000
    364      -2.4991      1.00000
    365      -2.4769      1.00000
    366      -2.4333      1.00000
    367      -2.3745      1.00000
    368      -2.3405      1.00000
    369      -2.3111      1.00000
    370      -2.2234      1.00000
    371      -2.1477      1.00000
    372      -1.8724      1.00000
    373      -1.8159      1.00000
    374      -1.7847      1.00000
    375      -1.6590      1.00000
    376      -1.6345      1.00000
    377      -1.4875      1.00000
    378      -1.4426      1.00000
    379      -1.3048      1.00000
    380      -1.0366      1.00000
    381      -0.7823      1.00000
    382      -0.7583      1.00000
    383      -0.7281      1.00000
    384      -0.7227      1.00000
    385      -0.7103      1.00000
    386      -0.4440      1.00000
    387       3.1416      0.00000
    388       3.7257      0.00000
    389       3.8394      0.00000
    390       3.9364      0.00000
    391       4.3087      0.00000
    392       4.5367      0.00000
    393       4.6322      0.00000
    394       4.7813      0.00000
    395       4.8461      0.00000
    396       4.9055      0.00000
    397       4.9473      0.00000
    398       5.0493      0.00000
    399       5.1950      0.00000
    400       5.2359      0.00000
    401       5.4559      0.00000
    402       5.4930      0.00000
    403       5.4985      0.00000
    404       5.5586      0.00000
    405       5.6669      0.00000
    406       5.7149      0.00000
    407       5.7578      0.00000
    408       5.7752      0.00000
    409       5.9133      0.00000
    410       5.9638      0.00000
    411       5.9653      0.00000
    412       6.0103      0.00000
    413       6.0419      0.00000
    414       6.0981      0.00000
    415       6.1240      0.00000
    416       6.1948      0.00000
    417       6.2129      0.00000
    418       6.2786      0.00000
    419       6.3203      0.00000
    420       6.3762      0.00000
    421       6.4111      0.00000
    422       6.4637      0.00000
    423       6.5046      0.00000
    424       6.5369      0.00000
    425       6.5878      0.00000
    426       6.6182      0.00000
    427       6.6866      0.00000
    428       6.7058      0.00000
    429       6.7788      0.00000
    430       6.8307      0.00000
    431       6.8901      0.00000
    432       6.9362      0.00000
    433       6.9513      0.00000
    434       6.9894      0.00000
    435       6.9953      0.00000
    436       7.0861      0.00000
    437       7.1013      0.00000
    438       7.1560      0.00000
    439       7.1934      0.00000
    440       7.2485      0.00000
    441       7.2724      0.00000
    442       7.2882      0.00000
    443       7.3437      0.00000
    444       7.3697      0.00000
    445       7.3921      0.00000
    446       7.4330      0.00000
    447       7.4378      0.00000
    448       7.4719      0.00000
    449       7.4912      0.00000
    450       7.5244      0.00000
    451       7.5459      0.00000
    452       7.5765      0.00000
    453       7.5844      0.00000
    454       7.6221      0.00000
    455       7.6623      0.00000
    456       7.7034      0.00000
    457       7.7508      0.00000
    458       7.7660      0.00000
    459       7.7812      0.00000
    460       7.8046      0.00000
    461       7.8311      0.00000
    462       7.8699      0.00000
    463       7.8953      0.00000
    464       7.9258      0.00000
    465       7.9480      0.00000
    466       7.9931      0.00000
    467       8.0112      0.00000
    468       8.0300      0.00000
    469       8.0955      0.00000
    470       8.1264      0.00000
    471       8.1530      0.00000
    472       8.1627      0.00000
    473       8.2125      0.00000
    474       8.2258      0.00000
    475       8.2367      0.00000
    476       8.2814      0.00000
    477       8.3079      0.00000
    478       8.3414      0.00000
    479       8.3653      0.00000
    480       8.3982      0.00000
    481       8.4234      0.00000
    482       8.4406      0.00000
    483       8.4825      0.00000
    484       8.5392      0.00000
    485       8.5879      0.00000
    486       8.6216      0.00000
    487       8.6373      0.00000
    488       8.6846      0.00000
    489       8.7036      0.00000
    490       8.7378      0.00000
    491       8.7542      0.00000
    492       8.7659      0.00000
    493       8.7998      0.00000
    494       8.8718      0.00000
    495       8.8950      0.00000
    496       8.9072      0.00000
    497       8.9509      0.00000
    498       8.9988      0.00000
    499       9.0114      0.00000
    500       9.0902      0.00000
    501       9.0995      0.00000
    502       9.1268      0.00000
    503       9.1463      0.00000
    504       9.1842      0.00000
    505       9.2090      0.00000
    506       9.2449      0.00000
    507       9.2670      0.00000
    508       9.2901      0.00000
    509       9.3501      0.00000
    510       9.4392      0.00000
    511       9.4616      0.00000
    512       9.4669      0.00000
    513       9.4859      0.00000
    514       9.5045      0.00000
    515       9.5206      0.00000
    516       9.6026      0.00000
    517       9.6292      0.00000
    518       9.6685      0.00000
    519       9.7441      0.00000
    520       9.7785      0.00000
 Fermi energy:        -0.0960284677

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1948      1.00000
      2    -141.1517      1.00000
      3    -140.8511      1.00000
      4    -138.0246      1.00000
      5    -137.7513      1.00000
      6    -136.6923      1.00000
      7    -136.5559      1.00000
      8    -136.1998      1.00000
      9    -114.0872      1.00000
     10    -107.1669      1.00000
     11    -106.6037      1.00000
     12    -106.3342      1.00000
     13    -106.3328      1.00000
     14    -106.2532      1.00000
     15    -106.2184      1.00000
     16    -106.1876      1.00000
     17    -106.0600      1.00000
     18    -106.0279      1.00000
     19    -105.6657      1.00000
     20    -105.1241      1.00000
     21    -104.7819      1.00000
     22    -104.7475      1.00000
     23    -104.5233      1.00000
     24     -95.4394      1.00000
     25     -95.4109      1.00000
     26     -95.3975      1.00000
     27     -95.3901      1.00000
     28     -95.3759      1.00000
     29     -95.3443      1.00000
     30     -95.1013      1.00000
     31     -95.0635      1.00000
     32     -95.0483      1.00000
     33     -92.3177      1.00000
     34     -92.2072      1.00000
     35     -92.1937      1.00000
     36     -92.0454      1.00000
     37     -91.9339      1.00000
     38     -91.9159      1.00000
     39     -90.9179      1.00000
     40     -90.9082      1.00000
     41     -90.8939      1.00000
     42     -90.8021      1.00000
     43     -90.7696      1.00000
     44     -90.7406      1.00000
     45     -90.4263      1.00000
     46     -90.4153      1.00000
     47     -90.4036      1.00000
     48     -70.0044      1.00000
     49     -69.9975      1.00000
     50     -69.9826      1.00000
     51     -66.9373      1.00000
     52     -66.8885      1.00000
     53     -66.8596      1.00000
     54     -66.3564      1.00000
     55     -66.3422      1.00000
     56     -66.2961      1.00000
     57     -66.1081      1.00000
     58     -66.0892      1.00000
     59     -66.0740      1.00000
     60     -66.0607      1.00000
     61     -66.0169      1.00000
     62     -66.0149      1.00000
     63     -66.0148      1.00000
     64     -65.9926      1.00000
     65     -65.9705      1.00000
     66     -65.9604      1.00000
     67     -65.9519      1.00000
     68     -65.9376      1.00000
     69     -65.9371      1.00000
     70     -65.9095      1.00000
     71     -65.8575      1.00000
     72     -65.8406      1.00000
     73     -65.7945      1.00000
     74     -65.7846      1.00000
     75     -65.7720      1.00000
     76     -65.7395      1.00000
     77     -65.6990      1.00000
     78     -65.4183      1.00000
     79     -65.3944      1.00000
     80     -65.3699      1.00000
     81     -64.9046      1.00000
     82     -64.8623      1.00000
     83     -64.7892      1.00000
     84     -64.5612      1.00000
     85     -64.5267      1.00000
     86     -64.5087      1.00000
     87     -64.4782      1.00000
     88     -64.4608      1.00000
     89     -64.4180      1.00000
     90     -64.2895      1.00000
     91     -64.2584      1.00000
     92     -64.2062      1.00000
     93     -26.6576      1.00000
     94     -25.8805      1.00000
     95     -25.8558      1.00000
     96     -25.3523      1.00000
     97     -25.1166      1.00000
     98     -25.0551      1.00000
     99     -25.0147      1.00000
    100     -24.8222      1.00000
    101     -24.7373      1.00000
    102     -24.7259      1.00000
    103     -24.5713      1.00000
    104     -24.5662      1.00000
    105     -24.4249      1.00000
    106     -24.1685      1.00000
    107     -23.9784      1.00000
    108     -23.8822      1.00000
    109     -23.7716      1.00000
    110     -23.4508      1.00000
    111     -23.2548      1.00000
    112     -23.1912      1.00000
    113     -23.1466      1.00000
    114     -23.1276      1.00000
    115     -23.0686      1.00000
    116     -23.0215      1.00000
    117     -22.9915      1.00000
    118     -22.9598      1.00000
    119     -22.8397      1.00000
    120     -22.8016      1.00000
    121     -22.7653      1.00000
    122     -22.6729      1.00000
    123     -22.5291      1.00000
    124     -22.4165      1.00000
    125     -22.3255      1.00000
    126     -22.2581      1.00000
    127     -22.2302      1.00000
    128     -22.1727      1.00000
    129     -22.1172      1.00000
    130     -22.1092      1.00000
    131     -22.1075      1.00000
    132     -22.0861      1.00000
    133     -22.0368      1.00000
    134     -22.0084      1.00000
    135     -21.9659      1.00000
    136     -21.9420      1.00000
    137     -21.8983      1.00000
    138     -21.7895      1.00000
    139     -21.7489      1.00000
    140     -21.7341      1.00000
    141     -21.5196      1.00000
    142     -21.3383      1.00000
    143     -21.1585      1.00000
    144     -20.8576      1.00000
    145     -20.8065      1.00000
    146     -20.7431      1.00000
    147     -20.6731      1.00000
    148     -20.6089      1.00000
    149     -20.3874      1.00000
    150     -20.3491      1.00000
    151     -19.9718      1.00000
    152     -19.9034      1.00000
    153     -19.8837      1.00000
    154     -19.8005      1.00000
    155     -19.5539      1.00000
    156     -19.3138      1.00000
    157     -19.2990      1.00000
    158     -19.1251      1.00000
    159     -18.9791      1.00000
    160     -18.8870      1.00000
    161     -18.8260      1.00000
    162     -18.7910      1.00000
    163     -18.5856      1.00000
    164     -18.4072      1.00000
    165     -15.1509      1.00000
    166     -14.3542      1.00000
    167     -14.1097      1.00000
    168     -13.9063      1.00000
    169     -13.3967      1.00000
    170     -12.9189      1.00000
    171     -12.8043      1.00000
    172     -12.6317      1.00000
    173     -12.4406      1.00000
    174     -12.3140      1.00000
    175     -12.1156      1.00000
    176     -11.9700      1.00000
    177     -11.6302      1.00000
    178     -11.6216      1.00000
    179     -11.4687      1.00000
    180     -11.3477      1.00000
    181     -10.9874      1.00000
    182     -10.8174      1.00000
    183     -10.7097      1.00000
    184     -10.6561      1.00000
    185     -10.4853      1.00000
    186     -10.4175      1.00000
    187     -10.3445      1.00000
    188     -10.2470      1.00000
    189     -10.1289      1.00000
    190     -10.0920      1.00000
    191     -10.0051      1.00000
    192      -9.8669      1.00000
    193      -9.7812      1.00000
    194      -9.6707      1.00000
    195      -9.5825      1.00000
    196      -9.4969      1.00000
    197      -9.3910      1.00000
    198      -9.3297      1.00000
    199      -9.2682      1.00000
    200      -9.1280      1.00000
    201      -9.0382      1.00000
    202      -9.0020      1.00000
    203      -8.9915      1.00000
    204      -8.9171      1.00000
    205      -8.9082      1.00000
    206      -8.8772      1.00000
    207      -8.8416      1.00000
    208      -8.7896      1.00000
    209      -8.6897      1.00000
    210      -8.6320      1.00000
    211      -8.5607      1.00000
    212      -8.5421      1.00000
    213      -8.5105      1.00000
    214      -8.3675      1.00000
    215      -8.3537      1.00000
    216      -8.2968      1.00000
    217      -8.0949      1.00000
    218      -8.0420      1.00000
    219      -7.9528      1.00000
    220      -7.8700      1.00000
    221      -7.8439      1.00000
    222      -7.7467      1.00000
    223      -7.7091      1.00000
    224      -7.6793      1.00000
    225      -7.6533      1.00000
    226      -7.5883      1.00000
    227      -7.5557      1.00000
    228      -7.5157      1.00000
    229      -7.4496      1.00000
    230      -7.4112      1.00000
    231      -7.4046      1.00000
    232      -7.3420      1.00000
    233      -7.3282      1.00000
    234      -7.2804      1.00000
    235      -7.1669      1.00000
    236      -7.0912      1.00000
    237      -6.9979      1.00000
    238      -6.8724      1.00000
    239      -6.8551      1.00000
    240      -6.8128      1.00000
    241      -6.7328      1.00000
    242      -6.6937      1.00000
    243      -6.6317      1.00000
    244      -6.5847      1.00000
    245      -6.5359      1.00000
    246      -6.5028      1.00000
    247      -6.4692      1.00000
    248      -6.4014      1.00000
    249      -6.3750      1.00000
    250      -6.3571      1.00000
    251      -6.2802      1.00000
    252      -6.2468      1.00000
    253      -6.2311      1.00000
    254      -6.1941      1.00000
    255      -6.1502      1.00000
    256      -6.1319      1.00000
    257      -6.0986      1.00000
    258      -6.0714      1.00000
    259      -6.0220      1.00000
    260      -6.0003      1.00000
    261      -5.9859      1.00000
    262      -5.9638      1.00000
    263      -5.9337      1.00000
    264      -5.9178      1.00000
    265      -5.8658      1.00000
    266      -5.8590      1.00000
    267      -5.8423      1.00000
    268      -5.8264      1.00000
    269      -5.7863      1.00000
    270      -5.7703      1.00000
    271      -5.7475      1.00000
    272      -5.7037      1.00000
    273      -5.6766      1.00000
    274      -5.6535      1.00000
    275      -5.6165      1.00000
    276      -5.6049      1.00000
    277      -5.5864      1.00000
    278      -5.5710      1.00000
    279      -5.5382      1.00000
    280      -5.5080      1.00000
    281      -5.4763      1.00000
    282      -5.4466      1.00000
    283      -5.4339      1.00000
    284      -5.4140      1.00000
    285      -5.3811      1.00000
    286      -5.3650      1.00000
    287      -5.3549      1.00000
    288      -5.3364      1.00000
    289      -5.3249      1.00000
    290      -5.2784      1.00000
    291      -5.2677      1.00000
    292      -5.2339      1.00000
    293      -5.1734      1.00000
    294      -5.1360      1.00000
    295      -5.1203      1.00000
    296      -5.0824      1.00000
    297      -5.0411      1.00000
    298      -4.9910      1.00000
    299      -4.9752      1.00000
    300      -4.9172      1.00000
    301      -4.8513      1.00000
    302      -4.8371      1.00000
    303      -4.7982      1.00000
    304      -4.7094      1.00000
    305      -4.6970      1.00000
    306      -4.6550      1.00000
    307      -4.6281      1.00000
    308      -4.5377      1.00000
    309      -4.5136      1.00000
    310      -4.4973      1.00000
    311      -4.4455      1.00000
    312      -4.4203      1.00000
    313      -4.3783      1.00000
    314      -4.3665      1.00000
    315      -4.3456      1.00000
    316      -4.3012      1.00000
    317      -4.2847      1.00000
    318      -4.2558      1.00000
    319      -4.2409      1.00000
    320      -4.1809      1.00000
    321      -4.1521      1.00000
    322      -4.1177      1.00000
    323      -4.0812      1.00000
    324      -4.0600      1.00000
    325      -4.0389      1.00000
    326      -3.9689      1.00000
    327      -3.9326      1.00000
    328      -3.9243      1.00000
    329      -3.8909      1.00000
    330      -3.8788      1.00000
    331      -3.8562      1.00000
    332      -3.8300      1.00000
    333      -3.8273      1.00000
    334      -3.8076      1.00000
    335      -3.7607      1.00000
    336      -3.7364      1.00000
    337      -3.7053      1.00000
    338      -3.6932      1.00000
    339      -3.6461      1.00000
    340      -3.6299      1.00000
    341      -3.6021      1.00000
    342      -3.5746      1.00000
    343      -3.5074      1.00000
    344      -3.4799      1.00000
    345      -3.4177      1.00000
    346      -3.3506      1.00000
    347      -3.3340      1.00000
    348      -3.2900      1.00000
    349      -3.2362      1.00000
    350      -3.1566      1.00000
    351      -3.1502      1.00000
    352      -3.0858      1.00000
    353      -3.0787      1.00000
    354      -2.9977      1.00000
    355      -2.9270      1.00000
    356      -2.9137      1.00000
    357      -2.8687      1.00000
    358      -2.8060      1.00000
    359      -2.7836      1.00000
    360      -2.7655      1.00000
    361      -2.7220      1.00000
    362      -2.6841      1.00000
    363      -2.5660      1.00000
    364      -2.4990      1.00000
    365      -2.4768      1.00000
    366      -2.4331      1.00000
    367      -2.3745      1.00000
    368      -2.3405      1.00000
    369      -2.3110      1.00000
    370      -2.2234      1.00000
    371      -2.1476      1.00000
    372      -1.8723      1.00000
    373      -1.8158      1.00000
    374      -1.7845      1.00000
    375      -1.6590      1.00000
    376      -1.6345      1.00000
    377      -1.4875      1.00000
    378      -1.4426      1.00000
    379      -1.3048      1.00000
    380      -1.0366      1.00000
    381      -0.6068      1.00000
    382      -0.5854      1.00000
    383      -0.5580      1.00000
    384      -0.5387      1.00000
    385      -0.5325      1.00000
    386       0.9360      0.00000
    387       3.2298      0.00000
    388       4.0147      0.00000
    389       4.0993      0.00000
    390       4.2598      0.00000
    391       4.4489      0.00000
    392       4.6779      0.00000
    393       4.8452      0.00000
    394       4.8625      0.00000
    395       4.9452      0.00000
    396       5.0088      0.00000
    397       5.0621      0.00000
    398       5.1409      0.00000
    399       5.2296      0.00000
    400       5.2640      0.00000
    401       5.4761      0.00000
    402       5.5082      0.00000
    403       5.5219      0.00000
    404       5.5686      0.00000
    405       5.6901      0.00000
    406       5.7266      0.00000
    407       5.8077      0.00000
    408       5.8516      0.00000
    409       5.9462      0.00000
    410       5.9717      0.00000
    411       6.0011      0.00000
    412       6.0369      0.00000
    413       6.0905      0.00000
    414       6.1204      0.00000
    415       6.1372      0.00000
    416       6.2206      0.00000
    417       6.2333      0.00000
    418       6.2971      0.00000
    419       6.3524      0.00000
    420       6.4008      0.00000
    421       6.4334      0.00000
    422       6.4863      0.00000
    423       6.5133      0.00000
    424       6.5610      0.00000
    425       6.6267      0.00000
    426       6.6291      0.00000
    427       6.6998      0.00000
    428       6.7371      0.00000
    429       6.8074      0.00000
    430       6.8521      0.00000
    431       6.8992      0.00000
    432       6.9501      0.00000
    433       6.9635      0.00000
    434       6.9957      0.00000
    435       7.0012      0.00000
    436       7.0942      0.00000
    437       7.1217      0.00000
    438       7.1699      0.00000
    439       7.2100      0.00000
    440       7.2584      0.00000
    441       7.2975      0.00000
    442       7.2984      0.00000
    443       7.3492      0.00000
    444       7.3835      0.00000
    445       7.4030      0.00000
    446       7.4405      0.00000
    447       7.4463      0.00000
    448       7.4771      0.00000
    449       7.5017      0.00000
    450       7.5305      0.00000
    451       7.5558      0.00000
    452       7.5840      0.00000
    453       7.5944      0.00000
    454       7.6309      0.00000
    455       7.6719      0.00000
    456       7.7120      0.00000
    457       7.7611      0.00000
    458       7.7739      0.00000
    459       7.7886      0.00000
    460       7.8135      0.00000
    461       7.8370      0.00000
    462       7.8819      0.00000
    463       7.9035      0.00000
    464       7.9346      0.00000
    465       7.9579      0.00000
    466       8.0058      0.00000
    467       8.0277      0.00000
    468       8.0396      0.00000
    469       8.1030      0.00000
    470       8.1322      0.00000
    471       8.1611      0.00000
    472       8.1749      0.00000
    473       8.2257      0.00000
    474       8.2360      0.00000
    475       8.2496      0.00000
    476       8.2916      0.00000
    477       8.3193      0.00000
    478       8.3537      0.00000
    479       8.3731      0.00000
    480       8.4036      0.00000
    481       8.4361      0.00000
    482       8.4497      0.00000
    483       8.4895      0.00000
    484       8.5456      0.00000
    485       8.5968      0.00000
    486       8.6325      0.00000
    487       8.6621      0.00000
    488       8.6986      0.00000
    489       8.7096      0.00000
    490       8.7503      0.00000
    491       8.7681      0.00000
    492       8.7743      0.00000
    493       8.8102      0.00000
    494       8.8783      0.00000
    495       8.9063      0.00000
    496       8.9176      0.00000
    497       8.9618      0.00000
    498       9.0064      0.00000
    499       9.0169      0.00000
    500       9.1007      0.00000
    501       9.1081      0.00000
    502       9.1438      0.00000
    503       9.1591      0.00000
    504       9.1912      0.00000
    505       9.2131      0.00000
    506       9.2594      0.00000
    507       9.2770      0.00000
    508       9.3074      0.00000
    509       9.3620      0.00000
    510       9.4509      0.00000
    511       9.4710      0.00000
    512       9.4778      0.00000
    513       9.4972      0.00000
    514       9.5209      0.00000
    515       9.5304      0.00000
    516       9.6135      0.00000
    517       9.6445      0.00000
    518       9.6763      0.00000
    519       9.7685      0.00000
    520       9.7935      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
-80.075  16.042 -16.330  -0.002   0.001   0.021  -0.001  -0.000
 16.042   3.727  -6.565  -0.001   0.002  -0.002  -0.002   0.003
-16.330  -6.565  15.459   0.002  -0.004   0.002  -0.002   0.002
 -0.002  -0.001   0.002 -73.248   0.001   0.025 -63.865   0.001
  0.001   0.002  -0.004   0.001 -73.261  -0.011   0.001 -63.877
  0.021  -0.002   0.002   0.025  -0.011 -73.267   0.021  -0.009
 -0.001  -0.002  -0.002 -63.865   0.001   0.021 -55.740   0.000
 -0.000   0.003   0.002   0.001 -63.877  -0.009   0.000 -55.749
  0.017  -0.000   0.005   0.021  -0.009 -63.882   0.017  -0.007
  0.009   0.004  -0.022   8.646   0.002   0.016   5.070   0.002
 -0.015  -0.006   0.034   0.002   8.639  -0.010   0.002   5.065
 -0.001  -0.007   0.028   0.016  -0.010   8.638   0.014  -0.009
  0.027  -0.007   0.016   0.012   0.000   0.001   0.010   0.000
  0.001  -0.001   0.001  -0.005   0.002   0.000  -0.004   0.001
 -0.003   0.001  -0.001  -0.001  -0.004  -0.007  -0.001  -0.003
 -0.012   0.004  -0.010   0.000   0.012  -0.005   0.000   0.011
 -0.010   0.001  -0.002  -0.003  -0.000   0.012  -0.002  -0.000
 -0.024   0.007  -0.007  -0.006   0.000  -0.003  -0.004   0.000
 -0.002   0.000   0.001   0.009  -0.003   0.000   0.009  -0.004
  0.002  -0.001   0.001   0.002   0.005   0.006   0.002   0.006
  0.013  -0.004   0.003   0.000  -0.004   0.006   0.000  -0.003
  0.009  -0.001   0.001   0.003  -0.002  -0.008   0.004  -0.001
  0.022  -0.004   0.005  -0.001  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.006  -0.001  -0.015   0.006
 -0.002   0.001   0.000  -0.004  -0.009  -0.003  -0.004  -0.009
 -0.014   0.001   0.000  -0.001  -0.005  -0.009  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.002  -0.005   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.001   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000   0.000  -0.005  -0.000  -0.000  -0.005
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.003  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.019  16.046 -16.368  -0.004   0.004   0.022  -0.003   0.004
 16.046   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.368  -6.465  15.996  -0.004   0.007   0.006  -0.004   0.006
 -0.004  -0.001  -0.004 -73.306   0.000   0.006 -63.920   0.000
  0.004   0.001   0.007   0.000 -73.315  -0.001   0.000 -63.929
  0.022  -0.001   0.006   0.006  -0.001 -73.317   0.006  -0.001
 -0.003  -0.001  -0.004 -63.920   0.000   0.006 -55.784   0.000
  0.004   0.001   0.006   0.000 -63.929  -0.001   0.000 -55.792
  0.019  -0.000   0.006   0.006  -0.001 -63.930   0.007  -0.002
  0.004   0.004  -0.005   8.531   0.002  -0.017   4.984   0.002
 -0.005  -0.005   0.005   0.002   8.534   0.009   0.002   4.988
  0.003  -0.007   0.013  -0.017   0.009   8.533  -0.018   0.010
  0.006   0.009  -0.014   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.000   0.000   0.001   0.001   0.000   0.001
 -0.003  -0.001   0.001  -0.001  -0.005  -0.005  -0.001  -0.004
 -0.001  -0.005   0.008   0.001   0.015  -0.004   0.001   0.013
 -0.006  -0.001   0.002  -0.002  -0.002   0.011  -0.002  -0.002
  0.007  -0.004  -0.013  -0.007  -0.001  -0.002  -0.005  -0.001
 -0.002   0.000   0.002   0.002  -0.002  -0.001   0.002  -0.002
  0.001   0.000   0.002   0.001   0.005   0.004   0.001   0.005
 -0.005   0.003   0.006  -0.001  -0.008   0.004  -0.001  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.012   0.008   0.003   0.000   0.001   0.001  -0.000
  0.003   0.002  -0.002   0.001  -0.000   0.000  -0.000   0.000
  0.001   0.002  -0.001  -0.000  -0.000  -0.002  -0.001  -0.001
  0.013   0.005  -0.003   0.000   0.002   0.002  -0.000  -0.001
  0.001   0.002  -0.002   0.000   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.001  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.003  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.004  -0.001   0.002
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.000   0.004   0.004   0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.051  -0.001  -0.067   0.104   0.070   0.071  -0.111  -0.075  -0.002   0.003   0.002  -0.040   0.007   0.005   0.014
  0.005  -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  -0.067   0.000   1.976  -0.007  -0.005   0.002   0.008   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.006
 -0.001   0.104  -0.000  -0.007   1.997  -0.000   0.008  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.062
 -0.000   0.070  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.016  -0.000   0.000   0.001  -0.031   0.006  -0.002   0.020
 -0.000   0.071  -0.000   0.002   0.008   0.006   0.026  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.111   0.000   0.008  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001  -0.000  -0.005   0.020  -0.029  -0.067
  0.000  -0.075  -0.000   0.006   0.000  -0.016  -0.007  -0.000   0.047   0.000   0.000  -0.001   0.034  -0.007   0.003  -0.022
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.040  -0.000   0.041   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.007  -0.000   0.051  -0.018   0.006  -0.055   0.020  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.005  -0.000   0.015   0.027  -0.002  -0.016  -0.029   0.003   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.014   0.000   0.006   0.062   0.020  -0.007  -0.067  -0.022   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.015   0.027  -0.015   0.017  -0.029   0.000  -0.000   0.001   0.001  -0.002   0.000   0.004
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -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  -0.002
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   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   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.018  -0.001  -0.059   0.097   0.046   0.065  -0.106  -0.050  -0.002   0.003   0.001   0.057  -0.000  -0.006  -0.033
 -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  -0.059   0.000   0.000  -0.006  -0.006  -0.005   0.007   0.005  -0.001  -0.000  -0.000   0.007   0.029   0.006   0.003
 -0.000   0.097  -0.000  -0.006   0.009   0.006   0.007  -0.014  -0.005  -0.000  -0.000   0.000   0.004  -0.010   0.013   0.014
 -0.000   0.046   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.012   0.001   0.004   0.016
 -0.000   0.065  -0.000  -0.005   0.007   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.106   0.000   0.007  -0.014  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.015  -0.016
  0.000  -0.050  -0.000   0.005  -0.005  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.013  -0.001  -0.004  -0.018
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.057  -0.000   0.007   0.004  -0.012  -0.008  -0.004   0.013   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.000  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.006   0.000   0.006   0.013   0.004  -0.007  -0.015  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.033   0.000   0.003   0.014   0.016  -0.003  -0.016  -0.018   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.009   0.000   0.008  -0.006   0.001  -0.008   0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.002   0.001   0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
  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  -0.001  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2529: real time      0.2537
    STRESS:  cpu time      2.5563: real time      2.5631
    FORCOR:  cpu time      0.4290: real time      0.4300
    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  1004.12611  1004.12611  1004.12611
  Ewald     321.12745 -2154.98180 -4217.61386  -698.32164   174.99390 -2091.05302
  Hartree 23227.05752 21074.14359 19333.17258  -716.71935   211.44963 -2066.20917
  E(xc)   -4579.41467 -4579.37288 -4578.32268    -0.52737     0.31631    -0.29622
  Local  -38939.20616-34310.14280-30510.43162  1420.71539  -390.42489  4159.16150
  n-local   441.53895   428.16964   416.15617     7.71415    -4.51898     2.53828
  augment  3753.03690  3753.53445  3755.33193    -1.22488     0.68339    -0.81913
  Kinetic 14771.61749 14784.46754 14797.30252   -11.68234     7.40770    -3.32375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11642    -0.05614    -0.27886    -0.04604    -0.09294    -0.00151
  in kB      -0.08182    -0.03946    -0.19599    -0.03236    -0.06532    -0.00106
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.63
      direct lattice vectors                 reciprocal lattice vectors
    13.705419679  0.195976025  0.071652243     0.072374130  0.041243168 -0.000006865
    -6.682420225 11.726389655 -0.128996897    -0.001213670  0.084594611  0.000772286
     0.073933665 -0.127397700 14.071067437    -0.000379668  0.000565506  0.071074929

  length of vectors
    13.707008033 13.497392141 14.071838373     0.083300742  0.084606842  0.071078192


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.885E+03 0.479E+03 -.635E+03   0.883E+03 -.477E+03 0.632E+03   0.163E+01 -.225E+01 0.339E+01
   -.434E+02 0.267E+03 0.234E+03   0.367E+02 -.265E+03 -.232E+03   0.673E+01 -.131E+01 -.190E+01
   -.546E+02 -.243E+03 -.186E+03   0.540E+02 0.255E+03 0.188E+03   0.574E+00 -.116E+02 -.186E+01
   -.123E+03 -.297E+03 0.259E+03   0.123E+03 0.302E+03 -.258E+03   -.541E+00 -.436E+01 -.662E+00
   0.243E+03 0.233E+03 -.141E+02   -.239E+03 -.235E+03 0.910E+01   -.369E+01 0.240E+01 0.500E+01
   -.375E+02 -.289E+03 -.231E+03   0.350E+02 0.289E+03 0.233E+03   0.246E+01 -.620E-01 -.150E+01
   -.280E+03 -.145E+03 0.212E+03   0.283E+03 0.146E+03 -.214E+03   -.233E+01 -.157E+01 0.181E+01
   -.168E+02 0.365E+03 0.285E+03   0.674E+01 -.357E+03 -.276E+03   0.101E+02 -.829E+01 -.850E+01
   -.358E+01 0.303E+03 0.192E+03   0.486E+01 -.301E+03 -.190E+03   -.126E+01 -.180E+01 -.159E+01
   -.146E+03 -.167E+03 0.137E+03   0.145E+03 0.160E+03 -.139E+03   0.618E+00 0.713E+01 0.193E+01
   0.283E+02 0.218E+03 0.127E+03   -.157E+02 -.220E+03 -.128E+03   -.126E+02 0.155E+01 0.608E+00
   -.219E+03 -.472E+02 -.246E+03   0.227E+03 0.401E+02 0.244E+03   -.769E+01 0.710E+01 0.201E+01
   0.304E+02 -.270E+03 -.165E+03   -.355E+02 0.267E+03 0.165E+03   0.509E+01 0.337E+01 -.688E+00
   0.230E+03 -.739E+02 0.265E+03   -.231E+03 0.753E+02 -.256E+03   0.132E+01 -.138E+01 -.818E+01
   -.243E+03 -.136E+03 0.184E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.327E+00 0.660E+01
   0.180E+02 0.273E+03 0.258E+03   -.140E+02 -.279E+03 -.259E+03   -.404E+01 0.577E+01 0.135E+01
   -.229E+02 0.734E+02 -.272E+03   0.220E+02 -.756E+02 0.278E+03   0.900E+00 0.212E+01 -.601E+01
   -.293E+03 0.130E+03 -.222E+03   0.292E+03 -.134E+03 0.214E+03   0.422E+00 0.386E+01 0.777E+01
   0.283E+03 -.595E+02 0.288E+03   -.283E+03 0.641E+02 -.276E+03   -.381E+00 -.455E+01 -.120E+02
   0.350E+03 -.139E+03 0.146E+03   -.339E+03 0.136E+03 -.154E+03   -.108E+02 0.266E+01 0.797E+01
   -.302E+02 -.322E+03 -.212E+03   0.195E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.226E+01
   0.150E+03 0.164E+03 -.165E+03   -.153E+03 -.156E+03 0.170E+03   0.278E+01 -.780E+01 -.492E+01
   -.319E+01 -.310E+03 -.280E+03   0.350E+01 0.307E+03 0.268E+03   -.292E+00 0.253E+01 0.121E+02
   0.132E+03 0.645E+02 -.855E+02   -.133E+03 -.629E+02 0.914E+02   0.196E+01 -.168E+01 -.618E+01
   0.888E+02 0.934E+02 -.734E+02   -.860E+02 -.979E+02 0.702E+02   -.296E+01 0.477E+01 0.342E+01
   -.511E+02 -.162E+03 -.285E+02   0.562E+02 0.164E+03 0.246E+02   -.527E+01 -.200E+01 0.405E+01
   0.833E+02 -.123E+03 0.114E+03   -.870E+02 0.126E+03 -.110E+03   0.391E+01 -.308E+01 -.421E+01
   0.890E+02 -.844E+02 0.103E+03   -.895E+02 0.847E+02 -.109E+03   0.534E+00 -.267E+00 0.625E+01
   -.353E+02 0.242E+01 -.137E+03   0.360E+02 -.123E+01 0.144E+03   -.706E+00 -.124E+01 -.645E+01
   -.936E+02 0.129E+03 -.106E+03   0.894E+02 -.128E+03 0.101E+03   0.431E+01 -.139E+01 0.571E+01
   -.638E+02 0.936E+02 -.117E+03   0.632E+02 -.943E+02 0.116E+03   0.708E+00 0.613E+00 0.157E+01
   0.981E+02 0.119E+03 0.130E+03   -.983E+02 -.119E+03 -.125E+03   0.140E+00 0.170E+00 -.526E+01
   -.103E+03 -.679E+02 0.995E+02   0.100E+03 0.722E+02 -.976E+02   0.320E+01 -.453E+01 -.208E+01
   -.928E+02 -.248E+02 0.584E+02   0.936E+02 0.218E+02 -.577E+02   -.913E+00 0.313E+01 -.732E+00
   0.144E+03 0.567E+01 -.982E+02   -.138E+03 -.108E+02 0.965E+02   -.612E+01 0.543E+01 0.167E+01
   0.528E+02 -.809E+02 0.940E+02   -.508E+02 0.807E+02 -.100E+03   -.204E+01 0.167E+00 0.649E+01
   0.829E+02 0.100E+03 -.592E+02   -.812E+02 -.955E+02 0.612E+02   -.184E+01 -.470E+01 -.212E+01
   -.141E+03 0.227E+03 -.147E+03   0.180E+03 -.225E+03 0.149E+03   -.391E+02 -.162E+01 -.251E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.976E+02   -.186E+02 0.162E+02 0.369E+01
   0.119E+03 -.115E+03 -.300E+03   -.101E+03 0.127E+03 0.322E+03   -.184E+02 -.119E+02 -.225E+02
   -.651E+02 -.245E+03 0.353E+03   0.805E+02 0.251E+03 -.379E+03   -.155E+02 -.582E+01 0.255E+02
   0.256E+03 -.334E+01 0.355E+03   -.265E+03 0.218E+02 -.379E+03   0.852E+01 -.185E+02 0.237E+02
   0.158E+02 -.882E+02 -.280E+03   0.742E+01 0.101E+03 0.302E+03   -.233E+02 -.125E+02 -.221E+02
   -.844E+02 -.131E+03 0.263E+03   0.106E+03 0.113E+03 -.278E+03   -.216E+02 0.188E+02 0.152E+02
   0.786E+02 -.164E+03 -.183E+03   -.489E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.462E+01
   0.249E+03 -.230E+03 0.159E+03   -.269E+03 0.247E+03 -.160E+03   0.200E+02 -.173E+02 0.122E+01
   0.175E+03 -.178E+03 0.124E+03   -.190E+03 0.199E+03 -.122E+03   0.141E+02 -.211E+02 -.172E+01
   -.209E+03 -.830E+02 -.962E+02   0.219E+03 0.686E+02 0.112E+03   -.922E+01 0.145E+02 -.159E+02
   -.711E+02 -.117E+03 0.310E+03   0.928E+02 0.103E+03 -.332E+03   -.217E+02 0.138E+02 0.221E+02
   0.865E+02 0.643E+02 -.333E+03   -.105E+03 -.456E+02 0.356E+03   0.185E+02 -.188E+02 -.228E+02
   -.455E+02 0.114E+03 0.281E+03   0.208E+02 -.127E+03 -.298E+03   0.248E+02 0.127E+02 0.177E+02
   0.783E+02 0.141E+03 -.371E+03   -.979E+02 -.130E+03 0.400E+03   0.197E+02 -.114E+02 -.294E+02
   -.635E+02 0.586E+02 0.140E+03   0.428E+02 -.620E+02 -.146E+03   0.208E+02 0.342E+01 0.576E+01
   0.107E+03 0.128E+03 -.339E+03   -.124E+03 -.115E+03 0.363E+03   0.173E+02 -.136E+02 -.236E+02
   0.109E+03 0.159E+03 0.437E+03   -.113E+03 -.168E+03 -.462E+03   0.419E+01 0.907E+01 0.250E+02
   -.146E+03 -.720E+02 -.232E+03   0.143E+03 0.704E+02 0.254E+03   0.289E+01 0.164E+01 -.218E+02
   -.598E+02 -.155E+03 -.147E+03   0.555E+02 0.158E+03 0.158E+03   0.438E+01 -.289E+01 -.112E+02
   0.345E+03 0.979E+02 0.160E+03   -.368E+03 -.127E+03 -.164E+03   0.233E+02 0.294E+02 0.410E+01
   -.740E+02 0.477E+03 0.381E+02   0.908E+02 -.505E+03 -.322E+02   -.169E+02 0.276E+02 -.590E+01
   -.342E+03 -.299E+03 0.711E+02   0.351E+03 0.321E+03 -.586E+02   -.930E+01 -.214E+02 -.125E+02
   0.344E+03 0.637E+02 0.124E+03   -.369E+03 -.881E+02 -.122E+03   0.255E+02 0.244E+02 -.162E+01
   -.168E+03 0.220E+03 0.167E+02   0.203E+03 -.234E+03 -.153E+02   -.351E+02 0.144E+02 -.137E+01
   0.389E+03 -.131E+03 -.843E+02   -.415E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.240E+02
   -.696E+02 0.405E+03 -.811E+02   0.917E+02 -.425E+03 0.988E+02   -.222E+02 0.197E+02 -.178E+02
   0.721E+02 -.405E+03 0.670E+02   -.956E+02 0.419E+03 -.886E+02   0.237E+02 -.138E+02 0.216E+02
   -.295E+03 0.135E+03 -.678E+02   0.322E+03 -.124E+03 0.535E+02   -.270E+02 -.106E+02 0.143E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.529E+02   0.350E+02 -.146E+02 0.493E+01
   0.623E+02 -.368E+03 0.603E+02   -.881E+02 0.386E+03 -.775E+02   0.258E+02 -.182E+02 0.173E+02
   -.345E+03 -.308E+03 -.245E+03   0.360E+03 0.326E+03 0.261E+03   -.148E+02 -.185E+02 -.162E+02
   -.376E+03 0.255E+02 -.433E+02   0.403E+03 -.577E+01 0.342E+02   -.275E+02 -.198E+02 0.914E+01
   0.366E+03 0.288E+03 0.285E+02   -.370E+03 -.316E+03 -.364E+02   0.428E+01 0.282E+02 0.795E+01
   0.829E+02 0.187E+03 0.137E+03   -.836E+02 -.192E+03 -.147E+03   0.775E+00 0.480E+01 0.102E+02
   0.452E+02 0.211E+03 0.136E+03   -.670E+02 -.204E+03 -.131E+03   0.218E+02 -.715E+01 -.473E+01
   -.950E+02 -.253E+03 -.251E+03   0.105E+03 0.263E+03 0.260E+03   -.977E+01 -.916E+01 -.834E+01
   -.763E+02 -.334E+03 -.380E+03   0.783E+02 0.349E+03 0.399E+03   -.198E+01 -.157E+02 -.186E+02
   0.202E+03 0.171E+03 -.309E+03   -.231E+03 -.154E+03 0.330E+03   0.285E+02 -.170E+02 -.210E+02
   -.970E+02 0.194E+03 0.378E+03   0.850E+02 -.204E+03 -.408E+03   0.120E+02 0.974E+01 0.301E+02
   -.668E+02 -.265E+03 0.410E+03   0.762E+02 0.264E+03 -.441E+03   -.942E+01 0.362E+00 0.310E+02
   0.650E+02 0.311E+03 -.310E+03   -.737E+02 -.313E+03 0.342E+03   0.872E+01 0.234E+01 -.315E+02
   0.505E+02 0.367E+03 0.264E+03   -.516E+02 -.386E+03 -.275E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.977E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.149E+02 0.101E+02 -.310E+02
   -.926E+02 -.852E+02 0.327E+03   0.108E+03 0.633E+02 -.352E+03   -.155E+02 0.220E+02 0.248E+02
   -.350E+03 -.843E+02 0.433E+03   0.368E+03 0.852E+02 -.456E+03   -.182E+02 -.878E+00 0.234E+02
   -.228E+02 -.224E+03 -.330E+03   0.476E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.292E+02
   0.864E+02 0.324E+03 0.432E+03   -.939E+02 -.339E+03 -.454E+03   0.755E+01 0.150E+02 0.228E+02
   0.160E+03 -.464E+02 0.321E+03   -.150E+03 0.689E+02 -.338E+03   -.100E+02 -.226E+02 0.172E+02
   -.361E+02 -.674E+02 -.411E+03   0.259E+02 0.478E+02 0.433E+03   0.103E+02 0.196E+02 -.220E+02
   0.246E+03 -.695E+02 0.257E+03   -.244E+03 0.960E+02 -.268E+03   -.206E+01 -.266E+02 0.112E+02
   0.561E+02 0.459E+02 0.311E+03   -.366E+02 -.266E+02 -.324E+03   -.195E+02 -.193E+02 0.131E+02
   -.853E+02 -.410E+02 -.337E+03   0.695E+02 0.222E+02 0.355E+03   0.159E+02 0.188E+02 -.183E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.127E+03 0.296E+03   0.942E+00 0.266E+02 -.151E+02
   0.333E+03 -.356E+03 0.127E+03   -.354E+03 0.372E+03 -.135E+03   0.209E+02 -.165E+02 0.820E+01
   0.197E+03 -.409E+03 0.716E+02   -.204E+03 0.431E+03 -.746E+02   0.787E+01 -.217E+02 0.310E+01
   0.801E+02 0.205E+03 -.176E+03   -.751E+02 -.209E+03 0.172E+03   -.494E+01 0.371E+01 0.470E+01
   -.128E+03 -.109E+03 -.192E+03   0.129E+03 0.110E+03 0.188E+03   -.130E+01 -.873E+00 0.392E+01
   0.106E+03 0.167E+03 -.535E+02   -.110E+03 -.161E+03 0.267E+02   0.374E+01 -.564E+01 0.268E+02
   0.292E+03 0.219E+03 -.107E+03   -.314E+03 -.234E+03 0.846E+02   0.213E+02 0.146E+02 0.223E+02
   -.302E+03 -.342E+02 -.679E+02   0.319E+03 0.424E+02 0.433E+02   -.173E+02 -.827E+01 0.247E+02
   -.336E+03 -.350E+02 -.326E+02   0.352E+03 0.480E+02 0.342E+01   -.157E+02 -.131E+02 0.292E+02
   0.129E+03 -.314E+03 -.277E+02   -.136E+03 0.330E+03 0.751E+00   0.732E+01 -.164E+02 0.270E+02
   0.318E+03 0.228E+02 0.403E+02   -.335E+03 -.344E+02 -.118E+02   0.171E+02 0.116E+02 -.285E+02
   0.566E+02 0.243E+03 0.602E+02   -.549E+02 -.253E+03 -.318E+02   -.178E+01 0.107E+02 -.284E+02
   0.292E+03 0.436E+02 0.215E+03   -.305E+03 -.513E+02 -.212E+03   0.132E+02 0.772E+01 -.293E+01
   0.291E+03 0.287E+02 0.733E+01   -.321E+03 -.381E+02 -.124E+02   0.297E+02 0.943E+01 0.505E+01
   -.309E+03 0.370E+03 -.100E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.770E+01
   -.181E+03 0.472E+03 -.527E+02   0.188E+03 -.495E+03 0.586E+02   -.711E+01 0.236E+02 -.584E+01
   -.189E+03 -.210E+03 0.804E+02   0.201E+03 0.212E+03 -.552E+02   -.122E+02 -.200E+01 -.252E+02
   -.246E+03 -.249E+03 0.607E+02   0.265E+03 0.263E+03 -.395E+02   -.199E+02 -.141E+02 -.213E+02
   0.285E+02 -.336E+02 -.906E+02   -.381E+02 0.235E+02 0.939E+02   0.967E+01 0.102E+02 -.336E+01
 -----------------------------------------------------------------------------------------------
   -.100E+02 0.224E+01 0.829E+01   -.796E-12 -.615E-12 -.540E-12   0.103E+02 -.224E+01 -.823E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62538      4.78116      9.63109         0.024211     -0.057509      0.046736
     -1.38541      5.16207      7.63740         0.013470     -0.019009     -0.021209
     12.10551      2.86936      1.46731         0.012702     -0.050143      0.001210
      3.09330      7.77723      7.84261        -0.044417      0.004402      0.005560
      3.96877      3.91243      6.22039         0.014285      0.002296      0.008096
     -1.28075     10.43379     10.78831        -0.034141     -0.024394      0.006116
      8.39658      6.67994      3.11063        -0.010070     -0.007264      0.002136
      8.32958      1.44298      3.12361         0.008468     -0.050120     -0.056020
      8.59742      9.02403     12.71132         0.010663     -0.004892      0.007933
     -3.77762     11.45977     12.60189        -0.031677      0.042335     -0.001082
      5.53344      8.84062     12.51014        -0.013185     -0.018115     -0.012161
      8.48197      9.24526      1.66037         0.038263      0.009014      0.022930
      1.60277      2.80514      1.54608        -0.030763     -0.030145      0.007355
     -1.38914      2.60979     12.49242         0.007584     -0.006010      0.000403
      9.81269      4.13595      3.22587         0.008823      0.047129      0.074840
      5.35516      1.36453      2.98040        -0.016343      0.033167     -0.007164
      1.62262      5.09440     10.94421         0.039219      0.013924      0.016613
      8.56710      1.23994      6.15564        -0.005084      0.008282      0.058774
     -1.35068     10.52393      7.72637        -0.004308     -0.045443     -0.056321
      5.43837      6.79006      3.14816         0.004072     -0.031305      0.005110
      1.74625     10.58555     10.91256         0.002975     -0.030134     -0.037940
     -2.71042      7.83139     10.71021        -0.016047     -0.008683     -0.057705
      8.48781      6.49611      6.30232         0.020498     -0.001618      0.008710
     -1.44915      5.05366     10.80370        -0.021672      0.015210      0.018616
      5.48775      1.38065      6.22552        -0.003509      0.018853      0.032671
      5.48995      6.61042      6.37248         0.021101     -0.010026     -0.021269
     -2.89492      7.75393      7.55643         0.026045     -0.010808     -0.016577
      3.80496      4.07272      3.08808        -0.011380      0.018913     -0.000589
      3.11761      7.80981     11.01641        -0.017210     -0.009908      0.023297
     10.06956      4.00555      6.37574         0.009148     -0.001121      0.015997
      2.93766      0.09740      1.80065         0.004022     -0.020826     -0.001369
      1.60749      5.15273      7.69011        -0.008243     -0.027777      0.003022
      1.78351     10.42273      7.70163         0.009209      0.003063      0.002407
      1.85796      2.59076     12.54175        -0.008287     -0.000559     -0.009008
      5.24867      9.27097      1.49751         0.013818      0.020361     -0.017780
      4.21643     11.69738     12.28127        -0.010767     -0.003807     -0.009643
     10.72440      0.25486      1.36451         0.002064      0.020193     -0.002712
     11.96436      1.11708      1.42310        -0.001062      0.010360     -0.002869
     -1.29546      8.80254     10.60810         0.006724     -0.011317      0.013551
     -0.04074      5.29498     11.32634         0.000520      0.013772      0.046762
     -1.86121      6.60360      7.09522         0.003888      0.000071      0.017407
      2.08068      6.58178      7.31190         0.021642      0.001422     -0.003544
      6.91184      1.62340      6.70884         0.001871     -0.008341     -0.002131
      5.03353     10.46352     12.02266        -0.007844      0.002482     -0.023939
      6.68380      9.66467      1.63488        -0.021949      0.003777      0.000879
     -5.16858     10.45412     12.60722        -0.003391     -0.002303     -0.007053
      8.48995      3.01637      3.24340        -0.011878      0.003271      0.001759
      4.95450      5.14931      6.58972        -0.003937     -0.024403      0.014096
      4.71422      2.98232      2.56548         0.001547     -0.003913      0.002411
      2.35107      9.01802     11.48025         0.008487     -0.001515     -0.022902
      0.34542     10.17380      7.31485        -0.006671     -0.000235     -0.019512
      9.15431      5.02808      7.05612         0.002040     -0.000503     -0.012884
      0.33435      2.54256     12.39759        -0.010059     -0.004139     -0.006076
      2.12025      1.31943      2.25510         0.028490     -0.040449      0.000386
      6.92637      6.50238      2.42271        -0.019929     -0.003604      0.020028
     11.17617      3.27850      2.65562         0.014827      0.011697     -0.018938
     -2.40444     10.90897     11.79455         0.033750     -0.015060     -0.037502
     -1.93906      3.67722     11.19777        -0.025894     -0.020186      0.004262
     -2.22658      3.92027      7.05136        -0.002080     -0.013662      0.005574
      4.56450      7.50565      7.25270         0.022958     -0.003300      0.004241
      4.88804      0.09612      6.73791         0.002892     -0.002592      0.001572
      4.55258      7.79847     11.46546        -0.007042     -0.014477     -0.015239
      4.73491      8.28678      2.53216        -0.008001      0.002662     -0.014160
      4.25093      0.10031      2.60042        -0.020626      0.016356     -0.004487
     -4.13363      7.59274      6.69500         0.010132      0.014561     -0.002168
      2.37938      3.73231     11.63464        -0.011713      0.015518     -0.007074
      2.40164      4.02370      2.54314        -0.003448     -0.001963     -0.009066
      2.92533     11.74520     11.50400        -0.006524      0.002575     -0.003553
      8.82073      8.21811      2.98515        -0.021396      0.031053     -0.007735
      2.40739     11.60614      7.00686         0.011468     -0.010356      0.006025
      2.50226      4.14515      6.94792         0.008434      0.015971      0.016230
     -4.07824      8.28977     11.54257        -0.002171      0.011921     -0.004048
      9.51442      0.79595      2.05849        -0.024748      0.014595     -0.005226
     -0.07134      2.95350      1.64754        -0.000773      0.014178     -0.000826
      0.16741     10.91198     11.32759         0.022174      0.009805      0.017379
     -2.36676      6.15253     11.20979        -0.035515     -0.007480      0.015721
      0.19124      4.98019      7.11287         0.008193     -0.003950      0.002059
      2.57837      9.14447      7.18633         0.011299     -0.008860     -0.002120
      4.59231      2.56295      6.83043         0.024716      0.002164      0.012267
      7.13169      8.44147     12.32653        -0.010053     -0.009285     -0.022865
      4.35364     10.58876      1.85593        -0.003168      0.009609      0.008737
      2.47853      1.31450     12.05194        -0.000213     -0.000911     -0.026172
      9.47706      5.64982      2.52409        -0.016791     -0.008039     -0.004914
      6.84965      6.71510      6.99426        -0.027887      0.000240      0.015741
      6.94194      1.02743      2.45888         0.035188      0.017727     -0.006530
     -2.21134      9.06402      7.24744         0.006045      0.011832     -0.011095
      2.42645      6.53376     11.42779         0.000674      0.027342     -0.005633
      4.34935      5.46060      2.89473        -0.008277     -0.014561      0.020323
     11.70896      1.20684     12.18851         0.001848      0.002097     -0.013822
     -4.53358     10.58948      2.01962         0.017870      0.004593     -0.016558
      9.59037      2.58850      6.62828         0.017117      0.034620     -0.009831
     11.68126      3.19970     14.09003         0.003076      0.026480     -0.012526
     -1.52298     11.06665      9.30374         0.009112      0.030860      0.052692
     -1.31833      5.04846      9.22746         0.010623      0.016733     -0.035017
      3.11772      7.80668      9.42962        -0.003009     -0.005891      0.051980
      5.37188      1.51735      4.73889         0.015525      0.021154     -0.053713
      4.82253      8.87045      0.09685         0.007542      0.018068     -0.023708
      3.27617      0.23048      0.32812         0.004225     -0.001495     -0.005215
     10.33762      4.34510      4.94682        -0.008260      0.001992      0.002349
      5.31495      7.00426      4.94091         0.004367      0.042050     -0.033351
     -3.19714      7.50099      9.00275         0.010802      0.009429     -0.003938
      1.64630      4.93160      9.16332        -0.009450      0.029121      0.053699
      3.65935      3.85400      4.66270        -0.018193     -0.002677      0.014834
      3.70197     11.61602     13.81563         0.006824     -0.004841      0.016244
     -4.78410      8.46919      0.05422        -0.013121     -0.001863      0.003854
      8.62270      0.72982      4.53312        -0.003082     -0.006427      0.040531
      2.03331     10.48961      9.18369        -0.016870     -0.007235      0.022109
      2.24293      2.93035     13.97945        -0.000964      0.000435     -0.011824
      8.15934      6.29207      4.67995        -0.004442     -0.024288     -0.015919
 -----------------------------------------------------------------------------------
    total drift:                                0.233782     -0.002506      0.061202


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78804109 eV

  energy  without entropy=    -1002.78804109  energy(sigma->0) =    -1002.78804109
 
 d Force = 0.7138738E-03[ 0.469E-03, 0.959E-03]  d Energy = 0.9959428E-03-0.282E-03
 d Force = 0.7277076E+01[ 0.728E+01, 0.728E+01]  d Ewald  = 0.7497994E+01-0.221E+00


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


    POTLOK:  cpu time      2.2446: real time      2.2506


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


 stress matrix after NEB project (eV)
     -0.11642     -0.04558     -0.00151
     -0.04604     -0.05614     -0.09358
     -0.00217     -0.09294     -0.27886
  FORCES: max atom, RMS     0.088883    0.033715
  FORCE total and by dimension    0.351994    0.074840
  Stress total and by dimension    0.340688    0.278859


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


    WAVPRE:  cpu time      0.0164: real time      0.0166
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44083.69 KBytes
  max/ min on nodes  :       1712.84        976.87

    ORTHCH:  cpu time      0.1619: real time      0.1623
    POTLOK:  cpu time      2.2507: real time      2.2564
    EDDIAG:  cpu time      0.5053: real time      0.5067
     LOOP+:  cpu time    244.0205: real time    244.6571


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.5624: real time      2.5689
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5693: real time      2.5758

 eigenvalue-minimisations  :  2850
 total energy-change (2. order) : 0.1732287E-01  (-0.5198711E+00)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63622.19844009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90408740
  PAW double counting   =     84626.83411276   -92060.11067152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.59241593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.77071830 eV

  energy without entropy =    -1002.77071830  energy(sigma->0) =    -1002.77071830


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




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


    TRIAL :  cpu time      3.0159: real time      3.0237
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0171: real time      3.0250

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1286459E-01  (-0.1286459E-01)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63622.19844009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90408740
  PAW double counting   =     84626.83411276   -92060.11067152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.60528052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78358290 eV

  energy without entropy =    -1002.78358290  energy(sigma->0) =    -1002.78358290


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




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


    TRIAL :  cpu time      3.1993: real time      3.2076
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2004: real time      3.2091

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1644385E-02  (-0.1644386E-02)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63622.19844009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90408740
  PAW double counting   =     84626.83411276   -92060.11067152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.60692491
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78522728 eV

  energy without entropy =    -1002.78522728  energy(sigma->0) =    -1002.78522728


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1454: real time      3.1538
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1463: real time      3.1551

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.5496352E-04  (-0.5496375E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0695342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63622.19844009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90408740
  PAW double counting   =     84626.83411276   -92060.11067152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.60697987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78528225 eV

  energy without entropy =    -1002.78528225  energy(sigma->0) =    -1002.78528225


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      3.2155: real time      3.2238
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      3.3539: real time      3.3631

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.9118870E-05  (-0.9118778E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1721231 magnetization      -0.0694529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63622.19844009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.90408740
  PAW double counting   =     84626.83411276   -92060.11067152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21672.60698899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78529136 eV

  energy without entropy =    -1002.78529136  energy(sigma->0) =    -1002.78529136


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4331: real time      0.4342
    SETDIJ:  cpu time      1.7918: real time      1.7964
    TRIAL :  cpu time      1.7284: real time      1.7332
    CORREC:  cpu time      3.0904: real time      3.0986
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1820: real time      7.2108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137762E-02  (-0.1352318E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1705299 magnetization      -0.0695544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63617.60961350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69640708
  PAW double counting   =     84631.30075858   -92064.86237273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.70421765
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78642913 eV

  energy without entropy =    -1002.78642913  energy(sigma->0) =    -1002.78642913


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.7914: real time      1.7956
    TRIAL :  cpu time      1.7845: real time      1.7890
    CORREC:  cpu time      3.1328: real time      3.1404
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.3098: real time      7.3277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424224E-03  (-0.8650571E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1748920 magnetization      -0.0699267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63617.50982445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69581576
  PAW double counting   =     84630.57386185   -92063.95502440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.98400938
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78657155 eV

  energy without entropy =    -1002.78657155  energy(sigma->0) =    -1002.78657155


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8284: real time      1.8327
    TRIAL :  cpu time      1.7810: real time      1.7855
    CORREC:  cpu time      3.1906: real time      3.1984
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.3822: real time      7.4006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8666441E-03  (-0.1979491E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1747613 magnetization      -0.0698099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.25825961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84166301
  PAW double counting   =     84627.30481349   -92060.73560491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.33265925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78743819 eV

  energy without entropy =    -1002.78743819  energy(sigma->0) =    -1002.78743819


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.7911: real time      1.7954
    TRIAL :  cpu time      1.7520: real time      1.7564
    CORREC:  cpu time      3.1688: real time      3.1765
    CHARGE:  cpu time      0.1457: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3137: real time      7.3316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130251E-03  (-0.1506022E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1778337 magnetization      -0.0693978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.38779605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85280831
  PAW double counting   =     84626.22355356   -92059.50555996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.36326616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78765122 eV

  energy without entropy =    -1002.78765122  energy(sigma->0) =    -1002.78765122


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4402
    SETDIJ:  cpu time      1.7820: real time      1.7862
    TRIAL :  cpu time      1.7292: real time      1.7335
    CORREC:  cpu time      3.0859: real time      3.0933
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.1765: real time      7.1943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1571735E-03  (-0.1889957E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1799380 magnetization      -0.0693019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.59276732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85833237
  PAW double counting   =     84626.16956976   -92059.58241637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.03313592
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78780839 eV

  energy without entropy =    -1002.78780839  energy(sigma->0) =    -1002.78780839


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4354
    SETDIJ:  cpu time      1.8010: real time      1.8052
    TRIAL :  cpu time      1.7732: real time      1.7776
    CORREC:  cpu time      3.1221: real time      3.1296
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1882608E-03  (-0.6977964E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1781165 magnetization      -0.0695367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.44199472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84059650
  PAW double counting   =     84626.54034632   -92060.05878729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.06076655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78799665 eV

  energy without entropy =    -1002.78799665  energy(sigma->0) =    -1002.78799665


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8125: real time      1.8168
    TRIAL :  cpu time      1.7878: real time      1.7923
    CORREC:  cpu time      3.1871: real time      3.1969
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3824: real time      7.4024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5782199E-04  (-0.4650743E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1752181 magnetization      -0.0698381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.23230571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82690536
  PAW double counting   =     84626.73541579   -92060.18044248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.33023651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78805447 eV

  energy without entropy =    -1002.78805447  energy(sigma->0) =    -1002.78805447


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




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


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.8012: real time      1.8054
    TRIAL :  cpu time      1.7698: real time      1.7741
    CORREC:  cpu time      3.1648: real time      3.1725
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3117: real time      7.3297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3537496E-04  (-0.4807165E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1712730 magnetization      -0.0698954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18032308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82003583
  PAW double counting   =     84627.20465631   -92060.60089340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.42417460
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78808985 eV

  energy without entropy =    -1002.78808985  energy(sigma->0) =    -1002.78808985


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4397: real time      0.4408
    SETDIJ:  cpu time      1.8406: real time      1.8449
    TRIAL :  cpu time      1.7372: real time      1.7415
    CORREC:  cpu time      3.0740: real time      3.0815
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2307: real time      7.2485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4347370E-04  (-0.5049118E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1672108 magnetization      -0.0695431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.07712798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81112683
  PAW double counting   =     84627.65701922   -92060.96814001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60362047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78813332 eV

  energy without entropy =    -1002.78813332  energy(sigma->0) =    -1002.78813332


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8301: real time      1.8344
    TRIAL :  cpu time      1.7566: real time      1.7609
    CORREC:  cpu time      3.1309: real time      3.1385
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.3052: real time      7.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4665877E-04  (-0.2070286E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1650423 magnetization      -0.0692779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.85158946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79688077
  PAW double counting   =     84627.95910431   -92061.17402452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.91116015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78817998 eV

  energy without entropy =    -1002.78817998  energy(sigma->0) =    -1002.78817998


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8423: real time      1.8466
    TRIAL :  cpu time      1.7873: real time      1.7917
    CORREC:  cpu time      3.1592: real time      3.1670
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.3809: real time      7.3992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2986046E-04  (-0.2271926E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1648753 magnetization      -0.0692876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.76474479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78853789
  PAW double counting   =     84628.30531417   -92061.52775733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.98216886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78820984 eV

  energy without entropy =    -1002.78820984  energy(sigma->0) =    -1002.78820984


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4788: real time      0.4799
    SETDIJ:  cpu time      1.8187: real time      1.8230
    TRIAL :  cpu time      1.7373: real time      1.7416
    CORREC:  cpu time      3.0666: real time      3.0741
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2394: real time      7.2574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3239964E-04  (-0.5361338E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1668616 magnetization      -0.0700033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.75038364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78425346
  PAW double counting   =     84628.51376524   -92061.80729305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.92119334
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78824224 eV

  energy without entropy =    -1002.78824224  energy(sigma->0) =    -1002.78824224


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4371: real time      0.4381
    SETDIJ:  cpu time      1.8236: real time      1.8279
    TRIAL :  cpu time      1.7267: real time      1.7310
    CORREC:  cpu time      3.0606: real time      3.0681
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.1868: real time      7.2043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8162513E-04  (-0.1560394E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1665788 magnetization      -0.0697712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.45647863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76344225
  PAW double counting   =     84628.25703537   -92061.70702174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.03774695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78816062 eV

  energy without entropy =    -1002.78816062  energy(sigma->0) =    -1002.78816062


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.8223: real time      1.8266
    TRIAL :  cpu time      1.7305: real time      1.7348
    CORREC:  cpu time      3.0967: real time      3.1043
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.2230: real time      7.2408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516038E-03  (-0.3093152E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1664682 magnetization      -0.0696548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.52245774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76811034
  PAW double counting   =     84628.10074097   -92061.49820319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.02911168
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78831222 eV

  energy without entropy =    -1002.78831222  energy(sigma->0) =    -1002.78831222


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.7900: real time      1.7942
    TRIAL :  cpu time      1.7879: real time      1.7924
    CORREC:  cpu time      3.1832: real time      3.1920
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3579: real time      7.3771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2719382E-04  (-0.1950236E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1665282 magnetization      -0.0696212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.60945882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77380092
  PAW double counting   =     84627.93055416   -92061.28104418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.99480058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78833941 eV

  energy without entropy =    -1002.78833941  energy(sigma->0) =    -1002.78833941


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




--------------------------------------- Iteration     13(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5237
    SETDIJ:  cpu time      1.8085: real time      1.8127
    TRIAL :  cpu time      1.7370: real time      1.7414
    CORREC:  cpu time      3.0752: real time      3.0827
    CHARGE:  cpu time      0.1692: real time      0.1696
    --------------------------------------------
      LOOP:  cpu time      7.3133: real time      7.3316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435778E-04  (-0.1251185E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1668339 magnetization      -0.0696843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.71801241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78081674
  PAW double counting   =     84627.73833686   -92061.04432956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.93777448
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78835377 eV

  energy without entropy =    -1002.78835377  energy(sigma->0) =    -1002.78835377


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




--------------------------------------- Iteration     13(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.7878: real time      1.7920
    TRIAL :  cpu time      1.7340: real time      1.7383
    CORREC:  cpu time      3.0933: real time      3.1012
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2218: real time      7.2400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256121E-04  (-0.7411400E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1671128 magnetization      -0.0696815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.78804852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78534691
  PAW double counting   =     84627.63246958   -92060.92791272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.88283066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836633 eV

  energy without entropy =    -1002.78836633  energy(sigma->0) =    -1002.78836633


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




--------------------------------------- Iteration     13(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4350
    SETDIJ:  cpu time      1.7905: real time      1.7947
    TRIAL :  cpu time      1.7585: real time      1.7629
    CORREC:  cpu time      3.1667: real time      3.1744
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.2990: real time      7.3169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7446361E-05  (-0.5410797E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1673526 magnetization      -0.0696865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.84699871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78911314
  PAW double counting   =     84627.54674445   -92060.83584548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.83399626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837378 eV

  energy without entropy =    -1002.78837378  energy(sigma->0) =    -1002.78837378


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




--------------------------------------- Iteration     13(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8057: real time      1.8099
    TRIAL :  cpu time      1.9098: real time      1.9145
    CORREC:  cpu time      3.1222: real time      3.1299
    CHARGE:  cpu time      0.1602: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.4632: real time      7.4814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5430295E-05  (-0.3955064E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1675567 magnetization      -0.0696896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.89597518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79225027
  PAW double counting   =     84627.47976294   -92060.76457096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.79245536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837921 eV

  energy without entropy =    -1002.78837921  energy(sigma->0) =    -1002.78837921


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




--------------------------------------- Iteration     13(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5080: real time      0.5092
    SETDIJ:  cpu time      1.7927: real time      1.7981
    TRIAL :  cpu time      1.7743: real time      1.7793
    CORREC:  cpu time      3.0925: real time      3.1009
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3110: real time      7.3315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3967158E-05  (-0.2968470E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1677305 magnetization      -0.0696940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.93653147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79485772
  PAW double counting   =     84627.42482885   -92060.70662954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75751783
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78838318 eV

  energy without entropy =    -1002.78838318  energy(sigma->0) =    -1002.78838318


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




--------------------------------------- Iteration     13(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5182: real time      0.5197
    SETDIJ:  cpu time      1.7906: real time      1.7953
    TRIAL :  cpu time      1.7822: real time      1.7869
    CORREC:  cpu time      3.0476: real time      3.0557
    CHARGE:  cpu time      0.1409: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.2805: real time      7.3004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2976420E-05  (-0.2282401E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1678736 magnetization      -0.0696976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.97100900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79706529
  PAW double counting   =     84627.38135976   -92060.66108168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.72732960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78838615 eV

  energy without entropy =    -1002.78838615  energy(sigma->0) =    -1002.78838615


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




--------------------------------------- Iteration     13(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4375
    SETDIJ:  cpu time      1.7800: real time      1.7846
    TRIAL :  cpu time      1.7315: real time      1.7361
    CORREC:  cpu time      3.0631: real time      3.0715
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.1540: real time      7.1730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241592E-05  (-0.1535708E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1679739 magnetization      -0.0697005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63619.99923803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79887990
  PAW double counting   =     84627.34659974   -92060.62473210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.70250699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78838839 eV

  energy without entropy =    -1002.78838839  energy(sigma->0) =    -1002.78838839


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




--------------------------------------- Iteration     13(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4500: real time      0.4510
    SETDIJ:  cpu time      1.7729: real time      1.7775
    TRIAL :  cpu time      1.8502: real time      1.8553
    CORREC:  cpu time      3.2997: real time      3.3084
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.5183: real time      7.5384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221721E-05  (-0.1114118E-05)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1680487 magnetization      -0.0697032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.01919162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80016050
  PAW double counting   =     84627.32345214   -92060.60058336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.68483636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78838962 eV

  energy without entropy =    -1002.78838962  energy(sigma->0) =    -1002.78838962


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




--------------------------------------- Iteration     13(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5063
    SETDIJ:  cpu time      1.7832: real time      1.7915
    TRIAL :  cpu time      1.7577: real time      1.7621
    CORREC:  cpu time      3.0781: real time      3.0856
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.2817: real time      7.3049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6790651E-06  (-0.8668311E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1681080 magnetization      -0.0697058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.03421962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80112470
  PAW double counting   =     84627.30687905   -92060.58327102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.67151249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839029 eV

  energy without entropy =    -1002.78839029  energy(sigma->0) =    -1002.78839029


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




--------------------------------------- Iteration     13(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4949: real time      0.4960
    SETDIJ:  cpu time      1.8182: real time      1.8225
    TRIAL :  cpu time      1.7594: real time      1.7638
    CORREC:  cpu time      3.0659: real time      3.0734
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.2766: real time      7.2946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4018075E-06  (-0.7060654E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1681570 magnetization      -0.0697084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.04632500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80190028
  PAW double counting   =     84627.29424817   -92060.57004906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.66077417
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839070 eV

  energy without entropy =    -1002.78839070  energy(sigma->0) =    -1002.78839070


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




--------------------------------------- Iteration     13(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4529
    SETDIJ:  cpu time      1.7893: real time      1.7935
    TRIAL :  cpu time      1.7336: real time      1.7379
    CORREC:  cpu time      3.1360: real time      3.1437
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.2552: real time      7.2729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536835E-06  (-0.5919231E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1681981 magnetization      -0.0697108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.05646824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80254979
  PAW double counting   =     84627.28416639   -92060.55946790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.65178007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839095 eV

  energy without entropy =    -1002.78839095  energy(sigma->0) =    -1002.78839095


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




--------------------------------------- Iteration     13(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4678
    SETDIJ:  cpu time      1.7846: real time      1.7888
    TRIAL :  cpu time      1.8501: real time      1.8547
    CORREC:  cpu time      3.1398: real time      3.1474
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.4051: real time      7.4231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670851E-06  (-0.5130383E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1682331 magnetization      -0.0697131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.06514975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80310624
  PAW double counting   =     84627.27585384   -92060.55071460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.64409593
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839112 eV

  energy without entropy =    -1002.78839112  energy(sigma->0) =    -1002.78839112


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




--------------------------------------- Iteration     13(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5026: real time      0.5038
    SETDIJ:  cpu time      1.7855: real time      1.7897
    TRIAL :  cpu time      1.7969: real time      1.8014
    CORREC:  cpu time      3.1101: real time      3.1176
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.3341: real time      7.3518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118460E-06  (-0.4659288E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1682640 magnetization      -0.0697155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.07269097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80359074
  PAW double counting   =     84627.26877309   -92060.54323615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.63743703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839123 eV

  energy without entropy =    -1002.78839123  energy(sigma->0) =    -1002.78839123


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




--------------------------------------- Iteration     13(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4363
    SETDIJ:  cpu time      1.7808: real time      1.7850
    TRIAL :  cpu time      1.8358: real time      1.8403
    CORREC:  cpu time      3.0825: real time      3.0900
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.2738: real time      7.2919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7863855E-07  (-0.4369927E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1682920 magnetization      -0.0697177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.07942401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80402428
  PAW double counting   =     84627.26251853   -92060.53661790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.63150129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839131 eV

  energy without entropy =    -1002.78839131  energy(sigma->0) =    -1002.78839131


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




--------------------------------------- Iteration     13(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4376: real time      0.4386
    SETDIJ:  cpu time      1.7897: real time      1.7939
    TRIAL :  cpu time      1.7451: real time      1.7494
    CORREC:  cpu time      3.0843: real time      3.0918
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.2191: real time      7.2368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5739275E-07  (-0.4184098E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1683181 magnetization      -0.0697197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.08559493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80442208
  PAW double counting   =     84627.25686633   -92060.53063012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.62606381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839137 eV

  energy without entropy =    -1002.78839137  energy(sigma->0) =    -1002.78839137


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




--------------------------------------- Iteration     13(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.7741: real time      1.7783
    TRIAL :  cpu time      1.7585: real time      1.7629
    CORREC:  cpu time      3.1533: real time      3.1610
    CHARGE:  cpu time      0.1690: real time      0.1694
    --------------------------------------------
      LOOP:  cpu time      7.3150: real time      7.3332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4754111E-07  (-0.4064662E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1683429 magnetization      -0.0697216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.09136951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80479458
  PAW double counting   =     84627.25168411   -92060.52513449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.62097518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839141 eV

  energy without entropy =    -1002.78839141  energy(sigma->0) =    -1002.78839141


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




--------------------------------------- Iteration     13(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5136: real time      0.5148
    SETDIJ:  cpu time      1.8265: real time      1.8308
    TRIAL :  cpu time      1.8493: real time      1.8539
    CORREC:  cpu time      3.0956: real time      3.1032
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4240: real time      7.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4713365E-07  (-0.3983952E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1683666 magnetization      -0.0697234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.09685775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80514864
  PAW double counting   =     84627.24688423   -92060.52003934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.61613633
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839146 eV

  energy without entropy =    -1002.78839146  energy(sigma->0) =    -1002.78839146


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




--------------------------------------- Iteration     13(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.7781: real time      1.7823
    TRIAL :  cpu time      1.7937: real time      1.7982
    CORREC:  cpu time      3.0950: real time      3.1025
    CHARGE:  cpu time      0.1367: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.2378: real time      7.2558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5314359E-07  (-0.3948171E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1683896 magnetization      -0.0697250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.10212366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80548839
  PAW double counting   =     84627.24240527   -92060.51527875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.61149185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839151 eV

  energy without entropy =    -1002.78839151  energy(sigma->0) =    -1002.78839151


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




--------------------------------------- Iteration     13(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4431: real time      0.4441
    SETDIJ:  cpu time      1.7719: real time      1.7761
    TRIAL :  cpu time      1.7259: real time      1.7301
    CORREC:  cpu time      3.0855: real time      3.0930
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1646: real time      7.1821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6650225E-07  (-0.3946697E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1684120 magnetization      -0.0697264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.10723153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80581797
  PAW double counting   =     84627.23818262   -92060.51078670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60698301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839158 eV

  energy without entropy =    -1002.78839158  energy(sigma->0) =    -1002.78839158


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




--------------------------------------- Iteration     13(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.7742: real time      1.7783
    TRIAL :  cpu time      1.8084: real time      1.8128
    CORREC:  cpu time      3.1156: real time      3.1232
    CHARGE:  cpu time      0.1372: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.2711: real time      7.2891

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8630741E-07  (-0.3968664E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1684341 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.11222962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80614053
  PAW double counting   =     84627.23416232   -92060.50650647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.60256750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839167 eV

  energy without entropy =    -1002.78839167  energy(sigma->0) =    -1002.78839167


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




--------------------------------------- Iteration     13(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8128: real time      1.8171
    TRIAL :  cpu time      1.8473: real time      1.8524
    CORREC:  cpu time      3.1357: real time      3.1433
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3721: real time      7.3909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120643E-06  (-0.3983644E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1684558 magnetization      -0.0697289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.11715067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80645826
  PAW double counting   =     84627.23031258   -92060.50240469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.59821634
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839178 eV

  energy without entropy =    -1002.78839178  energy(sigma->0) =    -1002.78839178


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




--------------------------------------- Iteration     13(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4373
    SETDIJ:  cpu time      1.7737: real time      1.7779
    TRIAL :  cpu time      1.7851: real time      1.7895
    CORREC:  cpu time      3.1178: real time      3.1254
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2518: real time      7.2694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364824E-06  (-0.3979758E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1684771 magnetization      -0.0697300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.12198913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80677078
  PAW double counting   =     84627.22663849   -92060.49848862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.59393252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839191 eV

  energy without entropy =    -1002.78839191  energy(sigma->0) =    -1002.78839191


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




--------------------------------------- Iteration     13(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.8161: real time      1.8204
    TRIAL :  cpu time      1.7292: real time      1.7334
    CORREC:  cpu time      3.0520: real time      3.0594
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1696: real time      7.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563167E-06  (-0.3927806E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1684979 magnetization      -0.0697310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.12672765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80707691
  PAW double counting   =     84627.22314932   -92060.49476800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.58973173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839207 eV

  energy without entropy =    -1002.78839207  energy(sigma->0) =    -1002.78839207


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




--------------------------------------- Iteration     13(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4378
    SETDIJ:  cpu time      1.8022: real time      1.8064
    TRIAL :  cpu time      1.7849: real time      1.7893
    CORREC:  cpu time      3.1218: real time      3.1293
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.2927: real time      7.3105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1685839E-06  (-0.3829188E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1685178 magnetization      -0.0697318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.13131837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80737357
  PAW double counting   =     84627.21988555   -92060.49128526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.58565682
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839224 eV

  energy without entropy =    -1002.78839224  energy(sigma->0) =    -1002.78839224


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




--------------------------------------- Iteration     13(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.7965: real time      1.8007
    TRIAL :  cpu time      1.8371: real time      1.8417
    CORREC:  cpu time      3.1730: real time      3.1807
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4158: real time      7.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1727312E-06  (-0.3697802E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1685368 magnetization      -0.0697324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.13572392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80765824
  PAW double counting   =     84627.21688119   -92060.48807533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.58174167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839241 eV

  energy without entropy =    -1002.78839241  energy(sigma->0) =    -1002.78839241


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




--------------------------------------- Iteration     13(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.7712: real time      1.7753
    TRIAL :  cpu time      1.8230: real time      1.8275
    CORREC:  cpu time      3.1898: real time      3.1976
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3564: real time      7.3745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1698645E-06  (-0.3546844E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1685549 magnetization      -0.0697329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.13991442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80792904
  PAW double counting   =     84627.21414380   -92060.48514680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.57801329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839258 eV

  energy without entropy =    -1002.78839258  energy(sigma->0) =    -1002.78839258


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




--------------------------------------- Iteration     13(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.7999: real time      1.8041
    TRIAL :  cpu time      1.7274: real time      1.7317
    CORREC:  cpu time      3.0673: real time      3.0748
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1689: real time      7.1866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1622102E-06  (-0.3376560E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1685720 magnetization      -0.0697333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.14387476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80818496
  PAW double counting   =     84627.21167749   -92060.48250261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.57448692
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839274 eV

  energy without entropy =    -1002.78839274  energy(sigma->0) =    -1002.78839274


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




--------------------------------------- Iteration     13(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4346
    SETDIJ:  cpu time      1.7937: real time      1.7980
    TRIAL :  cpu time      1.7773: real time      1.7817
    CORREC:  cpu time      3.1029: real time      3.1104
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.2525: real time      7.2705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1493609E-06  (-0.3216581E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1685882 magnetization      -0.0697337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.14760040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80842564
  PAW double counting   =     84627.20948087   -92060.48014204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.57116604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839289 eV

  energy without entropy =    -1002.78839289  energy(sigma->0) =    -1002.78839289


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




--------------------------------------- Iteration     13(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4679
    SETDIJ:  cpu time      1.7868: real time      1.7910
    TRIAL :  cpu time      1.7995: real time      1.8040
    CORREC:  cpu time      3.1636: real time      3.1756
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374283E-06  (-0.3045196E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686035 magnetization      -0.0697339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.15111380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80865241
  PAW double counting   =     84627.20752678   -92060.47803705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.56803046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839303 eV

  energy without entropy =    -1002.78839303  energy(sigma->0) =    -1002.78839303


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




--------------------------------------- Iteration     13(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4367
    SETDIJ:  cpu time      1.7799: real time      1.7845
    TRIAL :  cpu time      1.7423: real time      1.7472
    CORREC:  cpu time      3.1444: real time      3.1526
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2407: real time      7.2600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233129E-06  (-0.2855908E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686178 magnetization      -0.0697342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.15441322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80886513
  PAW double counting   =     84627.20580921   -92060.47618162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.56508174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839315 eV

  energy without entropy =    -1002.78839315  energy(sigma->0) =    -1002.78839315


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




--------------------------------------- Iteration     13(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.7896: real time      1.7942
    TRIAL :  cpu time      1.7337: real time      1.7386
    CORREC:  cpu time      3.0582: real time      3.0662
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1625: real time      7.1819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1043663E-06  (-0.2667854E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686312 magnetization      -0.0697343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.15748538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80906293
  PAW double counting   =     84627.20431836   -92060.47456513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.56233312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839326 eV

  energy without entropy =    -1002.78839326  energy(sigma->0) =    -1002.78839326


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




--------------------------------------- Iteration     13(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4361
    SETDIJ:  cpu time      1.7995: real time      1.8040
    TRIAL :  cpu time      1.7299: real time      1.7348
    CORREC:  cpu time      3.1502: real time      3.1585
    CHARGE:  cpu time      0.1629: real time      0.1633
    --------------------------------------------
      LOOP:  cpu time      7.2781: real time      7.2979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8470670E-07  (-0.2469497E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686437 magnetization      -0.0697345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.16034085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80924646
  PAW double counting   =     84627.20303151   -92060.47316446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55977508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839334 eV

  energy without entropy =    -1002.78839334  energy(sigma->0) =    -1002.78839334


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




--------------------------------------- Iteration     13(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4569
    SETDIJ:  cpu time      1.7805: real time      1.7851
    TRIAL :  cpu time      1.8081: real time      1.8131
    CORREC:  cpu time      3.1678: real time      3.1823
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.3545: real time      7.3805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6308255E-07  (-0.2290069E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686553 magnetization      -0.0697345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.16298198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80941579
  PAW double counting   =     84627.20193872   -92060.47196947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55740555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839341 eV

  energy without entropy =    -1002.78839341  energy(sigma->0) =    -1002.78839341


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




--------------------------------------- Iteration     13(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4476
    SETDIJ:  cpu time      1.7870: real time      1.7916
    TRIAL :  cpu time      1.7281: real time      1.7329
    CORREC:  cpu time      3.1020: real time      3.1101
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.2033: real time      7.2223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4100730E-07  (-0.2149206E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686662 magnetization      -0.0697346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.16543515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80957255
  PAW double counting   =     84627.20101604   -92060.47095481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55520115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839345 eV

  energy without entropy =    -1002.78839345  energy(sigma->0) =    -1002.78839345


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




--------------------------------------- Iteration     13(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4350
    SETDIJ:  cpu time      1.7979: real time      1.8023
    TRIAL :  cpu time      1.7278: real time      1.7327
    CORREC:  cpu time      3.0591: real time      3.0672
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.1573: real time      7.1767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2636807E-07  (-0.2045443E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686767 magnetization      -0.0697346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.16775071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80971990
  PAW double counting   =     84627.20023820   -92060.47009336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55311658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839347 eV

  energy without entropy =    -1002.78839347  energy(sigma->0) =    -1002.78839347


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




--------------------------------------- Iteration     13(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4344: real time      0.4356
    SETDIJ:  cpu time      1.7784: real time      1.7828
    TRIAL :  cpu time      1.7263: real time      1.7311
    CORREC:  cpu time      3.1146: real time      3.1227
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      7.1961: real time      7.2154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1875742E-07  (-0.1979368E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686870 magnetization      -0.0697346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.16997070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80986050
  PAW double counting   =     84627.19958089   -92060.46935855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55111471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839349 eV

  energy without entropy =    -1002.78839349  energy(sigma->0) =    -1002.78839349


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




--------------------------------------- Iteration     13(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4655
    SETDIJ:  cpu time      1.7857: real time      1.7903
    TRIAL :  cpu time      1.7541: real time      1.7587
    CORREC:  cpu time      3.1663: real time      3.1749
    CHARGE:  cpu time      0.1686: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.3395: real time      7.3624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709850E-07  (-0.1945907E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1686971 magnetization      -0.0697345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.17213509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80999693
  PAW double counting   =     84627.19902338   -92060.46872788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.54915993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839351 eV

  energy without entropy =    -1002.78839351  energy(sigma->0) =    -1002.78839351


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




--------------------------------------- Iteration     13(  58)  ---------------------------------------


    POTLOK:  cpu time      0.5156: real time      0.5168
    SETDIJ:  cpu time      1.7954: real time      1.8000
    TRIAL :  cpu time      1.7246: real time      1.7294
    CORREC:  cpu time      3.0980: real time      3.1062
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.2777: real time      7.2969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2217712E-07  (-0.1937269E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687074 magnetization      -0.0697344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.17428110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81013149
  PAW double counting   =     84627.19855784   -92060.46819198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.54721887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839353 eV

  energy without entropy =    -1002.78839353  energy(sigma->0) =    -1002.78839353


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




--------------------------------------- Iteration     13(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5108: real time      0.5122
    SETDIJ:  cpu time      1.7781: real time      1.7825
    TRIAL :  cpu time      1.7444: real time      1.7492
    CORREC:  cpu time      3.0889: real time      3.0971
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2605: real time      7.2799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3297464E-07  (-0.1950369E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687177 magnetization      -0.0697342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.17643495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81026589
  PAW double counting   =     84627.19817678   -92060.46774222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.54526815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839356 eV

  energy without entropy =    -1002.78839356  energy(sigma->0) =    -1002.78839356


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




--------------------------------------- Iteration     13(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4373
    SETDIJ:  cpu time      1.7760: real time      1.7806
    TRIAL :  cpu time      1.7228: real time      1.7273
    CORREC:  cpu time      3.0931: real time      3.1012
    CHARGE:  cpu time      0.1456: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.1744: real time      7.1938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4761387E-07  (-0.1985981E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687283 magnetization      -0.0697340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.17862118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81040162
  PAW double counting   =     84627.19788227   -92060.46737980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.54328561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839361 eV

  energy without entropy =    -1002.78839361  energy(sigma->0) =    -1002.78839361


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




--------------------------------------- Iteration     13(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.7786: real time      1.7832
    TRIAL :  cpu time      1.8328: real time      1.8378
    CORREC:  cpu time      3.3096: real time      3.3183
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.5117: real time      7.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6637129E-07  (-0.2045921E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687393 magnetization      -0.0697337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18086065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81054007
  PAW double counting   =     84627.19766908   -92060.46709869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.54125257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839368 eV

  energy without entropy =    -1002.78839368  energy(sigma->0) =    -1002.78839368


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




--------------------------------------- Iteration     13(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5062
    SETDIJ:  cpu time      1.7837: real time      1.7882
    TRIAL :  cpu time      1.7308: real time      1.7356
    CORREC:  cpu time      3.0863: real time      3.0944
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.2506: real time      7.2702

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9055657E-07  (-0.2079439E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687505 magnetization      -0.0697333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18318044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81068288
  PAW double counting   =     84627.19754739   -92060.46690809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53914459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839377 eV

  energy without entropy =    -1002.78839377  energy(sigma->0) =    -1002.78839377


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




--------------------------------------- Iteration     13(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5138: real time      0.5153
    SETDIJ:  cpu time      1.7819: real time      1.7865
    TRIAL :  cpu time      1.7311: real time      1.7356
    CORREC:  cpu time      3.0666: real time      3.0749
    CHARGE:  cpu time      0.1378: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2322: real time      7.2517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1118606E-06  (-0.1992535E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687614 magnetization      -0.0697329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18555101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81082825
  PAW double counting   =     84627.19753166   -92060.46682356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53698830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839388 eV

  energy without entropy =    -1002.78839388  energy(sigma->0) =    -1002.78839388


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




--------------------------------------- Iteration     13(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4363
    SETDIJ:  cpu time      1.7908: real time      1.7955
    TRIAL :  cpu time      1.7315: real time      1.7363
    CORREC:  cpu time      3.0868: real time      3.0949
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.1876: real time      7.2070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114240E-06  (-0.1815996E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687712 magnetization      -0.0697325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18783569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81096775
  PAW double counting   =     84627.19762993   -92060.46685726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53490780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839399 eV

  energy without entropy =    -1002.78839399  energy(sigma->0) =    -1002.78839399


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




--------------------------------------- Iteration     13(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4588
    SETDIJ:  cpu time      1.8151: real time      1.8198
    TRIAL :  cpu time      1.8103: real time      1.8152
    CORREC:  cpu time      3.3146: real time      3.3233
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.5470: real time      7.5670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8798088E-07  (-0.1683926E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687805 magnetization      -0.0697320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.18992705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81109496
  PAW double counting   =     84627.19782326   -92060.46699216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53300217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839408 eV

  energy without entropy =    -1002.78839408  energy(sigma->0) =    -1002.78839408


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




--------------------------------------- Iteration     13(  66)  ---------------------------------------


    POTLOK:  cpu time      0.5116: real time      0.5130
    SETDIJ:  cpu time      1.7861: real time      1.7907
    TRIAL :  cpu time      1.7416: real time      1.7461
    CORREC:  cpu time      3.0540: real time      3.0623
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2317: real time      7.2514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7187191E-07  (-0.1582847E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687892 magnetization      -0.0697316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.19188109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81121332
  PAW double counting   =     84627.19809226   -92060.46720744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53122028
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839415 eV

  energy without entropy =    -1002.78839415  energy(sigma->0) =    -1002.78839415


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




--------------------------------------- Iteration     13(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4768
    SETDIJ:  cpu time      1.7942: real time      1.7988
    TRIAL :  cpu time      1.7365: real time      1.7414
    CORREC:  cpu time      3.0793: real time      3.0875
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2241: real time      7.2437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6149639E-07  (-0.1497312E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1687975 magnetization      -0.0697311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.19373079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81132486
  PAW double counting   =     84627.19843063   -92060.46749564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52953235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839421 eV

  energy without entropy =    -1002.78839421  energy(sigma->0) =    -1002.78839421


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




--------------------------------------- Iteration     13(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4361: real time      0.4371
    SETDIJ:  cpu time      1.7862: real time      1.7908
    TRIAL :  cpu time      1.7270: real time      1.7318
    CORREC:  cpu time      3.0668: real time      3.0748
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.1734: real time      7.1926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5280890E-07  (-0.1429963E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688055 magnetization      -0.0697307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.19549007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81143053
  PAW double counting   =     84627.19882752   -92060.46784531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52792602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839427 eV

  energy without entropy =    -1002.78839427  energy(sigma->0) =    -1002.78839427


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




--------------------------------------- Iteration     13(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4394: real time      0.4407
    SETDIJ:  cpu time      1.7867: real time      1.7911
    TRIAL :  cpu time      1.8949: real time      1.9001
    CORREC:  cpu time      3.1332: real time      3.1414
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3970: real time      7.4173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4623143E-07  (-0.1374608E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688132 magnetization      -0.0697303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.19717801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81153157
  PAW double counting   =     84627.19927071   -92060.46824368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52638398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839431 eV

  energy without entropy =    -1002.78839431  energy(sigma->0) =    -1002.78839431


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




--------------------------------------- Iteration     13(  70)  ---------------------------------------


    POTLOK:  cpu time      0.5055: real time      0.5067
    SETDIJ:  cpu time      1.8028: real time      1.8075
    TRIAL :  cpu time      1.7725: real time      1.7775
    CORREC:  cpu time      3.0649: real time      3.0732
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2838: real time      7.3034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4128378E-07  (-0.1322004E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688207 magnetization      -0.0697300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.19880748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81162878
  PAW double counting   =     84627.19975795   -92060.46868814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52489455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839435 eV

  energy without entropy =    -1002.78839435  energy(sigma->0) =    -1002.78839435


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




--------------------------------------- Iteration     13(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.7850: real time      1.7897
    TRIAL :  cpu time      1.8287: real time      1.8337
    CORREC:  cpu time      3.0969: real time      3.1050
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2885: real time      7.3078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3656896E-07  (-0.1274789E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688280 magnetization      -0.0697296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20038623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81172261
  PAW double counting   =     84627.20028251   -92060.46917184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52345052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839439 eV

  energy without entropy =    -1002.78839439  energy(sigma->0) =    -1002.78839439


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




--------------------------------------- Iteration     13(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4391
    SETDIJ:  cpu time      1.7750: real time      1.7794
    TRIAL :  cpu time      1.7230: real time      1.7278
    CORREC:  cpu time      3.0746: real time      3.0828
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1487: real time      7.1677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3319292E-07  (-0.1228328E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688351 magnetization      -0.0697293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20191770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81181330
  PAW double counting   =     84627.20084910   -92060.46969928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52204892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839442 eV

  energy without entropy =    -1002.78839442  energy(sigma->0) =    -1002.78839442


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




--------------------------------------- Iteration     13(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4321: real time      0.4333
    SETDIJ:  cpu time      1.7772: real time      1.7818
    TRIAL :  cpu time      1.8319: real time      1.8367
    CORREC:  cpu time      3.0943: real time      3.1024
    CHARGE:  cpu time      0.1373: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2740: real time      7.2935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3003515E-07  (-0.1188022E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688420 magnetization      -0.0697290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20340515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81190105
  PAW double counting   =     84627.20145548   -92060.47026817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.52068676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839445 eV

  energy without entropy =    -1002.78839445  energy(sigma->0) =    -1002.78839445


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




--------------------------------------- Iteration     13(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      1.8237: real time      1.8284
    TRIAL :  cpu time      1.8014: real time      1.8064
    CORREC:  cpu time      3.1185: real time      3.1277
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.3541: real time      7.3747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718298E-07  (-0.1154402E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688487 magnetization      -0.0697288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20485472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81198626
  PAW double counting   =     84627.20209800   -92060.47087449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51935860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839448 eV

  energy without entropy =    -1002.78839448  energy(sigma->0) =    -1002.78839448


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




--------------------------------------- Iteration     13(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4356: real time      0.4366
    SETDIJ:  cpu time      1.8374: real time      1.8422
    TRIAL :  cpu time      1.8317: real time      1.8367
    CORREC:  cpu time      3.0948: real time      3.1030
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3379: real time      7.3578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2581510E-07  (-0.1121597E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688553 magnetization      -0.0697286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20627324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81206934
  PAW double counting   =     84627.20277677   -92060.47151813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51805832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839451 eV

  energy without entropy =    -1002.78839451  energy(sigma->0) =    -1002.78839451


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




--------------------------------------- Iteration     13(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4352
    SETDIJ:  cpu time      1.7786: real time      1.7832
    TRIAL :  cpu time      1.7262: real time      1.7308
    CORREC:  cpu time      3.0982: real time      3.1064
    CHARGE:  cpu time      0.1439: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.1817: real time      7.2011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427259E-07  (-0.1091358E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688618 magnetization      -0.0697283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20766072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81215031
  PAW double counting   =     84627.20349066   -92060.47219783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51678603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839453 eV

  energy without entropy =    -1002.78839453  energy(sigma->0) =    -1002.78839453


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




--------------------------------------- Iteration     13(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4355: real time      0.4366
    SETDIJ:  cpu time      1.8155: real time      1.8202
    TRIAL :  cpu time      1.8893: real time      1.8945
    CORREC:  cpu time      3.1295: real time      3.1378
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.4183: real time      7.4382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2332672E-07  (-0.1061336E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688682 magnetization      -0.0697282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.20902148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81222945
  PAW double counting   =     84627.20423455   -92060.47290838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51553777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839455 eV

  energy without entropy =    -1002.78839455  energy(sigma->0) =    -1002.78839455


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




--------------------------------------- Iteration     13(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      2.0583: real time      2.0636
    TRIAL :  cpu time      1.8661: real time      1.8727
    CORREC:  cpu time      3.2254: real time      3.2333
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.7289: real time      7.7505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2210436E-07  (-0.1031408E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688745 magnetization      -0.0697280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.21035621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81230677
  PAW double counting   =     84627.20501152   -92060.47365296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51431278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839458 eV

  energy without entropy =    -1002.78839458  energy(sigma->0) =    -1002.78839458


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




--------------------------------------- Iteration     13(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.7906: real time      1.7948
    TRIAL :  cpu time      1.8500: real time      1.8547
    CORREC:  cpu time      3.1526: real time      3.1603
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3900: real time      7.4082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091110E-07  (-0.1000058E-06)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688806 magnetization      -0.0697279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.21166396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81238224
  PAW double counting   =     84627.20582002   -92060.47442999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51311199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839460 eV

  energy without entropy =    -1002.78839460  energy(sigma->0) =    -1002.78839460


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




--------------------------------------- Iteration     13(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4374: real time      0.4384
    SETDIJ:  cpu time      1.7729: real time      1.7770
    TRIAL :  cpu time      1.8700: real time      1.8747
    CORREC:  cpu time      3.1265: real time      3.1342
    EDDIAG:  cpu time      0.4632: real time      0.4643
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.8101: real time      7.8292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944136E-07  (-0.9693955E-07)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688866 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.22579542
  Ewald energy   TEWEN  =     -6066.11002794
  -Hartree energ DENC   =    -63620.21294020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81245561
  PAW double counting   =     84627.20665738   -92060.47523679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51193969
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78839462 eV

  energy without entropy =    -1002.78839462  energy(sigma->0) =    -1002.78839462


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


  average scaling for gradient   0.8045


 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 -86.7525       2 -54.8956       3 -51.8266       4 -55.2402       5 -55.1965
       6 -50.7560       7 -50.6263       8 -52.0968       9 -50.2707      10-103.7044
      11-105.2060      12-103.9189      13-104.8391      14-105.3960      15-103.9574
      16-105.2442      17-106.3403      18-105.7804      19-105.4214      20-105.5144
      21-105.3715      22-104.2959      23-105.5005      24 -85.3725      25 -85.5069
      26 -86.4072      27 -85.2956      28 -85.3637      29 -85.7406      30 -85.2858
      31 -83.7946      32 -87.3168      33 -85.5794      34 -84.4529      35 -85.3124
      36 -85.5310      37 -86.2832      38-126.0331      39-122.9793      40-125.6453
      41-126.5925      42-127.8837      43-125.5883      44-125.4536      45-124.9824
      46-122.3325      47-123.4053      48-127.3983      49-125.3354      50-125.6455
      51-125.5810      52-125.3740      53-124.9143      54-124.2401      55-123.0723
      56-123.3348      57-122.5850      58-125.4197      59-126.5515      60-127.3517
      61-125.4419      62-125.5780      63-125.3626      64-124.2579      65-125.3648
      66-125.1067      67-125.1376      68-125.4556      69-122.5321      70-125.5782
      71-127.7893      72-122.5233      73-126.2402      74-123.6535      75-123.1511
      76-125.0424      77-127.6334      78-126.8612      79-126.7935      80-122.8274
      81-126.9627      82-124.3157      83-122.5716      84-126.0102      85-123.6410
      86-125.4358      87-125.9095      88-125.4477      89-125.5312      90-124.0035
      91-125.5578      92-123.7150      93-123.1264      94-126.7999      95-127.1785
      96-125.4721      97-125.3592      98-123.9611      99-124.9279     100-126.0974
     101-125.0482     102-126.9619     103-126.7899     104-127.0892     105-122.3012
     106-123.9262     107-125.6402     108-124.7094     109-123.3147
 
 
 
 E-fermi :  -0.0974     XC(G=0):  -6.7233     alpha+bet : -6.1696

 Fermi energy:        -0.0974172636

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1935      1.00000
      2    -141.1532      1.00000
      3    -140.8491      1.00000
      4    -138.0321      1.00000
      5    -137.7497      1.00000
      6    -136.6890      1.00000
      7    -136.5523      1.00000
      8    -136.2004      1.00000
      9    -113.9882      1.00000
     10    -107.1657      1.00000
     11    -106.6058      1.00000
     12    -106.3404      1.00000
     13    -106.3249      1.00000
     14    -106.2434      1.00000
     15    -106.2204      1.00000
     16    -106.1928      1.00000
     17    -106.0667      1.00000
     18    -106.0288      1.00000
     19    -105.6614      1.00000
     20    -105.1176      1.00000
     21    -104.7791      1.00000
     22    -104.7456      1.00000
     23    -104.5272      1.00000
     24     -95.4380      1.00000
     25     -95.4094      1.00000
     26     -95.3986      1.00000
     27     -95.3887      1.00000
     28     -95.3768      1.00000
     29     -95.3454      1.00000
     30     -95.0992      1.00000
     31     -95.0614      1.00000
     32     -95.0462      1.00000
     33     -92.3254      1.00000
     34     -92.2144      1.00000
     35     -92.2011      1.00000
     36     -92.0439      1.00000
     37     -91.9322      1.00000
     38     -91.9142      1.00000
     39     -90.9148      1.00000
     40     -90.9048      1.00000
     41     -90.8906      1.00000
     42     -90.7985      1.00000
     43     -90.7662      1.00000
     44     -90.7370      1.00000
     45     -90.4268      1.00000
     46     -90.4158      1.00000
     47     -90.4040      1.00000
     48     -69.9465      1.00000
     49     -69.9190      1.00000
     50     -69.8934      1.00000
     51     -66.9362      1.00000
     52     -66.8872      1.00000
     53     -66.8583      1.00000
     54     -66.3586      1.00000
     55     -66.3446      1.00000
     56     -66.2982      1.00000
     57     -66.1143      1.00000
     58     -66.0811      1.00000
     59     -66.0670      1.00000
     60     -66.0661      1.00000
     61     -66.0209      1.00000
     62     -66.0090      1.00000
     63     -66.0050      1.00000
     64     -65.9829      1.00000
     65     -65.9724      1.00000
     66     -65.9623      1.00000
     67     -65.9572      1.00000
     68     -65.9428      1.00000
     69     -65.9274      1.00000
     70     -65.9117      1.00000
     71     -65.8625      1.00000
     72     -65.8474      1.00000
     73     -65.7955      1.00000
     74     -65.7912      1.00000
     75     -65.7730      1.00000
     76     -65.7463      1.00000
     77     -65.7000      1.00000
     78     -65.4140      1.00000
     79     -65.3901      1.00000
     80     -65.3656      1.00000
     81     -64.8982      1.00000
     82     -64.8558      1.00000
     83     -64.7829      1.00000
     84     -64.5584      1.00000
     85     -64.5250      1.00000
     86     -64.5059      1.00000
     87     -64.4765      1.00000
     88     -64.4580      1.00000
     89     -64.4163      1.00000
     90     -64.2932      1.00000
     91     -64.2625      1.00000
     92     -64.2102      1.00000
     93     -26.6589      1.00000
     94     -25.8792      1.00000
     95     -25.8684      1.00000
     96     -25.3559      1.00000
     97     -25.1179      1.00000
     98     -25.0571      1.00000
     99     -25.0167      1.00000
    100     -24.8230      1.00000
    101     -24.7381      1.00000
    102     -24.7255      1.00000
    103     -24.5699      1.00000
    104     -24.5612      1.00000
    105     -24.4230      1.00000
    106     -24.1701      1.00000
    107     -23.9953      1.00000
    108     -23.8936      1.00000
    109     -23.7775      1.00000
    110     -23.4559      1.00000
    111     -23.2610      1.00000
    112     -23.1875      1.00000
    113     -23.1457      1.00000
    114     -23.1267      1.00000
    115     -23.0727      1.00000
    116     -23.0252      1.00000
    117     -22.9915      1.00000
    118     -22.9560      1.00000
    119     -22.8418      1.00000
    120     -22.8027      1.00000
    121     -22.7638      1.00000
    122     -22.6646      1.00000
    123     -22.5348      1.00000
    124     -22.4199      1.00000
    125     -22.3233      1.00000
    126     -22.2617      1.00000
    127     -22.2348      1.00000
    128     -22.1756      1.00000
    129     -22.1177      1.00000
    130     -22.1108      1.00000
    131     -22.1050      1.00000
    132     -22.0825      1.00000
    133     -22.0365      1.00000
    134     -22.0079      1.00000
    135     -21.9575      1.00000
    136     -21.9484      1.00000
    137     -21.8939      1.00000
    138     -21.7813      1.00000
    139     -21.7410      1.00000
    140     -21.7339      1.00000
    141     -21.5261      1.00000
    142     -21.3429      1.00000
    143     -21.1584      1.00000
    144     -20.8639      1.00000
    145     -20.8082      1.00000
    146     -20.7386      1.00000
    147     -20.6739      1.00000
    148     -20.6067      1.00000
    149     -20.3843      1.00000
    150     -20.3530      1.00000
    151     -19.9817      1.00000
    152     -19.9050      1.00000
    153     -19.8854      1.00000
    154     -19.8055      1.00000
    155     -19.5602      1.00000
    156     -19.3110      1.00000
    157     -19.3029      1.00000
    158     -19.1250      1.00000
    159     -18.9762      1.00000
    160     -18.8916      1.00000
    161     -18.8299      1.00000
    162     -18.7913      1.00000
    163     -18.5858      1.00000
    164     -18.4052      1.00000
    165     -15.1521      1.00000
    166     -14.3531      1.00000
    167     -14.1147      1.00000
    168     -13.9088      1.00000
    169     -13.3975      1.00000
    170     -12.9213      1.00000
    171     -12.8056      1.00000
    172     -12.6356      1.00000
    173     -12.4425      1.00000
    174     -12.3127      1.00000
    175     -12.1091      1.00000
    176     -11.9714      1.00000
    177     -11.6390      1.00000
    178     -11.6235      1.00000
    179     -11.4690      1.00000
    180     -11.3456      1.00000
    181     -10.9907      1.00000
    182     -10.8180      1.00000
    183     -10.7124      1.00000
    184     -10.6558      1.00000
    185     -10.4829      1.00000
    186     -10.4184      1.00000
    187     -10.3411      1.00000
    188     -10.2486      1.00000
    189     -10.1294      1.00000
    190     -10.0916      1.00000
    191     -10.0055      1.00000
    192      -9.8668      1.00000
    193      -9.7847      1.00000
    194      -9.6722      1.00000
    195      -9.5821      1.00000
    196      -9.4956      1.00000
    197      -9.3925      1.00000
    198      -9.3286      1.00000
    199      -9.2678      1.00000
    200      -9.1292      1.00000
    201      -9.0365      1.00000
    202      -9.0011      1.00000
    203      -8.9915      1.00000
    204      -8.9205      1.00000
    205      -8.9072      1.00000
    206      -8.8809      1.00000
    207      -8.8433      1.00000
    208      -8.7911      1.00000
    209      -8.6894      1.00000
    210      -8.6337      1.00000
    211      -8.5644      1.00000
    212      -8.5398      1.00000
    213      -8.5090      1.00000
    214      -8.3678      1.00000
    215      -8.3547      1.00000
    216      -8.2998      1.00000
    217      -8.1002      1.00000
    218      -8.0470      1.00000
    219      -7.9538      1.00000
    220      -7.8699      1.00000
    221      -7.8454      1.00000
    222      -7.7609      1.00000
    223      -7.7140      1.00000
    224      -7.6842      1.00000
    225      -7.6573      1.00000
    226      -7.5907      1.00000
    227      -7.5586      1.00000
    228      -7.5193      1.00000
    229      -7.4540      1.00000
    230      -7.4127      1.00000
    231      -7.4084      1.00000
    232      -7.3424      1.00000
    233      -7.3275      1.00000
    234      -7.2778      1.00000
    235      -7.1771      1.00000
    236      -7.0914      1.00000
    237      -7.0049      1.00000
    238      -6.8743      1.00000
    239      -6.8590      1.00000
    240      -6.8186      1.00000
    241      -6.7347      1.00000
    242      -6.6959      1.00000
    243      -6.6337      1.00000
    244      -6.5877      1.00000
    245      -6.5375      1.00000
    246      -6.5046      1.00000
    247      -6.4715      1.00000
    248      -6.4025      1.00000
    249      -6.3788      1.00000
    250      -6.3578      1.00000
    251      -6.2826      1.00000
    252      -6.2494      1.00000
    253      -6.2334      1.00000
    254      -6.1942      1.00000
    255      -6.1529      1.00000
    256      -6.1346      1.00000
    257      -6.1024      1.00000
    258      -6.0746      1.00000
    259      -6.0225      1.00000
    260      -6.0020      1.00000
    261      -5.9868      1.00000
    262      -5.9640      1.00000
    263      -5.9365      1.00000
    264      -5.9192      1.00000
    265      -5.8789      1.00000
    266      -5.8629      1.00000
    267      -5.8430      1.00000
    268      -5.8301      1.00000
    269      -5.7877      1.00000
    270      -5.7707      1.00000
    271      -5.7491      1.00000
    272      -5.7064      1.00000
    273      -5.6760      1.00000
    274      -5.6551      1.00000
    275      -5.6271      1.00000
    276      -5.6066      1.00000
    277      -5.5894      1.00000
    278      -5.5702      1.00000
    279      -5.5392      1.00000
    280      -5.5076      1.00000
    281      -5.4774      1.00000
    282      -5.4453      1.00000
    283      -5.4347      1.00000
    284      -5.4179      1.00000
    285      -5.3815      1.00000
    286      -5.3653      1.00000
    287      -5.3552      1.00000
    288      -5.3365      1.00000
    289      -5.3260      1.00000
    290      -5.2792      1.00000
    291      -5.2692      1.00000
    292      -5.2331      1.00000
    293      -5.1741      1.00000
    294      -5.1362      1.00000
    295      -5.1252      1.00000
    296      -5.0850      1.00000
    297      -5.0461      1.00000
    298      -4.9897      1.00000
    299      -4.9793      1.00000
    300      -4.9195      1.00000
    301      -4.8522      1.00000
    302      -4.8362      1.00000
    303      -4.8031      1.00000
    304      -4.7117      1.00000
    305      -4.7005      1.00000
    306      -4.6542      1.00000
    307      -4.6300      1.00000
    308      -4.5395      1.00000
    309      -4.5137      1.00000
    310      -4.4991      1.00000
    311      -4.4481      1.00000
    312      -4.4208      1.00000
    313      -4.3775      1.00000
    314      -4.3656      1.00000
    315      -4.3476      1.00000
    316      -4.3009      1.00000
    317      -4.2862      1.00000
    318      -4.2541      1.00000
    319      -4.2416      1.00000
    320      -4.1827      1.00000
    321      -4.1564      1.00000
    322      -4.1184      1.00000
    323      -4.0823      1.00000
    324      -4.0609      1.00000
    325      -4.0400      1.00000
    326      -3.9673      1.00000
    327      -3.9334      1.00000
    328      -3.9277      1.00000
    329      -3.8901      1.00000
    330      -3.8790      1.00000
    331      -3.8558      1.00000
    332      -3.8307      1.00000
    333      -3.8277      1.00000
    334      -3.8065      1.00000
    335      -3.7604      1.00000
    336      -3.7378      1.00000
    337      -3.7050      1.00000
    338      -3.6890      1.00000
    339      -3.6490      1.00000
    340      -3.6276      1.00000
    341      -3.6021      1.00000
    342      -3.5713      1.00000
    343      -3.5104      1.00000
    344      -3.4810      1.00000
    345      -3.4188      1.00000
    346      -3.3516      1.00000
    347      -3.3347      1.00000
    348      -3.2928      1.00000
    349      -3.2414      1.00000
    350      -3.1605      1.00000
    351      -3.1519      1.00000
    352      -3.0879      1.00000
    353      -3.0762      1.00000
    354      -2.9993      1.00000
    355      -2.9315      1.00000
    356      -2.9170      1.00000
    357      -2.8706      1.00000
    358      -2.8086      1.00000
    359      -2.7849      1.00000
    360      -2.7669      1.00000
    361      -2.7259      1.00000
    362      -2.6850      1.00000
    363      -2.5663      1.00000
    364      -2.5004      1.00000
    365      -2.4763      1.00000
    366      -2.4343      1.00000
    367      -2.3728      1.00000
    368      -2.3414      1.00000
    369      -2.3122      1.00000
    370      -2.2265      1.00000
    371      -2.1509      1.00000
    372      -1.8697      1.00000
    373      -1.8163      1.00000
    374      -1.7828      1.00000
    375      -1.6647      1.00000
    376      -1.6384      1.00000
    377      -1.4876      1.00000
    378      -1.4415      1.00000
    379      -1.3053      1.00000
    380      -1.0353      1.00000
    381      -0.7676      1.00000
    382      -0.7449      1.00000
    383      -0.7143      1.00000
    384      -0.7085      1.00000
    385      -0.6965      1.00000
    386      -0.4359      1.00000
    387       3.1431      0.00000
    388       3.7320      0.00000
    389       3.8437      0.00000
    390       3.9441      0.00000
    391       4.3110      0.00000
    392       4.5408      0.00000
    393       4.6322      0.00000
    394       4.7830      0.00000
    395       4.8468      0.00000
    396       4.9065      0.00000
    397       4.9494      0.00000
    398       5.0505      0.00000
    399       5.1963      0.00000
    400       5.2377      0.00000
    401       5.4559      0.00000
    402       5.4941      0.00000
    403       5.4998      0.00000
    404       5.5577      0.00000
    405       5.6678      0.00000
    406       5.7163      0.00000
    407       5.7573      0.00000
    408       5.7781      0.00000
    409       5.9137      0.00000
    410       5.9632      0.00000
    411       5.9674      0.00000
    412       6.0109      0.00000
    413       6.0422      0.00000
    414       6.0990      0.00000
    415       6.1252      0.00000
    416       6.1962      0.00000
    417       6.2144      0.00000
    418       6.2783      0.00000
    419       6.3208      0.00000
    420       6.3770      0.00000
    421       6.4132      0.00000
    422       6.4645      0.00000
    423       6.5073      0.00000
    424       6.5385      0.00000
    425       6.5900      0.00000
    426       6.6201      0.00000
    427       6.6870      0.00000
    428       6.7058      0.00000
    429       6.7794      0.00000
    430       6.8310      0.00000
    431       6.8903      0.00000
    432       6.9358      0.00000
    433       6.9517      0.00000
    434       6.9886      0.00000
    435       6.9945      0.00000
    436       7.0855      0.00000
    437       7.1006      0.00000
    438       7.1561      0.00000
    439       7.1960      0.00000
    440       7.2495      0.00000
    441       7.2726      0.00000
    442       7.2886      0.00000
    443       7.3434      0.00000
    444       7.3705      0.00000
    445       7.3925      0.00000
    446       7.4330      0.00000
    447       7.4405      0.00000
    448       7.4711      0.00000
    449       7.4916      0.00000
    450       7.5239      0.00000
    451       7.5461      0.00000
    452       7.5766      0.00000
    453       7.5857      0.00000
    454       7.6223      0.00000
    455       7.6621      0.00000
    456       7.7040      0.00000
    457       7.7515      0.00000
    458       7.7666      0.00000
    459       7.7850      0.00000
    460       7.8034      0.00000
    461       7.8310      0.00000
    462       7.8703      0.00000
    463       7.8963      0.00000
    464       7.9264      0.00000
    465       7.9483      0.00000
    466       7.9933      0.00000
    467       8.0113      0.00000
    468       8.0295      0.00000
    469       8.0960      0.00000
    470       8.1269      0.00000
    471       8.1524      0.00000
    472       8.1629      0.00000
    473       8.2124      0.00000
    474       8.2258      0.00000
    475       8.2367      0.00000
    476       8.2814      0.00000
    477       8.3077      0.00000
    478       8.3415      0.00000
    479       8.3665      0.00000
    480       8.3966      0.00000
    481       8.4240      0.00000
    482       8.4406      0.00000
    483       8.4819      0.00000
    484       8.5392      0.00000
    485       8.5894      0.00000
    486       8.6217      0.00000
    487       8.6384      0.00000
    488       8.6847      0.00000
    489       8.7036      0.00000
    490       8.7377      0.00000
    491       8.7554      0.00000
    492       8.7651      0.00000
    493       8.8006      0.00000
    494       8.8728      0.00000
    495       8.8958      0.00000
    496       8.9061      0.00000
    497       8.9513      0.00000
    498       8.9984      0.00000
    499       9.0125      0.00000
    500       9.0913      0.00000
    501       9.0993      0.00000
    502       9.1260      0.00000
    503       9.1473      0.00000
    504       9.1840      0.00000
    505       9.2079      0.00000
    506       9.2458      0.00000
    507       9.2686      0.00000
    508       9.2896      0.00000
    509       9.3503      0.00000
    510       9.4409      0.00000
    511       9.4621      0.00000
    512       9.4662      0.00000
    513       9.4867      0.00000
    514       9.5048      0.00000
    515       9.5241      0.00000
    516       9.6030      0.00000
    517       9.6287      0.00000
    518       9.6689      0.00000
    519       9.7451      0.00000
    520       9.7771      0.00000
 Fermi energy:        -0.0974172636

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1936      1.00000
      2    -141.1529      1.00000
      3    -140.8491      1.00000
      4    -138.0321      1.00000
      5    -137.7497      1.00000
      6    -136.6891      1.00000
      7    -136.5524      1.00000
      8    -136.2004      1.00000
      9    -114.0730      1.00000
     10    -107.1657      1.00000
     11    -106.6058      1.00000
     12    -106.3404      1.00000
     13    -106.3249      1.00000
     14    -106.2434      1.00000
     15    -106.2203      1.00000
     16    -106.1928      1.00000
     17    -106.0667      1.00000
     18    -106.0288      1.00000
     19    -105.6614      1.00000
     20    -105.1176      1.00000
     21    -104.7791      1.00000
     22    -104.7456      1.00000
     23    -104.5272      1.00000
     24     -95.4381      1.00000
     25     -95.4096      1.00000
     26     -95.3987      1.00000
     27     -95.3888      1.00000
     28     -95.3772      1.00000
     29     -95.3455      1.00000
     30     -95.0992      1.00000
     31     -95.0614      1.00000
     32     -95.0462      1.00000
     33     -92.3254      1.00000
     34     -92.2145      1.00000
     35     -92.2011      1.00000
     36     -92.0439      1.00000
     37     -91.9322      1.00000
     38     -91.9142      1.00000
     39     -90.9147      1.00000
     40     -90.9048      1.00000
     41     -90.8906      1.00000
     42     -90.7985      1.00000
     43     -90.7662      1.00000
     44     -90.7370      1.00000
     45     -90.4268      1.00000
     46     -90.4158      1.00000
     47     -90.4041      1.00000
     48     -69.9904      1.00000
     49     -69.9839      1.00000
     50     -69.9685      1.00000
     51     -66.9363      1.00000
     52     -66.8870      1.00000
     53     -66.8583      1.00000
     54     -66.3586      1.00000
     55     -66.3446      1.00000
     56     -66.2982      1.00000
     57     -66.1143      1.00000
     58     -66.0811      1.00000
     59     -66.0670      1.00000
     60     -66.0661      1.00000
     61     -66.0209      1.00000
     62     -66.0090      1.00000
     63     -66.0050      1.00000
     64     -65.9829      1.00000
     65     -65.9724      1.00000
     66     -65.9622      1.00000
     67     -65.9571      1.00000
     68     -65.9427      1.00000
     69     -65.9274      1.00000
     70     -65.9117      1.00000
     71     -65.8625      1.00000
     72     -65.8474      1.00000
     73     -65.7954      1.00000
     74     -65.7912      1.00000
     75     -65.7730      1.00000
     76     -65.7463      1.00000
     77     -65.6999      1.00000
     78     -65.4140      1.00000
     79     -65.3901      1.00000
     80     -65.3656      1.00000
     81     -64.8982      1.00000
     82     -64.8558      1.00000
     83     -64.7829      1.00000
     84     -64.5584      1.00000
     85     -64.5250      1.00000
     86     -64.5059      1.00000
     87     -64.4765      1.00000
     88     -64.4580      1.00000
     89     -64.4163      1.00000
     90     -64.2932      1.00000
     91     -64.2625      1.00000
     92     -64.2102      1.00000
     93     -26.6521      1.00000
     94     -25.8789      1.00000
     95     -25.8600      1.00000
     96     -25.3497      1.00000
     97     -25.1160      1.00000
     98     -25.0547      1.00000
     99     -25.0145      1.00000
    100     -24.8229      1.00000
    101     -24.7371      1.00000
    102     -24.7248      1.00000
    103     -24.5648      1.00000
    104     -24.5611      1.00000
    105     -24.4191      1.00000
    106     -24.1700      1.00000
    107     -23.9814      1.00000
    108     -23.8742      1.00000
    109     -23.7693      1.00000
    110     -23.4480      1.00000
    111     -23.2538      1.00000
    112     -23.1870      1.00000
    113     -23.1449      1.00000
    114     -23.1261      1.00000
    115     -23.0698      1.00000
    116     -23.0220      1.00000
    117     -22.9913      1.00000
    118     -22.9559      1.00000
    119     -22.8403      1.00000
    120     -22.8013      1.00000
    121     -22.7631      1.00000
    122     -22.6646      1.00000
    123     -22.5266      1.00000
    124     -22.4169      1.00000
    125     -22.3233      1.00000
    126     -22.2608      1.00000
    127     -22.2344      1.00000
    128     -22.1749      1.00000
    129     -22.1172      1.00000
    130     -22.1099      1.00000
    131     -22.1048      1.00000
    132     -22.0824      1.00000
    133     -22.0363      1.00000
    134     -22.0078      1.00000
    135     -21.9575      1.00000
    136     -21.9483      1.00000
    137     -21.8937      1.00000
    138     -21.7813      1.00000
    139     -21.7410      1.00000
    140     -21.7338      1.00000
    141     -21.5164      1.00000
    142     -21.3416      1.00000
    143     -21.1580      1.00000
    144     -20.8638      1.00000
    145     -20.8082      1.00000
    146     -20.7385      1.00000
    147     -20.6739      1.00000
    148     -20.6067      1.00000
    149     -20.3842      1.00000
    150     -20.3530      1.00000
    151     -19.9816      1.00000
    152     -19.9050      1.00000
    153     -19.8854      1.00000
    154     -19.8055      1.00000
    155     -19.5602      1.00000
    156     -19.3108      1.00000
    157     -19.3029      1.00000
    158     -19.1250      1.00000
    159     -18.9762      1.00000
    160     -18.8917      1.00000
    161     -18.8299      1.00000
    162     -18.7913      1.00000
    163     -18.5858      1.00000
    164     -18.4052      1.00000
    165     -15.1480      1.00000
    166     -14.3530      1.00000
    167     -14.1107      1.00000
    168     -13.9043      1.00000
    169     -13.3948      1.00000
    170     -12.9169      1.00000
    171     -12.8054      1.00000
    172     -12.6335      1.00000
    173     -12.4403      1.00000
    174     -12.3118      1.00000
    175     -12.1087      1.00000
    176     -11.9685      1.00000
    177     -11.6314      1.00000
    178     -11.6172      1.00000
    179     -11.4676      1.00000
    180     -11.3427      1.00000
    181     -10.9854      1.00000
    182     -10.8162      1.00000
    183     -10.7104      1.00000
    184     -10.6513      1.00000
    185     -10.4813      1.00000
    186     -10.4171      1.00000
    187     -10.3398      1.00000
    188     -10.2461      1.00000
    189     -10.1282      1.00000
    190     -10.0907      1.00000
    191     -10.0046      1.00000
    192      -9.8650      1.00000
    193      -9.7831      1.00000
    194      -9.6711      1.00000
    195      -9.5806      1.00000
    196      -9.4950      1.00000
    197      -9.3908      1.00000
    198      -9.3271      1.00000
    199      -9.2663      1.00000
    200      -9.1268      1.00000
    201      -9.0349      1.00000
    202      -8.9990      1.00000
    203      -8.9897      1.00000
    204      -8.9181      1.00000
    205      -8.9060      1.00000
    206      -8.8783      1.00000
    207      -8.8404      1.00000
    208      -8.7902      1.00000
    209      -8.6887      1.00000
    210      -8.6310      1.00000
    211      -8.5628      1.00000
    212      -8.5394      1.00000
    213      -8.5069      1.00000
    214      -8.3655      1.00000
    215      -8.3519      1.00000
    216      -8.2948      1.00000
    217      -8.0902      1.00000
    218      -8.0407      1.00000
    219      -7.9527      1.00000
    220      -7.8684      1.00000
    221      -7.8436      1.00000
    222      -7.7445      1.00000
    223      -7.7071      1.00000
    224      -7.6791      1.00000
    225      -7.6522      1.00000
    226      -7.5864      1.00000
    227      -7.5548      1.00000
    228      -7.5166      1.00000
    229      -7.4488      1.00000
    230      -7.4102      1.00000
    231      -7.4019      1.00000
    232      -7.3414      1.00000
    233      -7.3257      1.00000
    234      -7.2771      1.00000
    235      -7.1685      1.00000
    236      -7.0889      1.00000
    237      -7.0010      1.00000
    238      -6.8711      1.00000
    239      -6.8581      1.00000
    240      -6.8143      1.00000
    241      -6.7320      1.00000
    242      -6.6928      1.00000
    243      -6.6323      1.00000
    244      -6.5848      1.00000
    245      -6.5352      1.00000
    246      -6.5028      1.00000
    247      -6.4689      1.00000
    248      -6.4009      1.00000
    249      -6.3731      1.00000
    250      -6.3552      1.00000
    251      -6.2813      1.00000
    252      -6.2457      1.00000
    253      -6.2320      1.00000
    254      -6.1938      1.00000
    255      -6.1488      1.00000
    256      -6.1326      1.00000
    257      -6.0990      1.00000
    258      -6.0708      1.00000
    259      -6.0212      1.00000
    260      -5.9994      1.00000
    261      -5.9841      1.00000
    262      -5.9621      1.00000
    263      -5.9320      1.00000
    264      -5.9150      1.00000
    265      -5.8617      1.00000
    266      -5.8591      1.00000
    267      -5.8415      1.00000
    268      -5.8260      1.00000
    269      -5.7843      1.00000
    270      -5.7699      1.00000
    271      -5.7472      1.00000
    272      -5.7015      1.00000
    273      -5.6735      1.00000
    274      -5.6531      1.00000
    275      -5.6138      1.00000
    276      -5.6054      1.00000
    277      -5.5854      1.00000
    278      -5.5693      1.00000
    279      -5.5381      1.00000
    280      -5.5060      1.00000
    281      -5.4756      1.00000
    282      -5.4441      1.00000
    283      -5.4338      1.00000
    284      -5.4155      1.00000
    285      -5.3801      1.00000
    286      -5.3635      1.00000
    287      -5.3535      1.00000
    288      -5.3348      1.00000
    289      -5.3249      1.00000
    290      -5.2773      1.00000
    291      -5.2669      1.00000
    292      -5.2322      1.00000
    293      -5.1719      1.00000
    294      -5.1348      1.00000
    295      -5.1205      1.00000
    296      -5.0795      1.00000
    297      -5.0426      1.00000
    298      -4.9892      1.00000
    299      -4.9758      1.00000
    300      -4.9171      1.00000
    301      -4.8486      1.00000
    302      -4.8356      1.00000
    303      -4.7964      1.00000
    304      -4.7072      1.00000
    305      -4.6951      1.00000
    306      -4.6532      1.00000
    307      -4.6273      1.00000
    308      -4.5388      1.00000
    309      -4.5120      1.00000
    310      -4.4965      1.00000
    311      -4.4468      1.00000
    312      -4.4188      1.00000
    313      -4.3757      1.00000
    314      -4.3649      1.00000
    315      -4.3465      1.00000
    316      -4.2995      1.00000
    317      -4.2850      1.00000
    318      -4.2538      1.00000
    319      -4.2409      1.00000
    320      -4.1819      1.00000
    321      -4.1534      1.00000
    322      -4.1179      1.00000
    323      -4.0798      1.00000
    324      -4.0601      1.00000
    325      -4.0396      1.00000
    326      -3.9668      1.00000
    327      -3.9332      1.00000
    328      -3.9265      1.00000
    329      -3.8896      1.00000
    330      -3.8786      1.00000
    331      -3.8551      1.00000
    332      -3.8301      1.00000
    333      -3.8272      1.00000
    334      -3.8063      1.00000
    335      -3.7600      1.00000
    336      -3.7372      1.00000
    337      -3.7047      1.00000
    338      -3.6888      1.00000
    339      -3.6472      1.00000
    340      -3.6272      1.00000
    341      -3.6019      1.00000
    342      -3.5711      1.00000
    343      -3.5101      1.00000
    344      -3.4805      1.00000
    345      -3.4185      1.00000
    346      -3.3501      1.00000
    347      -3.3338      1.00000
    348      -3.2915      1.00000
    349      -3.2395      1.00000
    350      -3.1588      1.00000
    351      -3.1499      1.00000
    352      -3.0865      1.00000
    353      -3.0760      1.00000
    354      -2.9986      1.00000
    355      -2.9312      1.00000
    356      -2.9169      1.00000
    357      -2.8704      1.00000
    358      -2.8084      1.00000
    359      -2.7847      1.00000
    360      -2.7668      1.00000
    361      -2.7257      1.00000
    362      -2.6849      1.00000
    363      -2.5662      1.00000
    364      -2.5004      1.00000
    365      -2.4763      1.00000
    366      -2.4341      1.00000
    367      -2.3728      1.00000
    368      -2.3414      1.00000
    369      -2.3121      1.00000
    370      -2.2264      1.00000
    371      -2.1509      1.00000
    372      -1.8696      1.00000
    373      -1.8162      1.00000
    374      -1.7826      1.00000
    375      -1.6646      1.00000
    376      -1.6383      1.00000
    377      -1.4875      1.00000
    378      -1.4415      1.00000
    379      -1.3053      1.00000
    380      -1.0353      1.00000
    381      -0.5918      1.00000
    382      -0.5724      1.00000
    383      -0.5442      1.00000
    384      -0.5247      1.00000
    385      -0.5186      1.00000
    386       0.9461      0.00000
    387       3.2310      0.00000
    388       4.0199      0.00000
    389       4.1003      0.00000
    390       4.2637      0.00000
    391       4.4515      0.00000
    392       4.6810      0.00000
    393       4.8457      0.00000
    394       4.8645      0.00000
    395       4.9465      0.00000
    396       5.0122      0.00000
    397       5.0637      0.00000
    398       5.1436      0.00000
    399       5.2330      0.00000
    400       5.2659      0.00000
    401       5.4764      0.00000
    402       5.5099      0.00000
    403       5.5236      0.00000
    404       5.5680      0.00000
    405       5.6910      0.00000
    406       5.7280      0.00000
    407       5.8075      0.00000
    408       5.8551      0.00000
    409       5.9462      0.00000
    410       5.9740      0.00000
    411       6.0017      0.00000
    412       6.0383      0.00000
    413       6.0906      0.00000
    414       6.1217      0.00000
    415       6.1389      0.00000
    416       6.2222      0.00000
    417       6.2357      0.00000
    418       6.2970      0.00000
    419       6.3531      0.00000
    420       6.4029      0.00000
    421       6.4361      0.00000
    422       6.4875      0.00000
    423       6.5159      0.00000
    424       6.5621      0.00000
    425       6.6286      0.00000
    426       6.6319      0.00000
    427       6.7002      0.00000
    428       6.7374      0.00000
    429       6.8086      0.00000
    430       6.8515      0.00000
    431       6.8995      0.00000
    432       6.9508      0.00000
    433       6.9633      0.00000
    434       6.9952      0.00000
    435       7.0003      0.00000
    436       7.0939      0.00000
    437       7.1211      0.00000
    438       7.1701      0.00000
    439       7.2126      0.00000
    440       7.2598      0.00000
    441       7.2975      0.00000
    442       7.2984      0.00000
    443       7.3489      0.00000
    444       7.3847      0.00000
    445       7.4035      0.00000
    446       7.4424      0.00000
    447       7.4474      0.00000
    448       7.4764      0.00000
    449       7.5029      0.00000
    450       7.5300      0.00000
    451       7.5557      0.00000
    452       7.5845      0.00000
    453       7.5960      0.00000
    454       7.6314      0.00000
    455       7.6720      0.00000
    456       7.7128      0.00000
    457       7.7617      0.00000
    458       7.7747      0.00000
    459       7.7925      0.00000
    460       7.8121      0.00000
    461       7.8369      0.00000
    462       7.8829      0.00000
    463       7.9048      0.00000
    464       7.9352      0.00000
    465       7.9580      0.00000
    466       8.0058      0.00000
    467       8.0282      0.00000
    468       8.0394      0.00000
    469       8.1037      0.00000
    470       8.1328      0.00000
    471       8.1602      0.00000
    472       8.1755      0.00000
    473       8.2270      0.00000
    474       8.2352      0.00000
    475       8.2496      0.00000
    476       8.2919      0.00000
    477       8.3193      0.00000
    478       8.3538      0.00000
    479       8.3742      0.00000
    480       8.4021      0.00000
    481       8.4375      0.00000
    482       8.4493      0.00000
    483       8.4890      0.00000
    484       8.5457      0.00000
    485       8.5982      0.00000
    486       8.6336      0.00000
    487       8.6625      0.00000
    488       8.6988      0.00000
    489       8.7096      0.00000
    490       8.7500      0.00000
    491       8.7697      0.00000
    492       8.7738      0.00000
    493       8.8113      0.00000
    494       8.8793      0.00000
    495       8.9072      0.00000
    496       8.9166      0.00000
    497       8.9620      0.00000
    498       9.0061      0.00000
    499       9.0181      0.00000
    500       9.1015      0.00000
    501       9.1077      0.00000
    502       9.1440      0.00000
    503       9.1597      0.00000
    504       9.1913      0.00000
    505       9.2122      0.00000
    506       9.2608      0.00000
    507       9.2783      0.00000
    508       9.3072      0.00000
    509       9.3624      0.00000
    510       9.4525      0.00000
    511       9.4708      0.00000
    512       9.4778      0.00000
    513       9.4986      0.00000
    514       9.5210      0.00000
    515       9.5340      0.00000
    516       9.6141      0.00000
    517       9.6442      0.00000
    518       9.6769      0.00000
    519       9.7695      0.00000
    520       9.7919      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
-80.075  16.040 -16.328  -0.002   0.000   0.021  -0.001  -0.001
 16.040   3.728  -6.566  -0.001   0.002  -0.002  -0.002   0.003
-16.328  -6.566  15.460   0.002  -0.004   0.002  -0.002   0.002
 -0.002  -0.001   0.002 -73.238   0.001   0.025 -63.857   0.001
  0.000   0.002  -0.004   0.001 -73.252  -0.012   0.001 -63.869
  0.021  -0.002   0.002   0.025  -0.012 -73.257   0.021  -0.010
 -0.001  -0.002  -0.002 -63.857   0.001   0.021 -55.733   0.001
 -0.001   0.003   0.002   0.001 -63.869  -0.010   0.001 -55.743
  0.017  -0.000   0.005   0.021  -0.010 -63.873   0.017  -0.008
  0.010   0.004  -0.022   8.651   0.003   0.017   5.074   0.002
 -0.016  -0.006   0.034   0.003   8.645  -0.011   0.002   5.069
 -0.001  -0.007   0.027   0.017  -0.011   8.644   0.014  -0.009
  0.027  -0.007   0.016   0.011   0.000   0.002   0.010   0.000
  0.001  -0.001   0.001  -0.006   0.002   0.000  -0.004   0.002
 -0.003   0.001  -0.002  -0.001  -0.005  -0.007  -0.001  -0.004
 -0.013   0.005  -0.010   0.000   0.012  -0.006   0.000   0.011
 -0.010   0.001  -0.002  -0.003   0.000   0.012  -0.003  -0.000
 -0.025   0.007  -0.007  -0.006   0.000  -0.004  -0.004   0.000
 -0.002   0.000   0.001   0.010  -0.003   0.000   0.010  -0.004
  0.002  -0.001   0.001   0.002   0.005   0.006   0.003   0.007
  0.013  -0.004   0.003   0.000  -0.004   0.007   0.000  -0.003
  0.009  -0.001   0.001   0.003  -0.002  -0.008   0.004  -0.001
  0.022  -0.004   0.005  -0.001  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.006  -0.001  -0.015   0.006
 -0.002   0.001   0.000  -0.004  -0.009  -0.003  -0.004  -0.009
 -0.014   0.001   0.000  -0.001  -0.005  -0.009  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.002  -0.005   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.001   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000   0.000  -0.006  -0.000  -0.000  -0.005
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.000   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.002  -0.003   0.001   0.003  -0.000  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.009   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.020  16.043 -16.367  -0.003   0.003   0.021  -0.003   0.003
 16.043   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.367  -6.465  15.996  -0.004   0.007   0.006  -0.003   0.005
 -0.003  -0.001  -0.004 -73.296   0.001   0.006 -63.912   0.000
  0.003   0.001   0.007   0.001 -73.306  -0.000   0.000 -63.921
  0.021  -0.001   0.006   0.006  -0.000 -73.308   0.006  -0.001
 -0.003  -0.001  -0.003 -63.912   0.000   0.006 -55.777   0.000
  0.003   0.001   0.005   0.000 -63.921  -0.001   0.000 -55.785
  0.018  -0.000   0.006   0.006  -0.001 -63.922   0.007  -0.002
  0.004   0.004  -0.005   8.536   0.002  -0.017   4.989   0.002
 -0.006  -0.005   0.005   0.002   8.540   0.010   0.002   4.993
  0.002  -0.007   0.013  -0.017   0.010   8.539  -0.018   0.010
  0.006   0.009  -0.014   0.012   0.001   0.001   0.011   0.001
  0.000  -0.001   0.000  -0.001   0.002   0.001  -0.001   0.002
 -0.003  -0.001   0.001  -0.001  -0.006  -0.005  -0.001  -0.005
 -0.001  -0.005   0.008   0.001   0.014  -0.005   0.001   0.013
 -0.006  -0.001   0.002  -0.002  -0.002   0.011  -0.002  -0.002
  0.007  -0.004  -0.013  -0.007  -0.001  -0.002  -0.005  -0.001
 -0.002   0.000   0.002   0.003  -0.002  -0.001   0.003  -0.002
  0.001   0.000   0.002   0.001   0.006   0.004   0.001   0.006
 -0.006   0.003   0.007  -0.001  -0.007   0.004  -0.001  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.003   0.001
 -0.024  -0.012   0.008   0.002   0.000   0.001   0.000  -0.000
  0.003   0.002  -0.002   0.001   0.000   0.000  -0.001   0.000
  0.001   0.001  -0.001  -0.000  -0.001  -0.002  -0.001  -0.001
  0.013   0.005  -0.003   0.000   0.002   0.001  -0.000  -0.001
  0.001   0.002  -0.002   0.000   0.000   0.002  -0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.002  -0.002  -0.003  -0.000  -0.002  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.015   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.003  -0.004  -0.001   0.003
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.001   0.004   0.004   0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.017  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.009   1.050  -0.001  -0.067   0.105   0.068   0.072  -0.113  -0.073  -0.002   0.003   0.002  -0.041   0.007   0.006   0.015
  0.005  -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  -0.067   0.000   1.976  -0.008  -0.005   0.002   0.008   0.006   0.001  -0.000  -0.000   0.041   0.051   0.015   0.007
 -0.001   0.105  -0.000  -0.008   1.997  -0.000   0.008  -0.020   0.000  -0.000   0.001   0.000   0.005  -0.019   0.028   0.061
 -0.000   0.068  -0.000  -0.005  -0.000   1.992   0.006   0.000  -0.016  -0.000   0.000   0.001  -0.032   0.006  -0.003   0.021
 -0.001   0.072  -0.000   0.002   0.008   0.006   0.026  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.113   0.000   0.008  -0.020   0.000  -0.008   0.052  -0.000   0.000  -0.001   0.000  -0.005   0.021  -0.030  -0.066
  0.000  -0.073  -0.000   0.006   0.000  -0.016  -0.007  -0.000   0.047   0.000   0.000  -0.001   0.034  -0.007   0.003  -0.023
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.041  -0.000   0.041   0.005  -0.032  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.007  -0.000   0.051  -0.019   0.006  -0.055   0.021  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.006  -0.000   0.015   0.028  -0.003  -0.016  -0.030   0.003   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.015   0.000   0.007   0.061   0.021  -0.007  -0.066  -0.023   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.015  -0.015   0.027  -0.016   0.016  -0.029   0.000  -0.000   0.001   0.001  -0.002   0.000   0.003
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.003  -0.002
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.002
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   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   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.018  -0.001  -0.060   0.099   0.045   0.065  -0.107  -0.049  -0.002   0.003   0.001   0.058  -0.000  -0.006  -0.034
 -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  -0.060   0.000   0.000  -0.006  -0.006  -0.005   0.007   0.005  -0.001  -0.000  -0.000   0.007   0.029   0.006   0.003
 -0.000   0.099  -0.000  -0.006   0.009   0.006   0.007  -0.014  -0.005  -0.000  -0.000   0.000   0.004  -0.010   0.013   0.014
 -0.000   0.045   0.000  -0.006   0.006   0.001   0.005  -0.005  -0.005  -0.000   0.000  -0.000  -0.011   0.001   0.004   0.016
 -0.000   0.065  -0.000  -0.005   0.007   0.005   0.010  -0.007  -0.003  -0.000   0.000   0.000  -0.007  -0.032  -0.007  -0.003
  0.000  -0.107   0.000   0.007  -0.014  -0.005  -0.007   0.019   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.014  -0.015
  0.000  -0.049  -0.000   0.005  -0.005  -0.005  -0.003   0.005   0.010   0.000  -0.000  -0.000   0.012  -0.001  -0.004  -0.018
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.058  -0.000   0.007   0.004  -0.011  -0.007  -0.004   0.012   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000  -0.000  -0.000   0.029  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.006   0.000   0.006   0.013   0.004  -0.007  -0.014  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.034   0.000   0.003   0.014   0.016  -0.003  -0.015  -0.018   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.008   0.000   0.008  -0.006   0.001  -0.008   0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.001
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.001   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  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  -0.001  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2545: real time      0.2551
    STRESS:  cpu time      2.7678: real time      2.7743
    FORCOR:  cpu time      0.4413: real time      0.4423
    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  1004.22580  1004.22580  1004.22580
  Ewald     319.77658 -2155.71059 -4230.52050  -707.72376   166.39067 -2094.86825
  Hartree 23224.30623 21075.04951 19320.85844  -722.89099   203.24866 -2068.40735
  E(xc)   -4579.40821 -4579.36339 -4578.32380    -0.52614     0.31344    -0.29564
  Local  -38935.14754-34310.60539-30485.09828  1436.07886  -373.58815  4165.04885
  n-local   441.46036   428.05774   416.18026     7.64953    -4.53460     2.49496
  augment  3752.97822  3753.51410  3755.24033    -1.21832     0.66075    -0.79614
  Kinetic 14771.62757 14784.59638 14797.23505   -11.59421     7.27308    -3.32409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18099    -0.23585    -0.20270    -0.22503    -0.23614    -0.14766
  in kB      -0.12722    -0.16578    -0.14247    -0.15817    -0.16598    -0.10379
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.41
      direct lattice vectors                 reciprocal lattice vectors
    13.705887132  0.196009552  0.071990161     0.072371573  0.041244116 -0.000011753
    -6.682625828 11.726051729 -0.128248078    -0.001213852  0.084596805  0.000765902
     0.074270281 -0.126313816 14.069559219    -0.000381371  0.000560089  0.071082474

  length of vectors
    13.707477682 13.497193214 14.070322238     0.083298990  0.084608979  0.071085703


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.884E+03 0.478E+03 -.633E+03   0.882E+03 -.475E+03 0.629E+03   0.159E+01 -.227E+01 0.348E+01
   -.429E+02 0.267E+03 0.233E+03   0.361E+02 -.266E+03 -.232E+03   0.672E+01 -.135E+01 -.185E+01
   -.549E+02 -.244E+03 -.186E+03   0.544E+02 0.255E+03 0.188E+03   0.557E+00 -.116E+02 -.184E+01
   -.123E+03 -.297E+03 0.259E+03   0.124E+03 0.301E+03 -.258E+03   -.562E+00 -.435E+01 -.669E+00
   0.243E+03 0.232E+03 -.146E+02   -.240E+03 -.234E+03 0.971E+01   -.367E+01 0.243E+01 0.495E+01
   -.379E+02 -.288E+03 -.230E+03   0.354E+02 0.288E+03 0.232E+03   0.247E+01 -.499E-01 -.155E+01
   -.280E+03 -.144E+03 0.212E+03   0.282E+03 0.146E+03 -.214E+03   -.232E+01 -.159E+01 0.181E+01
   -.170E+02 0.364E+03 0.285E+03   0.695E+01 -.356E+03 -.276E+03   0.101E+02 -.826E+01 -.850E+01
   -.367E+01 0.303E+03 0.192E+03   0.496E+01 -.301E+03 -.190E+03   -.126E+01 -.180E+01 -.159E+01
   -.145E+03 -.166E+03 0.138E+03   0.145E+03 0.159E+03 -.140E+03   0.621E+00 0.708E+01 0.192E+01
   0.286E+02 0.218E+03 0.128E+03   -.159E+02 -.219E+03 -.129E+03   -.127E+02 0.154E+01 0.593E+00
   -.219E+03 -.476E+02 -.246E+03   0.227E+03 0.406E+02 0.244E+03   -.766E+01 0.709E+01 0.203E+01
   0.305E+02 -.270E+03 -.166E+03   -.356E+02 0.266E+03 0.166E+03   0.507E+01 0.340E+01 -.671E+00
   0.229E+03 -.735E+02 0.264E+03   -.231E+03 0.748E+02 -.256E+03   0.134E+01 -.136E+01 -.818E+01
   -.243E+03 -.136E+03 0.184E+03   0.242E+03 0.137E+03 -.191E+03   0.102E+01 -.315E+00 0.660E+01
   0.190E+02 0.273E+03 0.257E+03   -.150E+02 -.279E+03 -.259E+03   -.407E+01 0.575E+01 0.138E+01
   -.222E+02 0.723E+02 -.272E+03   0.214E+02 -.744E+02 0.278E+03   0.828E+00 0.212E+01 -.598E+01
   -.293E+03 0.130E+03 -.221E+03   0.293E+03 -.133E+03 0.213E+03   0.440E+00 0.388E+01 0.773E+01
   0.283E+03 -.591E+02 0.288E+03   -.283E+03 0.636E+02 -.276E+03   -.415E+00 -.459E+01 -.120E+02
   0.350E+03 -.139E+03 0.145E+03   -.340E+03 0.136E+03 -.153E+03   -.108E+02 0.267E+01 0.799E+01
   -.305E+02 -.322E+03 -.211E+03   0.198E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.227E+01
   0.149E+03 0.163E+03 -.165E+03   -.152E+03 -.156E+03 0.170E+03   0.280E+01 -.782E+01 -.495E+01
   -.328E+01 -.310E+03 -.280E+03   0.361E+01 0.307E+03 0.268E+03   -.281E+00 0.252E+01 0.121E+02
   0.132E+03 0.643E+02 -.854E+02   -.134E+03 -.626E+02 0.913E+02   0.194E+01 -.162E+01 -.615E+01
   0.889E+02 0.933E+02 -.737E+02   -.861E+02 -.979E+02 0.705E+02   -.298E+01 0.472E+01 0.351E+01
   -.511E+02 -.162E+03 -.290E+02   0.561E+02 0.164E+03 0.250E+02   -.523E+01 -.199E+01 0.410E+01
   0.832E+02 -.123E+03 0.114E+03   -.869E+02 0.126E+03 -.110E+03   0.390E+01 -.309E+01 -.422E+01
   0.894E+02 -.845E+02 0.103E+03   -.899E+02 0.847E+02 -.109E+03   0.510E+00 -.260E+00 0.625E+01
   -.352E+02 0.250E+01 -.137E+03   0.359E+02 -.131E+01 0.143E+03   -.741E+00 -.129E+01 -.643E+01
   -.936E+02 0.129E+03 -.106E+03   0.895E+02 -.128E+03 0.101E+03   0.432E+01 -.138E+01 0.572E+01
   -.643E+02 0.936E+02 -.117E+03   0.636E+02 -.942E+02 0.116E+03   0.720E+00 0.635E+00 0.154E+01
   0.976E+02 0.119E+03 0.130E+03   -.978E+02 -.119E+03 -.125E+03   0.155E+00 0.166E+00 -.529E+01
   -.103E+03 -.675E+02 0.997E+02   0.100E+03 0.719E+02 -.977E+02   0.320E+01 -.454E+01 -.210E+01
   -.928E+02 -.249E+02 0.581E+02   0.936E+02 0.219E+02 -.574E+02   -.883E+00 0.313E+01 -.720E+00
   0.144E+03 0.569E+01 -.981E+02   -.138E+03 -.108E+02 0.965E+02   -.606E+01 0.545E+01 0.167E+01
   0.528E+02 -.807E+02 0.943E+02   -.509E+02 0.806E+02 -.100E+03   -.204E+01 0.151E+00 0.646E+01
   0.829E+02 0.100E+03 -.590E+02   -.811E+02 -.956E+02 0.611E+02   -.180E+01 -.473E+01 -.216E+01
   -.141E+03 0.226E+03 -.147E+03   0.180E+03 -.225E+03 0.149E+03   -.391E+02 -.162E+01 -.251E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.973E+02   -.186E+02 0.162E+02 0.372E+01
   0.119E+03 -.116E+03 -.300E+03   -.101E+03 0.127E+03 0.323E+03   -.183E+02 -.119E+02 -.225E+02
   -.652E+02 -.245E+03 0.354E+03   0.807E+02 0.250E+03 -.379E+03   -.156E+02 -.582E+01 0.255E+02
   0.256E+03 -.313E+01 0.355E+03   -.265E+03 0.216E+02 -.379E+03   0.858E+01 -.186E+02 0.237E+02
   0.158E+02 -.884E+02 -.280E+03   0.745E+01 0.101E+03 0.302E+03   -.233E+02 -.125E+02 -.221E+02
   -.843E+02 -.131E+03 0.264E+03   0.106E+03 0.113E+03 -.279E+03   -.216E+02 0.187E+02 0.153E+02
   0.790E+02 -.164E+03 -.183E+03   -.494E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.464E+01
   0.248E+03 -.230E+03 0.159E+03   -.268E+03 0.247E+03 -.160E+03   0.200E+02 -.173E+02 0.117E+01
   0.175E+03 -.178E+03 0.124E+03   -.190E+03 0.199E+03 -.122E+03   0.141E+02 -.212E+02 -.172E+01
   -.209E+03 -.827E+02 -.964E+02   0.218E+03 0.682E+02 0.112E+03   -.924E+01 0.145E+02 -.158E+02
   -.709E+02 -.117E+03 0.309E+03   0.926E+02 0.103E+03 -.331E+03   -.217E+02 0.138E+02 0.222E+02
   0.863E+02 0.642E+02 -.333E+03   -.105E+03 -.454E+02 0.356E+03   0.184E+02 -.188E+02 -.227E+02
   -.459E+02 0.115E+03 0.281E+03   0.211E+02 -.127E+03 -.299E+03   0.248E+02 0.127E+02 0.177E+02
   0.781E+02 0.141E+03 -.371E+03   -.976E+02 -.130E+03 0.400E+03   0.196E+02 -.115E+02 -.294E+02
   -.632E+02 0.589E+02 0.140E+03   0.425E+02 -.623E+02 -.146E+03   0.208E+02 0.343E+01 0.585E+01
   0.107E+03 0.129E+03 -.339E+03   -.124E+03 -.115E+03 0.363E+03   0.174E+02 -.135E+02 -.236E+02
   0.110E+03 0.159E+03 0.437E+03   -.114E+03 -.168E+03 -.462E+03   0.416E+01 0.911E+01 0.251E+02
   -.146E+03 -.718E+02 -.232E+03   0.143E+03 0.702E+02 0.254E+03   0.288E+01 0.167E+01 -.219E+02
   -.591E+02 -.155E+03 -.148E+03   0.548E+02 0.158E+03 0.159E+03   0.434E+01 -.284E+01 -.112E+02
   0.345E+03 0.979E+02 0.160E+03   -.368E+03 -.127E+03 -.164E+03   0.233E+02 0.294E+02 0.413E+01
   -.741E+02 0.477E+03 0.384E+02   0.909E+02 -.504E+03 -.326E+02   -.169E+02 0.276E+02 -.582E+01
   -.343E+03 -.299E+03 0.704E+02   0.352E+03 0.320E+03 -.577E+02   -.932E+01 -.213E+02 -.127E+02
   0.344E+03 0.637E+02 0.124E+03   -.369E+03 -.880E+02 -.123E+03   0.256E+02 0.244E+02 -.157E+01
   -.167E+03 0.220E+03 0.164E+02   0.202E+03 -.234E+03 -.151E+02   -.351E+02 0.144E+02 -.138E+01
   0.390E+03 -.131E+03 -.842E+02   -.415E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.240E+02
   -.695E+02 0.405E+03 -.812E+02   0.916E+02 -.425E+03 0.990E+02   -.221E+02 0.197E+02 -.178E+02
   0.716E+02 -.405E+03 0.671E+02   -.952E+02 0.419E+03 -.887E+02   0.236E+02 -.138E+02 0.217E+02
   -.295E+03 0.135E+03 -.674E+02   0.322E+03 -.124E+03 0.530E+02   -.270E+02 -.106E+02 0.144E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.528E+02   0.350E+02 -.147E+02 0.502E+01
   0.624E+02 -.368E+03 0.602E+02   -.882E+02 0.386E+03 -.774E+02   0.259E+02 -.182E+02 0.172E+02
   -.345E+03 -.308E+03 -.245E+03   0.359E+03 0.327E+03 0.261E+03   -.148E+02 -.185E+02 -.162E+02
   -.376E+03 0.258E+02 -.439E+02   0.404E+03 -.599E+01 0.349E+02   -.275E+02 -.199E+02 0.908E+01
   0.365E+03 0.288E+03 0.274E+02   -.369E+03 -.316E+03 -.351E+02   0.424E+01 0.283E+02 0.773E+01
   0.833E+02 0.187E+03 0.137E+03   -.841E+02 -.192E+03 -.147E+03   0.769E+00 0.482E+01 0.103E+02
   0.457E+02 0.211E+03 0.135E+03   -.675E+02 -.203E+03 -.131E+03   0.218E+02 -.718E+01 -.476E+01
   -.951E+02 -.253E+03 -.252E+03   0.105E+03 0.262E+03 0.260E+03   -.980E+01 -.911E+01 -.835E+01
   -.769E+02 -.333E+03 -.380E+03   0.789E+02 0.349E+03 0.399E+03   -.195E+01 -.156E+02 -.187E+02
   0.203E+03 0.171E+03 -.309E+03   -.231E+03 -.154E+03 0.329E+03   0.285E+02 -.170E+02 -.209E+02
   -.971E+02 0.194E+03 0.378E+03   0.851E+02 -.204E+03 -.408E+03   0.121E+02 0.975E+01 0.301E+02
   -.667E+02 -.265E+03 0.410E+03   0.760E+02 0.264E+03 -.441E+03   -.936E+01 0.405E+00 0.309E+02
   0.647E+02 0.311E+03 -.310E+03   -.733E+02 -.313E+03 0.342E+03   0.868E+01 0.235E+01 -.316E+02
   0.505E+02 0.368E+03 0.264E+03   -.515E+02 -.387E+03 -.275E+03   0.105E+01 0.191E+02 0.113E+02
   0.174E+03 0.976E+02 -.280E+03   -.189E+03 -.108E+03 0.310E+03   0.148E+02 0.101E+02 -.310E+02
   -.923E+02 -.852E+02 0.327E+03   0.108E+03 0.633E+02 -.352E+03   -.155E+02 0.219E+02 0.248E+02
   -.349E+03 -.844E+02 0.433E+03   0.368E+03 0.853E+02 -.456E+03   -.182E+02 -.890E+00 0.234E+02
   -.221E+02 -.224E+03 -.330E+03   0.469E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.292E+02
   0.862E+02 0.324E+03 0.432E+03   -.937E+02 -.339E+03 -.455E+03   0.755E+01 0.150E+02 0.228E+02
   0.160E+03 -.463E+02 0.321E+03   -.150E+03 0.689E+02 -.338E+03   -.101E+02 -.226E+02 0.172E+02
   -.365E+02 -.679E+02 -.411E+03   0.264E+02 0.483E+02 0.433E+03   0.102E+02 0.197E+02 -.219E+02
   0.246E+03 -.696E+02 0.256E+03   -.244E+03 0.960E+02 -.267E+03   -.208E+01 -.265E+02 0.113E+02
   0.562E+02 0.464E+02 0.311E+03   -.367E+02 -.271E+02 -.324E+03   -.196E+02 -.193E+02 0.131E+02
   -.858E+02 -.406E+02 -.337E+03   0.700E+02 0.218E+02 0.355E+03   0.159E+02 0.188E+02 -.183E+02
   -.240E+03 0.100E+03 -.281E+03   0.239E+03 -.127E+03 0.295E+03   0.989E+00 0.266E+02 -.150E+02
   0.333E+03 -.356E+03 0.127E+03   -.354E+03 0.372E+03 -.136E+03   0.209E+02 -.165E+02 0.823E+01
   0.196E+03 -.409E+03 0.711E+02   -.204E+03 0.430E+03 -.741E+02   0.781E+01 -.216E+02 0.314E+01
   0.795E+02 0.204E+03 -.176E+03   -.745E+02 -.208E+03 0.171E+03   -.511E+01 0.361E+01 0.469E+01
   -.128E+03 -.109E+03 -.191E+03   0.129E+03 0.109E+03 0.187E+03   -.126E+01 -.744E+00 0.392E+01
   0.106E+03 0.166E+03 -.528E+02   -.110E+03 -.161E+03 0.260E+02   0.373E+01 -.567E+01 0.268E+02
   0.292E+03 0.219E+03 -.107E+03   -.314E+03 -.234E+03 0.847E+02   0.213E+02 0.145E+02 0.224E+02
   -.302E+03 -.343E+02 -.684E+02   0.319E+03 0.426E+02 0.438E+02   -.173E+02 -.830E+01 0.247E+02
   -.336E+03 -.350E+02 -.329E+02   0.352E+03 0.480E+02 0.378E+01   -.157E+02 -.131E+02 0.292E+02
   0.129E+03 -.314E+03 -.274E+02   -.136E+03 0.330E+03 0.314E+00   0.723E+01 -.163E+02 0.270E+02
   0.318E+03 0.225E+02 0.405E+02   -.335E+03 -.341E+02 -.120E+02   0.171E+02 0.116E+02 -.286E+02
   0.557E+02 0.242E+03 0.600E+02   -.539E+02 -.253E+03 -.316E+02   -.181E+01 0.107E+02 -.284E+02
   0.293E+03 0.438E+02 0.215E+03   -.306E+03 -.516E+02 -.212E+03   0.132E+02 0.781E+01 -.295E+01
   0.291E+03 0.289E+02 0.705E+01   -.321E+03 -.383E+02 -.120E+02   0.297E+02 0.945E+01 0.503E+01
   -.309E+03 0.369E+03 -.101E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.772E+01
   -.181E+03 0.472E+03 -.526E+02   0.188E+03 -.496E+03 0.584E+02   -.715E+01 0.237E+02 -.580E+01
   -.189E+03 -.209E+03 0.802E+02   0.201E+03 0.211E+03 -.550E+02   -.121E+02 -.190E+01 -.252E+02
   -.246E+03 -.249E+03 0.608E+02   0.265E+03 0.263E+03 -.396E+02   -.199E+02 -.140E+02 -.213E+02
   0.284E+02 -.332E+02 -.905E+02   -.380E+02 0.230E+02 0.938E+02   0.962E+01 0.102E+02 -.339E+01
 -----------------------------------------------------------------------------------------------
   -.949E+01 0.156E+01 0.831E+01   -.179E-11 0.700E-12 0.540E-12   0.972E+01 -.155E+01 -.822E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62975      4.77638      9.63831        -0.015470     -0.018112     -0.001286
     -1.38541      5.16245      7.63829         0.021062     -0.020593     -0.051562
     12.10538      2.87077      1.46767         0.050380     -0.087768      0.005746
      3.09489      7.77749      7.84184        -0.111374     -0.002031      0.065480
      3.96864      3.91246      6.22066         0.045115      0.023204      0.016307
     -1.28058     10.43488     10.78845        -0.012730     -0.066131     -0.044387
      8.39631      6.67971      3.11103        -0.011577     -0.010942      0.004662
      8.32928      1.44374      3.12372         0.037303     -0.047698     -0.068682
      8.59757      9.02459     12.71020         0.019942      0.003307      0.021006
     -3.77751     11.46022     12.59964        -0.038874      0.035678      0.030776
      5.53468      8.84187     12.50826        -0.035240     -0.032805     -0.019033
      8.48110      9.24511      1.66105         0.061841      0.008824      0.035052
      1.60283      2.80409      1.54597        -0.039692     -0.002395      0.031641
     -1.38916      2.61058     12.49051         0.031458     -0.011888      0.011126
      9.81309      4.13631      3.22519         0.007141      0.069611      0.102449
      5.35592      1.36498      2.98031        -0.043564      0.036973     -0.000164
      1.62028      5.09620     10.94556         0.042734      0.017370     -0.006796
      8.56729      1.23909      6.15430         0.010233      0.038834      0.070473
     -1.34998     10.52517      7.72654        -0.023183     -0.084211     -0.097219
      5.43773      6.79120      3.14797         0.030611     -0.067691      0.012584
      1.74567     10.58665     10.91245         0.016043     -0.043098     -0.038638
     -2.71023      7.83229     10.71059        -0.013281     -0.021985     -0.108271
      8.48795      6.49674      6.30245         0.041335     -0.009832      0.020705
     -1.45040      5.05424     10.80395        -0.021648      0.069401      0.020875
      5.48917      1.38190      6.22461        -0.035536     -0.031078      0.117261
      5.49026      6.61142      6.37294         0.069183     -0.041228     -0.006533
     -2.89417      7.75447      7.55547         0.016408     -0.004535     -0.019345
      3.80474      4.07275      3.08911        -0.031801      0.025678     -0.039679
      3.11807      7.81075     11.01608        -0.035938     -0.052564      0.011556
     10.06990      4.00571      6.37563         0.014297      0.017721      0.014264
      2.93908      0.09731      1.79957        -0.023747     -0.021858     -0.005976
      1.60804      5.15367      7.69029        -0.022580     -0.035920      0.014560
      1.78410     10.42304      7.70099        -0.027146     -0.011234      0.013022
      1.85800      2.59142     12.54083         0.010178     -0.000622     -0.027679
      5.24869      9.27096      1.49742         0.052863      0.062472     -0.027810
      4.21671     11.69847     12.28047        -0.010662     -0.022148     -0.011595
     10.72435      0.25526      1.36474         0.059600      0.019354     -0.029970
     11.96464      1.11749      1.42343        -0.015291      0.014928     -0.004577
     -1.29575      8.80354     10.60800         0.014795     -0.009937      0.016518
     -0.04304      5.29631     11.32879         0.029786      0.012901      0.041449
     -1.86024      6.60376      7.09434        -0.005322      0.003216      0.027825
      2.08104      6.58260      7.31127         0.028378     -0.003137     -0.008386
      6.91294      1.62338      6.70880         0.005430     -0.005351     -0.002891
      5.03405     10.46462     12.02074        -0.015190      0.010118     -0.021967
      6.68429      9.66498      1.63549        -0.059780     -0.005194     -0.001888
     -5.16974     10.45480     12.60628         0.019236      0.005346     -0.011624
      8.49069      3.01727      3.24339        -0.029314     -0.028186      0.001780
      4.95521      5.15042      6.58838        -0.027060     -0.060720      0.017937
      4.71432      2.98302      2.56569         0.008855     -0.020817      0.005476
      2.35206      9.01911     11.47951        -0.001687      0.009343     -0.017392
      0.34545     10.17431      7.31413         0.031687      0.003507     -0.019163
      9.15591      5.02915      7.05715         0.002428     -0.014381     -0.028791
      0.33486      2.54325     12.39518        -0.037992     -0.004129      0.006249
      2.11991      1.31859      2.25477         0.050596     -0.053769     -0.007383
      6.92639      6.50197      2.42252        -0.043845      0.001164      0.032258
     11.17630      3.27934      2.65589         0.021024      0.007872     -0.021582
     -2.40363     10.90886     11.79382        -0.011115      0.009310     -0.008880
     -1.93932      3.67782     11.19678        -0.045707     -0.037016      0.004441
     -2.22615      3.92054      7.05098        -0.006547     -0.014057      0.011383
      4.56539      7.50504      7.25446         0.046701      0.013140     -0.011814
      4.88833      0.09658      6.73653         0.021852      0.036727     -0.010927
      4.55280      7.79840     11.46492         0.011379     -0.004285     -0.001773
      4.73467      8.28680      2.53111        -0.019542     -0.010384      0.003830
      4.25168      0.10016      2.60049        -0.012067      0.028992     -0.011529
     -4.13315      7.59286      6.69389         0.023131      0.020348      0.008647
      2.37892      3.73314     11.63330        -0.011758      0.020835      0.002531
      2.40156      4.02394      2.54246         0.014573     -0.008813      0.004505
      2.92482     11.74649     11.50411         0.002364      0.001746     -0.007951
      8.81935      8.21802      2.98628        -0.013867      0.041208     -0.014505
      2.40756     11.60703      7.00712         0.024628     -0.029789      0.012156
      2.50355      4.14461      6.95044        -0.000904      0.027088      0.000871
     -4.07821      8.29050     11.54131        -0.021518      0.022030      0.011516
      9.51513      0.79635      2.05819        -0.071916      0.032256      0.017979
     -0.07138      2.95322      1.64778        -0.008581      0.016447     -0.003567
      0.16688     10.91259     11.32834         0.047216      0.017718      0.018419
     -2.36874      6.15362     11.20868        -0.014459     -0.050535      0.020985
      0.19159      4.98054      7.11355         0.009884     -0.004983     -0.002977
      2.57898      9.14444      7.18640         0.012518      0.009099     -0.015221
      4.59365      2.56379      6.83072         0.029492     -0.004586      0.006458
      7.13225      8.44198     12.32472        -0.000937     -0.015699     -0.022609
      4.35454     10.58899      1.85686        -0.011779      0.004341      0.005459
      2.47838      1.31524     12.05010         0.004343      0.002289     -0.025595
      9.47673      5.65004      2.52361        -0.013209     -0.009273     -0.005096
      6.85069      6.71611      6.99410        -0.059833      0.002084      0.017591
      6.94203      1.02832      2.45881         0.043945      0.012267     -0.016686
     -2.21036      9.06447      7.24615         0.005963      0.015968     -0.004865
      2.42624      6.53418     11.42709         0.015555      0.064328      0.002363
      4.34923      5.46066      2.89485        -0.005558     -0.008503      0.033574
     11.70992      1.20805     12.18780        -0.005618     -0.005469     -0.023226
     -4.53250     10.58904      2.01982         0.017981     -0.003232     -0.027234
      9.59012      2.58859      6.62706         0.019932      0.036459     -0.005463
     11.68273      3.20048     14.08867        -0.011843      0.042226     -0.024963
     -1.52134     11.06656      9.30287         0.000250      0.049829      0.102795
     -1.31677      5.05016      9.22851         0.001815      0.009368     -0.066346
      3.11811      7.80575      9.42941        -0.002604      0.005461      0.031205
      5.37360      1.51909      4.73926         0.009505      0.022749     -0.129030
      4.82331      8.87197      0.09635         0.004038      0.009266     -0.019004
      3.27698      0.23085      0.32634         0.003812     -0.004099      0.037727
     10.33792      4.34497      4.94640        -0.009752      0.004088      0.017110
      5.31604      7.00454      4.94182        -0.007363      0.067330     -0.083238
     -3.19646      7.50217      9.00199         0.012658      0.007550     -0.002791
      1.64620      4.93264      9.16343        -0.010278      0.034639      0.079603
      3.65872      3.85293      4.66306        -0.021693      0.002489      0.018249
      3.70289     11.61664     13.81455         0.003921     -0.005132      0.035812
     -4.78468      8.46904      0.05453        -0.016906     -0.003632      0.000434
      8.62319      0.72836      4.53173        -0.007071      0.003594      0.055493
      2.03260     10.48884      9.18326        -0.011819      0.003989      0.033185
      2.24370      2.93002     13.97863        -0.004053      0.004699     -0.035754
      8.16011      6.29142      4.68044        -0.009577     -0.025306     -0.032045
 -----------------------------------------------------------------------------------
    total drift:                                0.223007      0.014805      0.080363


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78839462 eV

  energy  without entropy=    -1002.78839462  energy(sigma->0) =    -1002.78839462
 
 d Force =-0.5672790E-03[-0.207E-02, 0.937E-03]  d Energy = 0.3535314E-03-0.921E-03
 d Force = 0.1454422E+02[ 0.145E+02, 0.146E+02]  d Ewald  = 0.1498637E+02-0.442E+00


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


    POTLOK:  cpu time      2.2656: real time      2.2710


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


 stress matrix after NEB project (eV)
     -0.18099     -0.22460     -0.14766
     -0.22503     -0.23585     -0.23682
     -0.14836     -0.23614     -0.20270
  FORCES: max atom, RMS     0.131364    0.055844
  FORCE total and by dimension    0.583033    0.129030
  Stress total and by dimension    0.621457    0.236820


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


    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   :      44075.36 KBytes
  max/ min on nodes  :       1712.29        976.70

    ORTHCH:  cpu time      0.1595: real time      0.1599
    POTLOK:  cpu time      2.2642: real time      2.2695
    EDDIAG:  cpu time      0.5356: real time      0.5369
     LOOP+:  cpu time    573.3243: real time    574.8289


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.6286: real time      2.6380
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6355: real time      2.6449

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.7742769E-02  (-0.2456168E+00)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688866 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63628.58414471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75541441
  PAW double counting   =     84627.20751926   -92060.47606893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.31662880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78065183 eV

  energy without entropy =    -1002.78065183  energy(sigma->0) =    -1002.78065183


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




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


    TRIAL :  cpu time      2.9334: real time      2.9410
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.9351: real time      2.9430

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.5774646E-02  (-0.5774645E-02)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688866 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63628.58414471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75541441
  PAW double counting   =     84627.20751926   -92060.47606893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32240344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78642647 eV

  energy without entropy =    -1002.78642647  energy(sigma->0) =    -1002.78642647


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




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


    TRIAL :  cpu time      3.4886: real time      3.4978
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4898: real time      3.4993

 eigenvalue-minimisations  :  4030
 total energy-change (2. order) :-0.4146524E-03  (-0.4146524E-03)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688866 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63628.58414471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75541441
  PAW double counting   =     84627.20751926   -92060.47606893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32281809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78684113 eV

  energy without entropy =    -1002.78684113  energy(sigma->0) =    -1002.78684113


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0685: real time      3.0765
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0694: real time      3.0777

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.2579883E-04  (-0.2579799E-04)
 number of electron     770.9999939 magnetization       1.0000000
 augmentation part      164.1688866 magnetization      -0.0697278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63628.58414471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75541441
  PAW double counting   =     84627.20751926   -92060.47606893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32284389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78686693 eV

  energy without entropy =    -1002.78686693  energy(sigma->0) =    -1002.78686693


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1724: real time      3.1806
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      3.3105: real time      3.3191

 eigenvalue-minimisations  :  3980
 total energy-change (2. order) :-0.4456291E-05  (-0.4457999E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1662192 magnetization      -0.0698734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63628.58414471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.75541441
  PAW double counting   =     84627.20751926   -92060.47606893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21676.32284835
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78687138 eV

  energy without entropy =    -1002.78687138  energy(sigma->0) =    -1002.78687138


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4358
    SETDIJ:  cpu time      1.7846: real time      1.7892
    TRIAL :  cpu time      1.7247: real time      1.7296
    CORREC:  cpu time      3.1029: real time      3.1111
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1981: real time      7.2176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8299613E-03  (-0.4668318E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671761 magnetization      -0.0698030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63631.66733805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89724218
  PAW double counting   =     84624.50101265   -92057.52723294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21673.62464212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78770134 eV

  energy without entropy =    -1002.78770134  energy(sigma->0) =    -1002.78770134


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.7746: real time      1.7790
    TRIAL :  cpu time      1.7770: real time      1.7820
    CORREC:  cpu time      3.1262: real time      3.1346
    CHARGE:  cpu time      0.1466: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2781: real time      7.2981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4571315E-04  (-0.2114893E-03)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1655890 magnetization      -0.0695568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63631.73331664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.89775202
  PAW double counting   =     84624.91345193   -92058.04513460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21673.45375671
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78774706 eV

  energy without entropy =    -1002.78774706  energy(sigma->0) =    -1002.78774706


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5099: real time      0.5113
    SETDIJ:  cpu time      1.7891: real time      1.7937
    TRIAL :  cpu time      1.7199: real time      1.7246
    CORREC:  cpu time      3.1041: real time      3.1122
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.2667: real time      7.2864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624196E-03  (-0.7526042E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1652803 magnetization      -0.0696247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63630.59405688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83463877
  PAW double counting   =     84626.34871463   -92059.47807123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53249171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78800948 eV

  energy without entropy =    -1002.78800948  energy(sigma->0) =    -1002.78800948


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5021
    SETDIJ:  cpu time      1.7823: real time      1.7869
    TRIAL :  cpu time      1.7248: real time      1.7297
    CORREC:  cpu time      3.0655: real time      3.0736
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2112: real time      7.2308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7485891E-04  (-0.5185101E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1638124 magnetization      -0.0697986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63630.41914436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82281886
  PAW double counting   =     84626.96076383   -92060.14438846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.64139115
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78808434 eV

  energy without entropy =    -1002.78808434  energy(sigma->0) =    -1002.78808434


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.7765: real time      1.7811
    TRIAL :  cpu time      1.7208: real time      1.7256
    CORREC:  cpu time      3.0856: real time      3.0938
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.1596: real time      7.1787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5710720E-04  (-0.8295807E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1619114 magnetization      -0.0698328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63630.20016755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81216771
  PAW double counting   =     84627.23973116   -92060.37913735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.89399235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78814144 eV

  energy without entropy =    -1002.78814144  energy(sigma->0) =    -1002.78814144


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8106: real time      1.8151
    TRIAL :  cpu time      1.7846: real time      1.7896
    CORREC:  cpu time      3.1824: real time      3.1908
    CHARGE:  cpu time      0.1683: real time      0.1690
    --------------------------------------------
      LOOP:  cpu time      7.3994: real time      7.4216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8972228E-04  (-0.6130081E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1621338 magnetization      -0.0697439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63630.00517032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80654380
  PAW double counting   =     84627.37468657   -92060.43594745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.16160072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78823116 eV

  energy without entropy =    -1002.78823116  energy(sigma->0) =    -1002.78823116


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4973: real time      0.4985
    SETDIJ:  cpu time      1.7804: real time      1.7850
    TRIAL :  cpu time      1.7514: real time      1.7562
    CORREC:  cpu time      3.0699: real time      3.0780
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.2378: real time      7.2574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5764981E-04  (-0.5585088E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1644695 magnetization      -0.0695269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63630.00718537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80966816
  PAW double counting   =     84627.57713228   -92060.68089523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.12026560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78828881 eV

  energy without entropy =    -1002.78828881  energy(sigma->0) =    -1002.78828881


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4837: real time      0.4848
    SETDIJ:  cpu time      1.8212: real time      1.8259
    TRIAL :  cpu time      1.8093: real time      1.8144
    CORREC:  cpu time      3.0984: real time      3.1066
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.3510: real time      7.3707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1877648E-04  (-0.3766638E-04)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1652999 magnetization      -0.0695870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.82728540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80686969
  PAW double counting   =     84627.35629819   -92060.49812154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.25932547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78830759 eV

  energy without entropy =    -1002.78830759  energy(sigma->0) =    -1002.78830759


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




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


    POTLOK:  cpu time      0.4350: real time      0.4362
    SETDIJ:  cpu time      1.7931: real time      1.7975
    TRIAL :  cpu time      1.7212: real time      1.7260
    CORREC:  cpu time      3.0670: real time      3.0751
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1555: real time      7.1747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3626898E-04  (-0.9986835E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1658969 magnetization      -0.0696378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.86944827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80848257
  PAW double counting   =     84627.38857096   -92060.56527311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.18393295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78834386 eV

  energy without entropy =    -1002.78834386  energy(sigma->0) =    -1002.78834386


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4391
    SETDIJ:  cpu time      1.7836: real time      1.7882
    TRIAL :  cpu time      1.7671: real time      1.7718
    CORREC:  cpu time      3.1013: real time      3.1098
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.2591: real time      7.2789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9829659E-05  (-0.7237186E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1664907 magnetization      -0.0696723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.86281698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80816103
  PAW double counting   =     84627.34920808   -92060.53265285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.18350991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78835369 eV

  energy without entropy =    -1002.78835369  energy(sigma->0) =    -1002.78835369


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5068
    SETDIJ:  cpu time      1.8627: real time      1.8675
    TRIAL :  cpu time      1.8120: real time      1.8169
    CORREC:  cpu time      3.0519: real time      3.0600
    CHARGE:  cpu time      0.1367: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time      7.3697: real time      7.3895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6649789E-05  (-0.2634752E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1666333 magnetization      -0.0696645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.86385588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80817664
  PAW double counting   =     84627.30723343   -92060.49715438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.17601710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836034 eV

  energy without entropy =    -1002.78836034  energy(sigma->0) =    -1002.78836034


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4351
    SETDIJ:  cpu time      1.7992: real time      1.8036
    TRIAL :  cpu time      1.7579: real time      1.7627
    CORREC:  cpu time      3.0957: real time      3.1039
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.2354: real time      7.2551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1719120E-05  (-0.1742345E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1667016 magnetization      -0.0696571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.87926807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80882650
  PAW double counting   =     84627.30933952   -92060.50419049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.15632645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836206 eV

  energy without entropy =    -1002.78836206  energy(sigma->0) =    -1002.78836206


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4386: real time      0.4398
    SETDIJ:  cpu time      1.7810: real time      1.7856
    TRIAL :  cpu time      1.7200: real time      1.7246
    CORREC:  cpu time      3.0752: real time      3.0833
    CHARGE:  cpu time      0.1366: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1525: real time      7.1719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049106E-05  (-0.1391559E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1667665 magnetization      -0.0696534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.88362826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80904084
  PAW double counting   =     84627.30009953   -92060.49415052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.15298165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836311 eV

  energy without entropy =    -1002.78836311  energy(sigma->0) =    -1002.78836311


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4333: real time      0.4343
    SETDIJ:  cpu time      1.7934: real time      1.7980
    TRIAL :  cpu time      1.8159: real time      1.8209
    CORREC:  cpu time      3.1258: real time      3.1340
    CHARGE:  cpu time      0.1368: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3061: real time      7.3256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6814953E-06  (-0.1303681E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1668175 magnetization      -0.0696506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.88995878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80932673
  PAW double counting   =     84627.29549344   -92060.49015950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.14632262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836379 eV

  energy without entropy =    -1002.78836379  energy(sigma->0) =    -1002.78836379


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8979: real time      1.9027
    TRIAL :  cpu time      1.8055: real time      1.8105
    CORREC:  cpu time      3.0801: real time      3.0882
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.3803: real time      7.4000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6931223E-06  (-0.1228969E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1668640 magnetization      -0.0696487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.89493421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80955591
  PAW double counting   =     84627.28973797   -92060.48445063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.14153048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836448 eV

  energy without entropy =    -1002.78836448  energy(sigma->0) =    -1002.78836448


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4380
    SETDIJ:  cpu time      1.7828: real time      1.7873
    TRIAL :  cpu time      1.7940: real time      1.7989
    CORREC:  cpu time      3.0655: real time      3.0736
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2178: real time      7.2370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7022754E-06  (-0.1179211E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1669043 magnetization      -0.0696473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.90000674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80978464
  PAW double counting   =     84627.28463788   -92060.47959455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.13644336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836518 eV

  energy without entropy =    -1002.78836518  energy(sigma->0) =    -1002.78836518


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4395: real time      0.4407
    SETDIJ:  cpu time      1.8168: real time      1.8217
    TRIAL :  cpu time      1.7357: real time      1.7403
    CORREC:  cpu time      3.0629: real time      3.0712
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.1924: real time      7.2124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7489871E-06  (-0.1111605E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1669406 magnetization      -0.0696463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.90458023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.80998980
  PAW double counting   =     84627.27927657   -92060.47435047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.13195854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836593 eV

  energy without entropy =    -1002.78836593  energy(sigma->0) =    -1002.78836593


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




--------------------------------------- Iteration     14(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4338: real time      0.4348
    SETDIJ:  cpu time      1.7762: real time      1.7809
    TRIAL :  cpu time      1.8688: real time      1.8740
    CORREC:  cpu time      3.1694: real time      3.1777
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.3944: real time      7.4143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7439812E-06  (-0.1055182E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1669726 magnetization      -0.0696455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.90900417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81018543
  PAW double counting   =     84627.27420548   -92060.46946719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.12754318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836668 eV

  energy without entropy =    -1002.78836668  energy(sigma->0) =    -1002.78836668


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




--------------------------------------- Iteration     14(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4432
    SETDIJ:  cpu time      1.8832: real time      1.8878
    TRIAL :  cpu time      1.9259: real time      1.9312
    CORREC:  cpu time      3.1342: real time      3.1503
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.5240: real time      7.5518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7478084E-06  (-0.1000855E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1670022 magnetization      -0.0696449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.91306822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81036386
  PAW double counting   =     84627.26906005   -92060.46444310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.12353696
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836743 eV

  energy without entropy =    -1002.78836743  energy(sigma->0) =    -1002.78836743


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




--------------------------------------- Iteration     14(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4337: real time      0.4348
    SETDIJ:  cpu time      1.8031: real time      1.8077
    TRIAL :  cpu time      1.8050: real time      1.8099
    CORREC:  cpu time      3.0941: real time      3.1023
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7461640E-06  (-0.9958770E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1670298 magnetization      -0.0696444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.91704037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81053628
  PAW double counting   =     84627.26414966   -92060.45970759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.11956311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836817 eV

  energy without entropy =    -1002.78836817  energy(sigma->0) =    -1002.78836817


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




--------------------------------------- Iteration     14(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4361
    SETDIJ:  cpu time      1.7652: real time      1.7698
    TRIAL :  cpu time      1.7642: real time      1.7692
    CORREC:  cpu time      3.0782: real time      3.0864
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1810: real time      7.2006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8306379E-06  (-0.9241547E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1670553 magnetization      -0.0696440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.92089356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81070258
  PAW double counting   =     84627.25897329   -92060.45465350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.11575476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836900 eV

  energy without entropy =    -1002.78836900  energy(sigma->0) =    -1002.78836900


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




--------------------------------------- Iteration     14(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4369
    SETDIJ:  cpu time      1.7873: real time      1.7917
    TRIAL :  cpu time      1.7954: real time      1.8004
    CORREC:  cpu time      3.1088: real time      3.1170
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8012285E-06  (-0.7088971E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1670736 magnetization      -0.0696437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.92461669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81086165
  PAW double counting   =     84627.25418873   -92060.45005307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.11200736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836980 eV

  energy without entropy =    -1002.78836980  energy(sigma->0) =    -1002.78836980


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




--------------------------------------- Iteration     14(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8213: real time      1.8260
    TRIAL :  cpu time      1.8083: real time      1.8134
    CORREC:  cpu time      3.1377: real time      3.1461
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.3726: real time      7.3926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4815374E-06  (-0.5576873E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1670882 magnetization      -0.0696434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.92734931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81097790
  PAW double counting   =     84627.25026170   -92060.44620307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.10931445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837028 eV

  energy without entropy =    -1002.78837028  energy(sigma->0) =    -1002.78837028


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




--------------------------------------- Iteration     14(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4363
    SETDIJ:  cpu time      1.7814: real time      1.7860
    TRIAL :  cpu time      1.8009: real time      1.8058
    CORREC:  cpu time      3.1285: real time      3.1368
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.2886: real time      7.3082

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2425950E-06  (-0.4938605E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671006 magnetization      -0.0696431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.92962397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81107367
  PAW double counting   =     84627.24724423   -92060.44331041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.10701099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837053 eV

  energy without entropy =    -1002.78837053  energy(sigma->0) =    -1002.78837053


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




--------------------------------------- Iteration     14(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4411: real time      0.4424
    SETDIJ:  cpu time      1.7718: real time      1.7762
    TRIAL :  cpu time      1.7524: real time      1.7573
    CORREC:  cpu time      3.0824: real time      3.0905
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.1870: real time      7.2063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580192E-06  (-0.4613601E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671126 magnetization      -0.0696429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.93154801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81115447
  PAW double counting   =     84627.24439471   -92060.44053736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.10509143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837069 eV

  energy without entropy =    -1002.78837069  energy(sigma->0) =    -1002.78837069


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




--------------------------------------- Iteration     14(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4361
    SETDIJ:  cpu time      1.8282: real time      1.8329
    TRIAL :  cpu time      1.7737: real time      1.7783
    CORREC:  cpu time      3.1280: real time      3.1364
    CHARGE:  cpu time      0.1732: real time      0.1736
    --------------------------------------------
      LOOP:  cpu time      7.3388: real time      7.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363951E-06  (-0.4435552E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671240 magnetization      -0.0696426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.93340205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81123193
  PAW double counting   =     84627.24173615   -92060.43798908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.10320471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837082 eV

  energy without entropy =    -1002.78837082  energy(sigma->0) =    -1002.78837082


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




--------------------------------------- Iteration     14(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.8038: real time      1.8084
    TRIAL :  cpu time      1.7781: real time      1.7830
    CORREC:  cpu time      3.1749: real time      3.1832
    CHARGE:  cpu time      0.1369: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.3606: real time      7.3803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1450389E-06  (-0.4297824E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671355 magnetization      -0.0696423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.93517419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81130611
  PAW double counting   =     84627.23909493   -92060.43545109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.10140368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837097 eV

  energy without entropy =    -1002.78837097  energy(sigma->0) =    -1002.78837097


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




--------------------------------------- Iteration     14(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4362
    SETDIJ:  cpu time      1.7820: real time      1.7864
    TRIAL :  cpu time      1.7349: real time      1.7397
    CORREC:  cpu time      3.1691: real time      3.1775
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2594: real time      7.2790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1598091E-06  (-0.4189025E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671469 magnetization      -0.0696421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.93694362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81138055
  PAW double counting   =     84627.23652394   -92060.43299977
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.09958916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837113 eV

  energy without entropy =    -1002.78837113  energy(sigma->0) =    -1002.78837113


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




--------------------------------------- Iteration     14(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4353
    SETDIJ:  cpu time      1.8296: real time      1.8343
    TRIAL :  cpu time      1.7332: real time      1.7377
    CORREC:  cpu time      3.0795: real time      3.0877
    CHARGE:  cpu time      0.1367: real time      0.1372
    --------------------------------------------
      LOOP:  cpu time      7.2139: real time      7.2335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1773296E-06  (-0.4098181E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671584 magnetization      -0.0696417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.93871041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81145557
  PAW double counting   =     84627.23399450   -92060.43059359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.09777433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837130 eV

  energy without entropy =    -1002.78837130  energy(sigma->0) =    -1002.78837130


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




--------------------------------------- Iteration     14(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.8124: real time      1.8171
    TRIAL :  cpu time      1.7293: real time      1.7341
    CORREC:  cpu time      3.0888: real time      3.0970
    CHARGE:  cpu time      0.1428: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.2090: real time      7.2284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953158E-06  (-0.4045129E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671700 magnetization      -0.0696414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.94049872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81153226
  PAW double counting   =     84627.23152240   -92060.42825504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.09592935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837150 eV

  energy without entropy =    -1002.78837150  energy(sigma->0) =    -1002.78837150


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




--------------------------------------- Iteration     14(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.7764: real time      1.7810
    TRIAL :  cpu time      1.8011: real time      1.8061
    CORREC:  cpu time      3.2620: real time      3.2742
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.4421: real time      7.4655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2185989E-06  (-0.4067740E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671821 magnetization      -0.0696410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.94231263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81161084
  PAW double counting   =     84627.22907810   -92060.42595040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.09405458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837172 eV

  energy without entropy =    -1002.78837172  energy(sigma->0) =    -1002.78837172


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




--------------------------------------- Iteration     14(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4718
    SETDIJ:  cpu time      1.7998: real time      1.8041
    TRIAL :  cpu time      1.7354: real time      1.7397
    CORREC:  cpu time      3.1010: real time      3.1085
    CHARGE:  cpu time      0.1370: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.2452: real time      7.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2546294E-06  (-0.4286804E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1671951 magnetization      -0.0696405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.94419071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81169301
  PAW double counting   =     84627.22662566   -92060.42365142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.09210545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837197 eV

  energy without entropy =    -1002.78837197  energy(sigma->0) =    -1002.78837197


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




--------------------------------------- Iteration     14(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4334: real time      0.4345
    SETDIJ:  cpu time      1.7835: real time      1.7877
    TRIAL :  cpu time      1.7499: real time      1.7543
    CORREC:  cpu time      3.0689: real time      3.0764
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.1747: real time      7.1926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3229070E-06  (-0.5939980E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672137 magnetization      -0.0696397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.94621687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81178249
  PAW double counting   =     84627.22404528   -92060.42124254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08999760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837230 eV

  energy without entropy =    -1002.78837230  energy(sigma->0) =    -1002.78837230


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




--------------------------------------- Iteration     14(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4364
    SETDIJ:  cpu time      1.7917: real time      1.7960
    TRIAL :  cpu time      1.7267: real time      1.7310
    CORREC:  cpu time      3.0846: real time      3.0921
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.1837: real time      7.2013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6975606E-06  (-0.4900768E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672293 magnetization      -0.0696389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.94908771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81191033
  PAW double counting   =     84627.22048781   -92060.41793919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08700118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837299 eV

  energy without entropy =    -1002.78837299  energy(sigma->0) =    -1002.78837299


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




--------------------------------------- Iteration     14(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4564
    SETDIJ:  cpu time      1.7840: real time      1.7882
    TRIAL :  cpu time      1.8025: real time      1.8070
    CORREC:  cpu time      3.3620: real time      3.3701
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.5545: real time      7.5732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5017209E-06  (-0.1981422E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672358 magnetization      -0.0696386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95149190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81201841
  PAW double counting   =     84627.21758464   -92060.41525862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08448297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837349 eV

  energy without entropy =    -1002.78837349  energy(sigma->0) =    -1002.78837349


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




--------------------------------------- Iteration     14(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5052: real time      0.5064
    SETDIJ:  cpu time      1.8198: real time      1.8241
    TRIAL :  cpu time      1.7300: real time      1.7343
    CORREC:  cpu time      3.0809: real time      3.0884
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.3080: real time      7.3260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3220339E-07  (-0.1547540E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672409 magnetization      -0.0696384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95248112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81206322
  PAW double counting   =     84627.21642914   -92060.41419965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08344206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837353 eV

  energy without entropy =    -1002.78837353  energy(sigma->0) =    -1002.78837353


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




--------------------------------------- Iteration     14(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.8116: real time      1.8159
    TRIAL :  cpu time      1.7338: real time      1.7394
    CORREC:  cpu time      3.0522: real time      3.0596
    CHARGE:  cpu time      0.1372: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      7.1855: real time      7.2044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5925540E-07  (-0.1372741E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672455 magnetization      -0.0696381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95326268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81209882
  PAW double counting   =     84627.21552014   -92060.41336654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08262016
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837347 eV

  energy without entropy =    -1002.78837347  energy(sigma->0) =    -1002.78837347


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




--------------------------------------- Iteration     14(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4342: real time      0.4353
    SETDIJ:  cpu time      1.7900: real time      1.7942
    TRIAL :  cpu time      1.7284: real time      1.7327
    CORREC:  cpu time      3.0764: real time      3.0839
    CHARGE:  cpu time      0.1542: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.1841: real time      7.2019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9493669E-07  (-0.1286466E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672499 magnetization      -0.0696379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95396587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81213100
  PAW double counting   =     84627.21471020   -92060.41262503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08188062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837337 eV

  energy without entropy =    -1002.78837337  energy(sigma->0) =    -1002.78837337


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




--------------------------------------- Iteration     14(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8229: real time      1.8272
    TRIAL :  cpu time      1.8186: real time      1.8231
    CORREC:  cpu time      3.1817: real time      3.1894
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4325: real time      7.4506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1076696E-06  (-0.1242279E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672541 magnetization      -0.0696377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95463366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81216169
  PAW double counting   =     84627.21394750   -92060.41192721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08117853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837327 eV

  energy without entropy =    -1002.78837327  energy(sigma->0) =    -1002.78837327


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




--------------------------------------- Iteration     14(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5135: real time      0.5160
    SETDIJ:  cpu time      1.7686: real time      1.7774
    TRIAL :  cpu time      1.7283: real time      1.7331
    CORREC:  cpu time      3.1518: real time      3.1602
    CHARGE:  cpu time      0.1418: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time      7.3053: real time      7.3303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1078297E-06  (-0.1220462E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672583 magnetization      -0.0696375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95528700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81219181
  PAW double counting   =     84627.21320870   -92060.41125176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.08049186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837316 eV

  energy without entropy =    -1002.78837316  energy(sigma->0) =    -1002.78837316


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




--------------------------------------- Iteration     14(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5001: real time      0.5015
    SETDIJ:  cpu time      1.7868: real time      1.7912
    TRIAL :  cpu time      1.7545: real time      1.7593
    CORREC:  cpu time      3.0671: real time      3.0752
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.2468: real time      7.2663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1012231E-06  (-0.1210681E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672625 magnetization      -0.0696372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95593700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81222189
  PAW double counting   =     84627.21248219   -92060.41058812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07980896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837306 eV

  energy without entropy =    -1002.78837306  energy(sigma->0) =    -1002.78837306


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




--------------------------------------- Iteration     14(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4370
    SETDIJ:  cpu time      1.7881: real time      1.7927
    TRIAL :  cpu time      1.7268: real time      1.7314
    CORREC:  cpu time      3.1044: real time      3.1126
    CHARGE:  cpu time      0.1511: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.2073: real time      7.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9090581E-07  (-0.1207422E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672668 magnetization      -0.0696370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95658944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81225218
  PAW double counting   =     84627.21176103   -92060.40992994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07912374
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837297 eV

  energy without entropy =    -1002.78837297  energy(sigma->0) =    -1002.78837297


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




--------------------------------------- Iteration     14(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.8109: real time      1.8156
    TRIAL :  cpu time      1.8164: real time      1.8214
    CORREC:  cpu time      3.1317: real time      3.1399
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.3711: real time      7.3907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7878407E-07  (-0.1206835E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672710 magnetization      -0.0696368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95724752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81228283
  PAW double counting   =     84627.21104145   -92060.40927375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07843283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837289 eV

  energy without entropy =    -1002.78837289  energy(sigma->0) =    -1002.78837289


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




--------------------------------------- Iteration     14(  49)  ---------------------------------------


    POTLOK:  cpu time      0.5066: real time      0.5078
    SETDIJ:  cpu time      1.8188: real time      1.8235
    TRIAL :  cpu time      1.7374: real time      1.7423
    CORREC:  cpu time      3.0607: real time      3.0688
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2621: real time      7.2815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6580376E-07  (-0.1205082E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672753 magnetization      -0.0696366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95791266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81231392
  PAW double counting   =     84627.21032152   -92060.40861777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07773477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837282 eV

  energy without entropy =    -1002.78837282  energy(sigma->0) =    -1002.78837282


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




--------------------------------------- Iteration     14(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5128: real time      0.5142
    SETDIJ:  cpu time      1.7913: real time      1.7960
    TRIAL :  cpu time      1.7231: real time      1.7276
    CORREC:  cpu time      3.0574: real time      3.0655
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2233: real time      7.2423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5304173E-07  (-0.1199850E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672796 magnetization      -0.0696363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95858424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81234542
  PAW double counting   =     84627.20960194   -92060.40796259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07703024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837277 eV

  energy without entropy =    -1002.78837277  energy(sigma->0) =    -1002.78837277


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




--------------------------------------- Iteration     14(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4381
    SETDIJ:  cpu time      1.8082: real time      1.8128
    TRIAL :  cpu time      1.7222: real time      1.7267
    CORREC:  cpu time      3.0685: real time      3.0765
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1740: real time      7.1933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4144385E-07  (-0.1190033E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672839 magnetization      -0.0696361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95925997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81237725
  PAW double counting   =     84627.20888429   -92060.40730964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07632160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837273 eV

  energy without entropy =    -1002.78837273  energy(sigma->0) =    -1002.78837273


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




--------------------------------------- Iteration     14(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4356
    SETDIJ:  cpu time      1.7924: real time      1.7970
    TRIAL :  cpu time      1.8104: real time      1.8155
    CORREC:  cpu time      3.0893: real time      3.0975
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.2709: real time      7.2905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3137393E-07  (-0.1174739E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672882 magnetization      -0.0696359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.95993706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81240927
  PAW double counting   =     84627.20817077   -92060.40666087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07561175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837269 eV

  energy without entropy =    -1002.78837269  energy(sigma->0) =    -1002.78837269


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




--------------------------------------- Iteration     14(  53)  ---------------------------------------


    POTLOK:  cpu time      0.5033: real time      0.5045
    SETDIJ:  cpu time      1.7774: real time      1.7820
    TRIAL :  cpu time      1.7865: real time      1.7914
    CORREC:  cpu time      3.0801: real time      3.0883
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.2863: real time      7.3058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2306479E-07  (-0.1154643E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672924 magnetization      -0.0696357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96061277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81244136
  PAW double counting   =     84627.20746399   -92060.40601860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07490359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837267 eV

  energy without entropy =    -1002.78837267  energy(sigma->0) =    -1002.78837267


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




--------------------------------------- Iteration     14(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4410
    SETDIJ:  cpu time      1.7800: real time      1.7844
    TRIAL :  cpu time      1.7566: real time      1.7616
    CORREC:  cpu time      3.1228: real time      3.1309
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.2444: real time      7.2638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1642911E-07  (-0.1129822E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1672966 magnetization      -0.0696355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96128425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81247340
  PAW double counting   =     84627.20676628   -92060.40538491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07420012
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837266 eV

  energy without entropy =    -1002.78837266  energy(sigma->0) =    -1002.78837266


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




--------------------------------------- Iteration     14(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4652
    SETDIJ:  cpu time      1.7840: real time      1.7886
    TRIAL :  cpu time      1.8050: real time      1.8135
    CORREC:  cpu time      3.1792: real time      3.1876
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3731: real time      7.3966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1130684E-07  (-0.1101184E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673007 magnetization      -0.0696353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96194818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81250522
  PAW double counting   =     84627.20608019   -92060.40476207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07350474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837264 eV

  energy without entropy =    -1002.78837264  energy(sigma->0) =    -1002.78837264


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




--------------------------------------- Iteration     14(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4809
    SETDIJ:  cpu time      1.7932: real time      1.7978
    TRIAL :  cpu time      1.8928: real time      1.8979
    CORREC:  cpu time      3.2311: real time      3.2396
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.5471: real time      7.5669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7537892E-08  (-0.1073212E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673048 magnetization      -0.0696351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96260236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81253671
  PAW double counting   =     84627.20540652   -92060.40415071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07281974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837264 eV

  energy without entropy =    -1002.78837264  energy(sigma->0) =    -1002.78837264


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




--------------------------------------- Iteration     14(  57)  ---------------------------------------


    POTLOK:  cpu time      0.5066: real time      0.5080
    SETDIJ:  cpu time      1.9030: real time      1.9079
    TRIAL :  cpu time      1.7731: real time      1.7780
    CORREC:  cpu time      3.0653: real time      3.0734
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      7.3859: real time      7.4061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4190952E-08  (-0.1040898E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673087 magnetization      -0.0696349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96324798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81256793
  PAW double counting   =     84627.20474781   -92060.40355522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07214211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837263 eV

  energy without entropy =    -1002.78837263  energy(sigma->0) =    -1002.78837263


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




--------------------------------------- Iteration     14(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.7995: real time      1.8041
    TRIAL :  cpu time      1.7710: real time      1.7758
    CORREC:  cpu time      3.0622: real time      3.0703
    CHARGE:  cpu time      0.1369: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      7.2148: real time      7.2342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2037268E-08  (-0.1007240E-06)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673126 magnetization      -0.0696347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96388066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81259863
  PAW double counting   =     84627.20410811   -92060.40297891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07147674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837263 eV

  energy without entropy =    -1002.78837263  energy(sigma->0) =    -1002.78837263


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




--------------------------------------- Iteration     14(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4370: real time      0.4382
    SETDIJ:  cpu time      1.7880: real time      1.7924
    TRIAL :  cpu time      1.7213: real time      1.7261
    CORREC:  cpu time      3.0678: real time      3.0759
    EDDIAG:  cpu time      0.4631: real time      0.4644
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.6168: real time      7.6372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6693881E-09  (-0.9729092E-07)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673164 magnetization      -0.0696345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.15721411
  Ewald energy   TEWEN  =     -6055.80079877
  -Hartree energ DENC   =    -63629.96449904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81262874
  PAW double counting   =     84627.20348684   -92060.40242071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.07082541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78837263 eV

  energy without entropy =    -1002.78837263  energy(sigma->0) =    -1002.78837263


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


  average scaling for gradient   0.6000


 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 -86.7619       2 -54.8973       3 -51.8276       4 -55.2419       5 -55.1969
       6 -50.7573       7 -50.6283       8 -52.0926       9 -50.2704      10-103.7019
      11-105.2052      12-103.9197      13-104.8418      14-105.3944      15-103.9592
      16-105.2405      17-106.3413      18-105.7789      19-105.4272      20-105.5107
      21-105.3684      22-104.2997      23-105.5055      24 -85.3711      25 -85.5075
      26 -86.4087      27 -85.3008      28 -85.3643      29 -85.7422      30 -85.2882
      31 -83.7944      32 -87.3212      33 -85.5779      34 -84.4526      35 -85.3102
      36 -85.5300      37 -86.2850      38-126.0399      39-122.9820      40-125.6444
      41-126.5979      42-127.8867      43-125.5869      44-125.4545      45-124.9828
      46-122.3329      47-123.4018      48-127.4039      49-125.3366      50-125.6449
      51-125.5845      52-125.3789      53-124.9139      54-124.2423      55-123.0742
      56-123.3314      57-122.5796      58-125.4136      59-126.5561      60-127.3449
      61-125.4480      62-125.5787      63-125.3554      64-124.2553      65-125.3707
      66-125.1090      67-125.1424      68-125.4552      69-122.5340      70-125.5731
      71-127.7911      72-122.5221      73-126.2386      74-123.6563      75-123.1484
      76-125.0430      77-127.6392      78-126.8594      79-126.7952      80-122.8251
      81-126.9638      82-124.3158      83-122.5726      84-126.0139      85-123.6349
      86-125.4427      87-125.9134      88-125.4493      89-125.5289      90-124.0076
      91-125.5598      92-123.7121      93-123.1251      94-126.7978      95-127.1836
      96-125.4663      97-125.3568      98-123.9613      99-124.9319     100-126.0971
     101-125.0543     102-126.9696     103-126.7864     104-127.0901     105-122.3023
     106-123.9215     107-125.6401     108-124.7074     109-123.3173
 
 
 
 E-fermi :  -0.0972     XC(G=0):  -6.7225     alpha+bet : -6.1692

 Fermi energy:        -0.0971566266

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1952      1.00000
      2    -141.1535      1.00000
      3    -140.8505      1.00000
      4    -138.0279      1.00000
      5    -137.7506      1.00000
      6    -136.6905      1.00000
      7    -136.5544      1.00000
      8    -136.2000      1.00000
      9    -113.9978      1.00000
     10    -107.1666      1.00000
     11    -106.6045      1.00000
     12    -106.3367      1.00000
     13    -106.3299      1.00000
     14    -106.2492      1.00000
     15    -106.2189      1.00000
     16    -106.1895      1.00000
     17    -106.0629      1.00000
     18    -106.0281      1.00000
     19    -105.6641      1.00000
     20    -105.1214      1.00000
     21    -104.7808      1.00000
     22    -104.7465      1.00000
     23    -104.5246      1.00000
     24     -95.4397      1.00000
     25     -95.4112      1.00000
     26     -95.3989      1.00000
     27     -95.3906      1.00000
     28     -95.3771      1.00000
     29     -95.3457      1.00000
     30     -95.1008      1.00000
     31     -95.0629      1.00000
     32     -95.0478      1.00000
     33     -92.3210      1.00000
     34     -92.2104      1.00000
     35     -92.1969      1.00000
     36     -92.0447      1.00000
     37     -91.9332      1.00000
     38     -91.9152      1.00000
     39     -90.9163      1.00000
     40     -90.9065      1.00000
     41     -90.8922      1.00000
     42     -90.8006      1.00000
     43     -90.7681      1.00000
     44     -90.7391      1.00000
     45     -90.4264      1.00000
     46     -90.4154      1.00000
     47     -90.4037      1.00000
     48     -69.9560      1.00000
     49     -69.9285      1.00000
     50     -69.9031      1.00000
     51     -66.9370      1.00000
     52     -66.8883      1.00000
     53     -66.8592      1.00000
     54     -66.3573      1.00000
     55     -66.3431      1.00000
     56     -66.2969      1.00000
     57     -66.1105      1.00000
     58     -66.0862      1.00000
     59     -66.0711      1.00000
     60     -66.0632      1.00000
     61     -66.0173      1.00000
     62     -66.0140      1.00000
     63     -66.0109      1.00000
     64     -65.9887      1.00000
     65     -65.9710      1.00000
     66     -65.9609      1.00000
     67     -65.9538      1.00000
     68     -65.9395      1.00000
     69     -65.9332      1.00000
     70     -65.9100      1.00000
     71     -65.8594      1.00000
     72     -65.8435      1.00000
     73     -65.7948      1.00000
     74     -65.7875      1.00000
     75     -65.7722      1.00000
     76     -65.7425      1.00000
     77     -65.6993      1.00000
     78     -65.4168      1.00000
     79     -65.3929      1.00000
     80     -65.3683      1.00000
     81     -64.9020      1.00000
     82     -64.8597      1.00000
     83     -64.7867      1.00000
     84     -64.5602      1.00000
     85     -64.5258      1.00000
     86     -64.5077      1.00000
     87     -64.4773      1.00000
     88     -64.4598      1.00000
     89     -64.4171      1.00000
     90     -64.2907      1.00000
     91     -64.2598      1.00000
     92     -64.2076      1.00000
     93     -26.6634      1.00000
     94     -25.8799      1.00000
     95     -25.8664      1.00000
     96     -25.3581      1.00000
     97     -25.1185      1.00000
     98     -25.0577      1.00000
     99     -25.0171      1.00000
    100     -24.8224      1.00000
    101     -24.7383      1.00000
    102     -24.7265      1.00000
    103     -24.5717      1.00000
    104     -24.5682      1.00000
    105     -24.4273      1.00000
    106     -24.1691      1.00000
    107     -23.9944      1.00000
    108     -23.8998      1.00000
    109     -23.7787      1.00000
    110     -23.4583      1.00000
    111     -23.2620      1.00000
    112     -23.1907      1.00000
    113     -23.1468      1.00000
    114     -23.1277      1.00000
    115     -23.0722      1.00000
    116     -23.0251      1.00000
    117     -22.9914      1.00000
    118     -22.9587      1.00000
    119     -22.8417      1.00000
    120     -22.8032      1.00000
    121     -22.7654      1.00000
    122     -22.6705      1.00000
    123     -22.5367      1.00000
    124     -22.4197      1.00000
    125     -22.3248      1.00000
    126     -22.2600      1.00000
    127     -22.2320      1.00000
    128     -22.1741      1.00000
    129     -22.1173      1.00000
    130     -22.1105      1.00000
    131     -22.1075      1.00000
    132     -22.0850      1.00000
    133     -22.0371      1.00000
    134     -22.0082      1.00000
    135     -21.9633      1.00000
    136     -21.9443      1.00000
    137     -21.8972      1.00000
    138     -21.7867      1.00000
    139     -21.7463      1.00000
    140     -21.7341      1.00000
    141     -21.5280      1.00000
    142     -21.3406      1.00000
    143     -21.1586      1.00000
    144     -20.8601      1.00000
    145     -20.8074      1.00000
    146     -20.7417      1.00000
    147     -20.6734      1.00000
    148     -20.6086      1.00000
    149     -20.3864      1.00000
    150     -20.3500      1.00000
    151     -19.9755      1.00000
    152     -19.9038      1.00000
    153     -19.8841      1.00000
    154     -19.8023      1.00000
    155     -19.5562      1.00000
    156     -19.3129      1.00000
    157     -19.3000      1.00000
    158     -19.1246      1.00000
    159     -18.9781      1.00000
    160     -18.8884      1.00000
    161     -18.8270      1.00000
    162     -18.7910      1.00000
    163     -18.5855      1.00000
    164     -18.4066      1.00000
    165     -15.1548      1.00000
    166     -14.3537      1.00000
    167     -14.1146      1.00000
    168     -13.9108      1.00000
    169     -13.3991      1.00000
    170     -12.9231      1.00000
    171     -12.8047      1.00000
    172     -12.6347      1.00000
    173     -12.4431      1.00000
    174     -12.3144      1.00000
    175     -12.1139      1.00000
    176     -11.9729      1.00000
    177     -11.6389      1.00000
    178     -11.6269      1.00000
    179     -11.4699      1.00000
    180     -11.3494      1.00000
    181     -10.9921      1.00000
    182     -10.8191      1.00000
    183     -10.7123      1.00000
    184     -10.6593      1.00000
    185     -10.4855      1.00000
    186     -10.4190      1.00000
    187     -10.3444      1.00000
    188     -10.2494      1.00000
    189     -10.1301      1.00000
    190     -10.0927      1.00000
    191     -10.0060      1.00000
    192      -9.8682      1.00000
    193      -9.7837      1.00000
    194      -9.6721      1.00000
    195      -9.5834      1.00000
    196      -9.4969      1.00000
    197      -9.3928      1.00000
    198      -9.3305      1.00000
    199      -9.2691      1.00000
    200      -9.1302      1.00000
    201      -9.0387      1.00000
    202      -9.0035      1.00000
    203      -8.9927      1.00000
    204      -8.9202      1.00000
    205      -8.9087      1.00000
    206      -8.8803      1.00000
    207      -8.8444      1.00000
    208      -8.7907      1.00000
    209      -8.6900      1.00000
    210      -8.6344      1.00000
    211      -8.5629      1.00000
    212      -8.5418      1.00000
    213      -8.5117      1.00000
    214      -8.3699      1.00000
    215      -8.3559      1.00000
    216      -8.3013      1.00000
    217      -8.1038      1.00000
    218      -8.0478      1.00000
    219      -7.9539      1.00000
    220      -7.8711      1.00000
    221      -7.8458      1.00000
    222      -7.7634      1.00000
    223      -7.7155      1.00000
    224      -7.6843      1.00000
    225      -7.6583      1.00000
    226      -7.5923      1.00000
    227      -7.5592      1.00000
    228      -7.5189      1.00000
    229      -7.4549      1.00000
    230      -7.4144      1.00000
    231      -7.4097      1.00000
    232      -7.3427      1.00000
    233      -7.3294      1.00000
    234      -7.2800      1.00000
    235      -7.1768      1.00000
    236      -7.0932      1.00000
    237      -7.0035      1.00000
    238      -6.8752      1.00000
    239      -6.8573      1.00000
    240      -6.8181      1.00000
    241      -6.7355      1.00000
    242      -6.6965      1.00000
    243      -6.6334      1.00000
    244      -6.5877      1.00000
    245      -6.5381      1.00000
    246      -6.5048      1.00000
    247      -6.4718      1.00000
    248      -6.4029      1.00000
    249      -6.3806      1.00000
    250      -6.3589      1.00000
    251      -6.2820      1.00000
    252      -6.2504      1.00000
    253      -6.2330      1.00000
    254      -6.1945      1.00000
    255      -6.1542      1.00000
    256      -6.1343      1.00000
    257      -6.1022      1.00000
    258      -6.0753      1.00000
    259      -6.0231      1.00000
    260      -6.0029      1.00000
    261      -5.9882      1.00000
    262      -5.9652      1.00000
    263      -5.9377      1.00000
    264      -5.9215      1.00000
    265      -5.8824      1.00000
    266      -5.8632      1.00000
    267      -5.8434      1.00000
    268      -5.8304      1.00000
    269      -5.7891      1.00000
    270      -5.7711      1.00000
    271      -5.7494      1.00000
    272      -5.7080      1.00000
    273      -5.6782      1.00000
    274      -5.6556      1.00000
    275      -5.6290      1.00000
    276      -5.6061      1.00000
    277      -5.5902      1.00000
    278      -5.5714      1.00000
    279      -5.5393      1.00000
    280      -5.5089      1.00000
    281      -5.4780      1.00000
    282      -5.4470      1.00000
    283      -5.4349      1.00000
    284      -5.4168      1.00000
    285      -5.3822      1.00000
    286      -5.3665      1.00000
    287      -5.3561      1.00000
    288      -5.3377      1.00000
    289      -5.3260      1.00000
    290      -5.2799      1.00000
    291      -5.2699      1.00000
    292      -5.2343      1.00000
    293      -5.1752      1.00000
    294      -5.1370      1.00000
    295      -5.1251      1.00000
    296      -5.0872      1.00000
    297      -5.0450      1.00000
    298      -4.9909      1.00000
    299      -4.9787      1.00000
    300      -4.9196      1.00000
    301      -4.8543      1.00000
    302      -4.8371      1.00000
    303      -4.8044      1.00000
    304      -4.7134      1.00000
    305      -4.7018      1.00000
    306      -4.6556      1.00000
    307      -4.6307      1.00000
    308      -4.5388      1.00000
    309      -4.5149      1.00000
    310      -4.4997      1.00000
    311      -4.4474      1.00000
    312      -4.4220      1.00000
    313      -4.3791      1.00000
    314      -4.3671      1.00000
    315      -4.3470      1.00000
    316      -4.3021      1.00000
    317      -4.2861      1.00000
    318      -4.2553      1.00000
    319      -4.2418      1.00000
    320      -4.1823      1.00000
    321      -4.1557      1.00000
    322      -4.1184      1.00000
    323      -4.0832      1.00000
    324      -4.0610      1.00000
    325      -4.0397      1.00000
    326      -3.9688      1.00000
    327      -3.9331      1.00000
    328      -3.9265      1.00000
    329      -3.8910      1.00000
    330      -3.8792      1.00000
    331      -3.8567      1.00000
    332      -3.8305      1.00000
    333      -3.8277      1.00000
    334      -3.8075      1.00000
    335      -3.7609      1.00000
    336      -3.7372      1.00000
    337      -3.7055      1.00000
    338      -3.6919      1.00000
    339      -3.6483      1.00000
    340      -3.6294      1.00000
    341      -3.6023      1.00000
    342      -3.5737      1.00000
    343      -3.5086      1.00000
    344      -3.4807      1.00000
    345      -3.4185      1.00000
    346      -3.3519      1.00000
    347      -3.3344      1.00000
    348      -3.2916      1.00000
    349      -3.2391      1.00000
    350      -3.1588      1.00000
    351      -3.1524      1.00000
    352      -3.0873      1.00000
    353      -3.0780      1.00000
    354      -2.9986      1.00000
    355      -2.9286      1.00000
    356      -2.9149      1.00000
    357      -2.8694      1.00000
    358      -2.8069      1.00000
    359      -2.7841      1.00000
    360      -2.7660      1.00000
    361      -2.7232      1.00000
    362      -2.6845      1.00000
    363      -2.5662      1.00000
    364      -2.4995      1.00000
    365      -2.4767      1.00000
    366      -2.4336      1.00000
    367      -2.3740      1.00000
    368      -2.3408      1.00000
    369      -2.3113      1.00000
    370      -2.2244      1.00000
    371      -2.1488      1.00000
    372      -1.8714      1.00000
    373      -1.8157      1.00000
    374      -1.7839      1.00000
    375      -1.6606      1.00000
    376      -1.6355      1.00000
    377      -1.4874      1.00000
    378      -1.4422      1.00000
    379      -1.3048      1.00000
    380      -1.0361      1.00000
    381      -0.7777      1.00000
    382      -0.7541      1.00000
    383      -0.7238      1.00000
    384      -0.7182      1.00000
    385      -0.7059      1.00000
    386      -0.4422      1.00000
    387       3.1421      0.00000
    388       3.7276      0.00000
    389       3.8407      0.00000
    390       3.9386      0.00000
    391       4.3095      0.00000
    392       4.5379      0.00000
    393       4.6320      0.00000
    394       4.7817      0.00000
    395       4.8462      0.00000
    396       4.9056      0.00000
    397       4.9478      0.00000
    398       5.0497      0.00000
    399       5.1955      0.00000
    400       5.2364      0.00000
    401       5.4558      0.00000
    402       5.4934      0.00000
    403       5.4988      0.00000
    404       5.5582      0.00000
    405       5.6672      0.00000
    406       5.7153      0.00000
    407       5.7577      0.00000
    408       5.7760      0.00000
    409       5.9134      0.00000
    410       5.9636      0.00000
    411       5.9661      0.00000
    412       6.0106      0.00000
    413       6.0420      0.00000
    414       6.0985      0.00000
    415       6.1244      0.00000
    416       6.1953      0.00000
    417       6.2134      0.00000
    418       6.2786      0.00000
    419       6.3204      0.00000
    420       6.3764      0.00000
    421       6.4118      0.00000
    422       6.4641      0.00000
    423       6.5055      0.00000
    424       6.5374      0.00000
    425       6.5887      0.00000
    426       6.6188      0.00000
    427       6.6866      0.00000
    428       6.7058      0.00000
    429       6.7790      0.00000
    430       6.8309      0.00000
    431       6.8902      0.00000
    432       6.9361      0.00000
    433       6.9514      0.00000
    434       6.9892      0.00000
    435       6.9950      0.00000
    436       7.0859      0.00000
    437       7.1011      0.00000
    438       7.1561      0.00000
    439       7.1943      0.00000
    440       7.2489      0.00000
    441       7.2724      0.00000
    442       7.2885      0.00000
    443       7.3436      0.00000
    444       7.3699      0.00000
    445       7.3923      0.00000
    446       7.4330      0.00000
    447       7.4387      0.00000
    448       7.4717      0.00000
    449       7.4913      0.00000
    450       7.5244      0.00000
    451       7.5461      0.00000
    452       7.5766      0.00000
    453       7.5849      0.00000
    454       7.6221      0.00000
    455       7.6622      0.00000
    456       7.7037      0.00000
    457       7.7511      0.00000
    458       7.7662      0.00000
    459       7.7824      0.00000
    460       7.8043      0.00000
    461       7.8312      0.00000
    462       7.8700      0.00000
    463       7.8958      0.00000
    464       7.9261      0.00000
    465       7.9482      0.00000
    466       7.9932      0.00000
    467       8.0113      0.00000
    468       8.0299      0.00000
    469       8.0958      0.00000
    470       8.1267      0.00000
    471       8.1528      0.00000
    472       8.1627      0.00000
    473       8.2126      0.00000
    474       8.2257      0.00000
    475       8.2368      0.00000
    476       8.2815      0.00000
    477       8.3079      0.00000
    478       8.3415      0.00000
    479       8.3658      0.00000
    480       8.3978      0.00000
    481       8.4236      0.00000
    482       8.4406      0.00000
    483       8.4825      0.00000
    484       8.5393      0.00000
    485       8.5884      0.00000
    486       8.6218      0.00000
    487       8.6376      0.00000
    488       8.6847      0.00000
    489       8.7036      0.00000
    490       8.7379      0.00000
    491       8.7547      0.00000
    492       8.7658      0.00000
    493       8.8001      0.00000
    494       8.8722      0.00000
    495       8.8954      0.00000
    496       8.9069      0.00000
    497       8.9510      0.00000
    498       8.9988      0.00000
    499       9.0118      0.00000
    500       9.0905      0.00000
    501       9.0995      0.00000
    502       9.1266      0.00000
    503       9.1466      0.00000
    504       9.1842      0.00000
    505       9.2087      0.00000
    506       9.2453      0.00000
    507       9.2676      0.00000
    508       9.2900      0.00000
    509       9.3502      0.00000
    510       9.4398      0.00000
    511       9.4619      0.00000
    512       9.4667      0.00000
    513       9.4862      0.00000
    514       9.5046      0.00000
    515       9.5217      0.00000
    516       9.6027      0.00000
    517       9.6291      0.00000
    518       9.6687      0.00000
    519       9.7444      0.00000
    520       9.7781      0.00000
 Fermi energy:        -0.0971566266

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.1953      1.00000
      2    -141.1532      1.00000
      3    -140.8506      1.00000
      4    -138.0279      1.00000
      5    -137.7506      1.00000
      6    -136.6906      1.00000
      7    -136.5544      1.00000
      8    -136.2000      1.00000
      9    -114.0828      1.00000
     10    -107.1665      1.00000
     11    -106.6045      1.00000
     12    -106.3367      1.00000
     13    -106.3299      1.00000
     14    -106.2492      1.00000
     15    -106.2188      1.00000
     16    -106.1895      1.00000
     17    -106.0629      1.00000
     18    -106.0281      1.00000
     19    -105.6641      1.00000
     20    -105.1214      1.00000
     21    -104.7808      1.00000
     22    -104.7465      1.00000
     23    -104.5246      1.00000
     24     -95.4399      1.00000
     25     -95.4114      1.00000
     26     -95.3990      1.00000
     27     -95.3906      1.00000
     28     -95.3775      1.00000
     29     -95.3458      1.00000
     30     -95.1007      1.00000
     31     -95.0629      1.00000
     32     -95.0478      1.00000
     33     -92.3210      1.00000
     34     -92.2104      1.00000
     35     -92.1969      1.00000
     36     -92.0447      1.00000
     37     -91.9332      1.00000
     38     -91.9152      1.00000
     39     -90.9163      1.00000
     40     -90.9065      1.00000
     41     -90.8922      1.00000
     42     -90.8006      1.00000
     43     -90.7681      1.00000
     44     -90.7391      1.00000
     45     -90.4264      1.00000
     46     -90.4154      1.00000
     47     -90.4037      1.00000
     48     -70.0000      1.00000
     49     -69.9933      1.00000
     50     -69.9782      1.00000
     51     -66.9370      1.00000
     52     -66.8880      1.00000
     53     -66.8592      1.00000
     54     -66.3573      1.00000
     55     -66.3431      1.00000
     56     -66.2969      1.00000
     57     -66.1105      1.00000
     58     -66.0862      1.00000
     59     -66.0711      1.00000
     60     -66.0632      1.00000
     61     -66.0173      1.00000
     62     -66.0140      1.00000
     63     -66.0109      1.00000
     64     -65.9887      1.00000
     65     -65.9710      1.00000
     66     -65.9608      1.00000
     67     -65.9538      1.00000
     68     -65.9395      1.00000
     69     -65.9332      1.00000
     70     -65.9100      1.00000
     71     -65.8593      1.00000
     72     -65.8435      1.00000
     73     -65.7948      1.00000
     74     -65.7875      1.00000
     75     -65.7722      1.00000
     76     -65.7425      1.00000
     77     -65.6992      1.00000
     78     -65.4168      1.00000
     79     -65.3929      1.00000
     80     -65.3683      1.00000
     81     -64.9020      1.00000
     82     -64.8597      1.00000
     83     -64.7867      1.00000
     84     -64.5602      1.00000
     85     -64.5258      1.00000
     86     -64.5077      1.00000
     87     -64.4773      1.00000
     88     -64.4598      1.00000
     89     -64.4171      1.00000
     90     -64.2907      1.00000
     91     -64.2598      1.00000
     92     -64.2076      1.00000
     93     -26.6566      1.00000
     94     -25.8797      1.00000
     95     -25.8578      1.00000
     96     -25.3518      1.00000
     97     -25.1166      1.00000
     98     -25.0552      1.00000
     99     -25.0149      1.00000
    100     -24.8223      1.00000
    101     -24.7374      1.00000
    102     -24.7257      1.00000
    103     -24.5682      1.00000
    104     -24.5665      1.00000
    105     -24.4235      1.00000
    106     -24.1690      1.00000
    107     -23.9803      1.00000
    108     -23.8798      1.00000
    109     -23.7708      1.00000
    110     -23.4502      1.00000
    111     -23.2548      1.00000
    112     -23.1902      1.00000
    113     -23.1461      1.00000
    114     -23.1271      1.00000
    115     -23.0693      1.00000
    116     -23.0220      1.00000
    117     -22.9913      1.00000
    118     -22.9586      1.00000
    119     -22.8403      1.00000
    120     -22.8018      1.00000
    121     -22.7647      1.00000
    122     -22.6704      1.00000
    123     -22.5284      1.00000
    124     -22.4168      1.00000
    125     -22.3248      1.00000
    126     -22.2591      1.00000
    127     -22.2316      1.00000
    128     -22.1735      1.00000
    129     -22.1168      1.00000
    130     -22.1096      1.00000
    131     -22.1072      1.00000
    132     -22.0849      1.00000
    133     -22.0369      1.00000
    134     -22.0081      1.00000
    135     -21.9633      1.00000
    136     -21.9442      1.00000
    137     -21.8971      1.00000
    138     -21.7867      1.00000
    139     -21.7463      1.00000
    140     -21.7341      1.00000
    141     -21.5183      1.00000
    142     -21.3394      1.00000
    143     -21.1581      1.00000
    144     -20.8600      1.00000
    145     -20.8074      1.00000
    146     -20.7417      1.00000
    147     -20.6734      1.00000
    148     -20.6085      1.00000
    149     -20.3863      1.00000
    150     -20.3500      1.00000
    151     -19.9754      1.00000
    152     -19.9038      1.00000
    153     -19.8841      1.00000
    154     -19.8023      1.00000
    155     -19.5562      1.00000
    156     -19.3128      1.00000
    157     -19.3000      1.00000
    158     -19.1246      1.00000
    159     -18.9781      1.00000
    160     -18.8884      1.00000
    161     -18.8270      1.00000
    162     -18.7910      1.00000
    163     -18.5855      1.00000
    164     -18.4066      1.00000
    165     -15.1506      1.00000
    166     -14.3537      1.00000
    167     -14.1106      1.00000
    168     -13.9062      1.00000
    169     -13.3964      1.00000
    170     -12.9187      1.00000
    171     -12.8045      1.00000
    172     -12.6325      1.00000
    173     -12.4408      1.00000
    174     -12.3134      1.00000
    175     -12.1135      1.00000
    176     -11.9700      1.00000
    177     -11.6312      1.00000
    178     -11.6205      1.00000
    179     -11.4685      1.00000
    180     -11.3464      1.00000
    181     -10.9868      1.00000
    182     -10.8172      1.00000
    183     -10.7102      1.00000
    184     -10.6547      1.00000
    185     -10.4839      1.00000
    186     -10.4176      1.00000
    187     -10.3430      1.00000
    188     -10.2469      1.00000
    189     -10.1288      1.00000
    190     -10.0917      1.00000
    191     -10.0050      1.00000
    192      -9.8664      1.00000
    193      -9.7821      1.00000
    194      -9.6710      1.00000
    195      -9.5819      1.00000
    196      -9.4963      1.00000
    197      -9.3910      1.00000
    198      -9.3291      1.00000
    199      -9.2676      1.00000
    200      -9.1278      1.00000
    201      -9.0371      1.00000
    202      -9.0012      1.00000
    203      -8.9910      1.00000
    204      -8.9176      1.00000
    205      -8.9075      1.00000
    206      -8.8778      1.00000
    207      -8.8415      1.00000
    208      -8.7898      1.00000
    209      -8.6893      1.00000
    210      -8.6316      1.00000
    211      -8.5613      1.00000
    212      -8.5413      1.00000
    213      -8.5096      1.00000
    214      -8.3669      1.00000
    215      -8.3533      1.00000
    216      -8.2964      1.00000
    217      -8.0936      1.00000
    218      -8.0415      1.00000
    219      -7.9528      1.00000
    220      -7.8695      1.00000
    221      -7.8441      1.00000
    222      -7.7464      1.00000
    223      -7.7087      1.00000
    224      -7.6792      1.00000
    225      -7.6531      1.00000
    226      -7.5879      1.00000
    227      -7.5556      1.00000
    228      -7.5161      1.00000
    229      -7.4496      1.00000
    230      -7.4109      1.00000
    231      -7.4041      1.00000
    232      -7.3418      1.00000
    233      -7.3276      1.00000
    234      -7.2794      1.00000
    235      -7.1680      1.00000
    236      -7.0907      1.00000
    237      -6.9994      1.00000
    238      -6.8721      1.00000
    239      -6.8563      1.00000
    240      -6.8137      1.00000
    241      -6.7326      1.00000
    242      -6.6936      1.00000
    243      -6.6319      1.00000
    244      -6.5849      1.00000
    245      -6.5358      1.00000
    246      -6.5029      1.00000
    247      -6.4693      1.00000
    248      -6.4013      1.00000
    249      -6.3746      1.00000
    250      -6.3567      1.00000
    251      -6.2806      1.00000
    252      -6.2468      1.00000
    253      -6.2315      1.00000
    254      -6.1941      1.00000
    255      -6.1498      1.00000
    256      -6.1323      1.00000
    257      -6.0989      1.00000
    258      -6.0714      1.00000
    259      -6.0218      1.00000
    260      -6.0002      1.00000
    261      -5.9855      1.00000
    262      -5.9633      1.00000
    263      -5.9333      1.00000
    264      -5.9170      1.00000
    265      -5.8647      1.00000
    266      -5.8593      1.00000
    267      -5.8421      1.00000
    268      -5.8264      1.00000
    269      -5.7857      1.00000
    270      -5.7702      1.00000
    271      -5.7475      1.00000
    272      -5.7031      1.00000
    273      -5.6756      1.00000
    274      -5.6533      1.00000
    275      -5.6159      1.00000
    276      -5.6051      1.00000
    277      -5.5862      1.00000
    278      -5.5704      1.00000
    279      -5.5381      1.00000
    280      -5.5073      1.00000
    281      -5.4762      1.00000
    282      -5.4458      1.00000
    283      -5.4339      1.00000
    284      -5.4144      1.00000
    285      -5.3808      1.00000
    286      -5.3646      1.00000
    287      -5.3547      1.00000
    288      -5.3360      1.00000
    289      -5.3249      1.00000
    290      -5.2780      1.00000
    291      -5.2675      1.00000
    292      -5.2335      1.00000
    293      -5.1730      1.00000
    294      -5.1356      1.00000
    295      -5.1204      1.00000
    296      -5.0817      1.00000
    297      -5.0416      1.00000
    298      -4.9904      1.00000
    299      -4.9754      1.00000
    300      -4.9171      1.00000
    301      -4.8507      1.00000
    302      -4.8365      1.00000
    303      -4.7976      1.00000
    304      -4.7089      1.00000
    305      -4.6965      1.00000
    306      -4.6546      1.00000
    307      -4.6280      1.00000
    308      -4.5381      1.00000
    309      -4.5131      1.00000
    310      -4.4971      1.00000
    311      -4.4461      1.00000
    312      -4.4200      1.00000
    313      -4.3774      1.00000
    314      -4.3662      1.00000
    315      -4.3459      1.00000
    316      -4.3007      1.00000
    317      -4.2849      1.00000
    318      -4.2551      1.00000
    319      -4.2411      1.00000
    320      -4.1815      1.00000
    321      -4.1527      1.00000
    322      -4.1179      1.00000
    323      -4.0809      1.00000
    324      -4.0602      1.00000
    325      -4.0393      1.00000
    326      -3.9683      1.00000
    327      -3.9329      1.00000
    328      -3.9253      1.00000
    329      -3.8905      1.00000
    330      -3.8787      1.00000
    331      -3.8560      1.00000
    332      -3.8300      1.00000
    333      -3.8273      1.00000
    334      -3.8072      1.00000
    335      -3.7606      1.00000
    336      -3.7367      1.00000
    337      -3.7051      1.00000
    338      -3.6917      1.00000
    339      -3.6465      1.00000
    340      -3.6290      1.00000
    341      -3.6021      1.00000
    342      -3.5735      1.00000
    343      -3.5083      1.00000
    344      -3.4801      1.00000
    345      -3.4181      1.00000
    346      -3.3504      1.00000
    347      -3.3336      1.00000
    348      -3.2903      1.00000
    349      -3.2372      1.00000
    350      -3.1573      1.00000
    351      -3.1501      1.00000
    352      -3.0860      1.00000
    353      -3.0778      1.00000
    354      -2.9979      1.00000
    355      -2.9283      1.00000
    356      -2.9148      1.00000
    357      -2.8693      1.00000
    358      -2.8067      1.00000
    359      -2.7839      1.00000
    360      -2.7659      1.00000
    361      -2.7230      1.00000
    362      -2.6844      1.00000
    363      -2.5661      1.00000
    364      -2.4995      1.00000
    365      -2.4766      1.00000
    366      -2.4334      1.00000
    367      -2.3740      1.00000
    368      -2.3408      1.00000
    369      -2.3113      1.00000
    370      -2.2244      1.00000
    371      -2.1488      1.00000
    372      -1.8713      1.00000
    373      -1.8156      1.00000
    374      -1.7837      1.00000
    375      -1.6606      1.00000
    376      -1.6355      1.00000
    377      -1.4874      1.00000
    378      -1.4422      1.00000
    379      -1.3048      1.00000
    380      -1.0361      1.00000
    381      -0.6022      1.00000
    382      -0.5814      1.00000
    383      -0.5538      1.00000
    384      -0.5343      1.00000
    385      -0.5281      1.00000
    386       0.9391      0.00000
    387       3.2300      0.00000
    388       4.0162      0.00000
    389       4.0997      0.00000
    390       4.2608      0.00000
    391       4.4498      0.00000
    392       4.6789      0.00000
    393       4.8452      0.00000
    394       4.8633      0.00000
    395       4.9455      0.00000
    396       5.0096      0.00000
    397       5.0627      0.00000
    398       5.1417      0.00000
    399       5.2307      0.00000
    400       5.2645      0.00000
    401       5.4762      0.00000
    402       5.5087      0.00000
    403       5.5226      0.00000
    404       5.5682      0.00000
    405       5.6905      0.00000
    406       5.7271      0.00000
    407       5.8077      0.00000
    408       5.8527      0.00000
    409       5.9463      0.00000
    410       5.9725      0.00000
    411       6.0014      0.00000
    412       6.0375      0.00000
    413       6.0906      0.00000
    414       6.1210      0.00000
    415       6.1378      0.00000
    416       6.2211      0.00000
    417       6.2341      0.00000
    418       6.2973      0.00000
    419       6.3527      0.00000
    420       6.4015      0.00000
    421       6.4344      0.00000
    422       6.4872      0.00000
    423       6.5143      0.00000
    424       6.5614      0.00000
    425       6.6276      0.00000
    426       6.6301      0.00000
    427       6.6998      0.00000
    428       6.7371      0.00000
    429       6.8078      0.00000
    430       6.8520      0.00000
    431       6.8995      0.00000
    432       6.9504      0.00000
    433       6.9635      0.00000
    434       6.9956      0.00000
    435       7.0009      0.00000
    436       7.0942      0.00000
    437       7.1216      0.00000
    438       7.1702      0.00000
    439       7.2109      0.00000
    440       7.2589      0.00000
    441       7.2977      0.00000
    442       7.2983      0.00000
    443       7.3492      0.00000
    444       7.3840      0.00000
    445       7.4032      0.00000
    446       7.4413      0.00000
    447       7.4466      0.00000
    448       7.4769      0.00000
    449       7.5021      0.00000
    450       7.5305      0.00000
    451       7.5559      0.00000
    452       7.5842      0.00000
    453       7.5950      0.00000
    454       7.6310      0.00000
    455       7.6720      0.00000
    456       7.7123      0.00000
    457       7.7614      0.00000
    458       7.7743      0.00000
    459       7.7899      0.00000
    460       7.8131      0.00000
    461       7.8371      0.00000
    462       7.8824      0.00000
    463       7.9041      0.00000
    464       7.9349      0.00000
    465       7.9581      0.00000
    466       8.0059      0.00000
    467       8.0279      0.00000
    468       8.0397      0.00000
    469       8.1035      0.00000
    470       8.1325      0.00000
    471       8.1610      0.00000
    472       8.1752      0.00000
    473       8.2263      0.00000
    474       8.2359      0.00000
    475       8.2497      0.00000
    476       8.2918      0.00000
    477       8.3193      0.00000
    478       8.3538      0.00000
    479       8.3736      0.00000
    480       8.4032      0.00000
    481       8.4367      0.00000
    482       8.4496      0.00000
    483       8.4897      0.00000
    484       8.5459      0.00000
    485       8.5974      0.00000
    486       8.6330      0.00000
    487       8.6623      0.00000
    488       8.6987      0.00000
    489       8.7097      0.00000
    490       8.7503      0.00000
    491       8.7687      0.00000
    492       8.7743      0.00000
    493       8.8107      0.00000
    494       8.8787      0.00000
    495       8.9068      0.00000
    496       8.9173      0.00000
    497       8.9619      0.00000
    498       9.0064      0.00000
    499       9.0174      0.00000
    500       9.1010      0.00000
    501       9.1081      0.00000
    502       9.1441      0.00000
    503       9.1595      0.00000
    504       9.1913      0.00000
    505       9.2129      0.00000
    506       9.2601      0.00000
    507       9.2775      0.00000
    508       9.3076      0.00000
    509       9.3624      0.00000
    510       9.4514      0.00000
    511       9.4710      0.00000
    512       9.4782      0.00000
    513       9.4977      0.00000
    514       9.5209      0.00000
    515       9.5317      0.00000
    516       9.6139      0.00000
    517       9.6444      0.00000
    518       9.6766      0.00000
    519       9.7689      0.00000
    520       9.7932      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
-80.075  16.041 -16.329  -0.003   0.001   0.021  -0.002   0.000
 16.041   3.727  -6.566  -0.001   0.002  -0.002  -0.002   0.003
-16.329  -6.566  15.459   0.002  -0.003   0.003  -0.002   0.002
 -0.003  -0.001   0.002 -73.245   0.001   0.025 -63.863   0.001
  0.001   0.002  -0.003   0.001 -73.258  -0.012   0.001 -63.874
  0.021  -0.002   0.003   0.025  -0.012 -73.263   0.021  -0.009
 -0.002  -0.002  -0.002 -63.863   0.001   0.021 -55.737   0.000
  0.000   0.003   0.002   0.001 -63.874  -0.009   0.000 -55.747
  0.018  -0.000   0.005   0.021  -0.009 -63.879   0.017  -0.008
  0.009   0.004  -0.022   8.648   0.003   0.016   5.071   0.002
 -0.015  -0.006   0.034   0.003   8.641  -0.011   0.002   5.066
 -0.000  -0.007   0.027   0.016  -0.011   8.640   0.014  -0.009
  0.027  -0.007   0.016   0.012   0.000   0.001   0.011   0.000
  0.001  -0.001   0.001  -0.005   0.002   0.000  -0.003   0.001
 -0.003   0.001  -0.002  -0.001  -0.003  -0.007  -0.001  -0.002
 -0.012   0.005  -0.010   0.000   0.012  -0.005   0.000   0.011
 -0.010   0.001  -0.002  -0.002  -0.000   0.013  -0.002  -0.000
 -0.024   0.007  -0.007  -0.007   0.000  -0.003  -0.005   0.000
 -0.002   0.000   0.001   0.009  -0.003   0.000   0.009  -0.003
  0.002  -0.001   0.001   0.002   0.004   0.006   0.002   0.006
  0.013  -0.004   0.003   0.000  -0.005   0.005   0.000  -0.003
  0.009  -0.001   0.001   0.003  -0.002  -0.009   0.004  -0.001
  0.022  -0.004   0.005  -0.001  -0.001   0.007  -0.003  -0.001
  0.004   0.001  -0.002  -0.015   0.005  -0.001  -0.015   0.005
 -0.002   0.001   0.000  -0.004  -0.008  -0.003  -0.004  -0.008
 -0.014   0.001   0.000  -0.001  -0.005  -0.009  -0.001  -0.007
 -0.006   0.001  -0.002  -0.005   0.003   0.002  -0.005   0.003
 -0.001  -0.000   0.002  -0.001   0.000   0.000  -0.001   0.000
  0.001   0.000  -0.001   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
 -0.001  -0.000   0.002   0.001  -0.001   0.000   0.001  -0.001
  0.001   0.000  -0.004  -0.000   0.002   0.001  -0.000   0.002
 -0.001  -0.000   0.003   0.001  -0.001  -0.001   0.001  -0.001
 -0.000  -0.000   0.001  -0.001  -0.001  -0.001  -0.000  -0.000
  0.001   0.001   0.000   0.005  -0.001  -0.008   0.004  -0.001
 -0.001  -0.001   0.000   0.000  -0.006  -0.000  -0.000  -0.005
 -0.000  -0.000   0.000   0.001  -0.000   0.003   0.001   0.000
  0.001   0.002  -0.001  -0.001   0.003  -0.003  -0.001   0.003
 -0.002  -0.003   0.001   0.003  -0.001  -0.002   0.003  -0.001
  0.002   0.003  -0.001  -0.002   0.004   0.004  -0.002   0.003
  0.001   0.001  -0.000   0.008   0.002   0.005   0.007   0.002
 pseudopotential strength for first ion, spin component:           2
-80.020  16.045 -16.368  -0.004   0.005   0.022  -0.004   0.004
 16.045   3.758  -6.465  -0.001   0.001  -0.001  -0.001   0.001
-16.368  -6.465  15.995  -0.004   0.007   0.006  -0.004   0.006
 -0.004  -0.001  -0.004 -73.303   0.001   0.006 -63.917   0.000
  0.005   0.001   0.007   0.001 -73.313  -0.001   0.000 -63.926
  0.022  -0.001   0.006   0.006  -0.001 -73.314   0.006  -0.001
 -0.004  -0.001  -0.004 -63.917   0.000   0.006 -55.782   0.000
  0.004   0.001   0.006   0.000 -63.926  -0.001   0.000 -55.790
  0.019  -0.000   0.006   0.006  -0.001 -63.928   0.007  -0.002
  0.003   0.004  -0.004   8.532   0.002  -0.017   4.985   0.002
 -0.004  -0.005   0.004   0.002   8.536   0.010   0.002   4.990
  0.003  -0.007   0.012  -0.017   0.010   8.535  -0.018   0.010
  0.006   0.009  -0.014   0.013   0.001   0.000   0.011   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001   0.000   0.001
 -0.003  -0.001   0.001  -0.000  -0.004  -0.005  -0.000  -0.004
 -0.001  -0.005   0.008   0.001   0.015  -0.003   0.001   0.013
 -0.006  -0.001   0.002  -0.001  -0.002   0.012  -0.001  -0.002
  0.007  -0.004  -0.013  -0.007  -0.001  -0.002  -0.006  -0.001
 -0.002   0.000   0.002   0.001  -0.001  -0.001   0.001  -0.002
  0.001   0.000   0.002   0.001   0.004   0.004   0.001   0.004
 -0.006   0.003   0.007  -0.001  -0.008   0.003  -0.001  -0.006
  0.003   0.000   0.001   0.002   0.001  -0.007   0.002   0.001
 -0.023  -0.012   0.008   0.003   0.000   0.000   0.001  -0.000
  0.003   0.002  -0.001   0.002  -0.001   0.000   0.001  -0.000
  0.001   0.002  -0.001  -0.000   0.001  -0.002  -0.000   0.000
  0.013   0.005  -0.003   0.000   0.002   0.002  -0.000  -0.000
  0.001   0.002  -0.002   0.001   0.000   0.003   0.000   0.001
 -0.000  -0.000   0.001  -0.001  -0.000   0.007  -0.001  -0.000
  0.000   0.000  -0.001  -0.003   0.006  -0.001  -0.002   0.005
  0.000   0.000  -0.000  -0.001  -0.000  -0.002  -0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.001   0.002   0.000  -0.001
  0.001   0.000  -0.002  -0.002  -0.003  -0.000  -0.001  -0.003
 -0.001  -0.000   0.002   0.000  -0.001  -0.003   0.000  -0.001
 -0.000  -0.000   0.001  -0.007   0.000  -0.002  -0.006   0.000
  0.001   0.001   0.000   0.004   0.001  -0.014   0.004   0.001
 -0.001  -0.000  -0.000   0.006  -0.013   0.002   0.006  -0.013
 -0.000  -0.000  -0.000   0.004   0.001   0.004   0.004   0.001
  0.001   0.000   0.001  -0.001   0.002  -0.004  -0.001   0.003
 -0.003  -0.002  -0.001   0.004   0.007   0.001   0.004   0.007
  0.003   0.001   0.001   0.001   0.004   0.004   0.000   0.004
  0.001   0.001   0.001   0.016  -0.001   0.007   0.016  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   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
  0.009   1.051  -0.001  -0.068   0.105   0.070   0.072  -0.113  -0.075  -0.002   0.003   0.002  -0.041   0.007   0.006   0.015
  0.005  -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  -0.068   0.000   1.976  -0.008  -0.005   0.002   0.008   0.006   0.001  -0.000  -0.000   0.040   0.050   0.015   0.006
 -0.001   0.105  -0.000  -0.008   1.997  -0.000   0.008  -0.021   0.000  -0.000   0.001   0.000   0.005  -0.018   0.027   0.061
 -0.000   0.070  -0.000  -0.005  -0.000   1.993   0.006   0.000  -0.016  -0.000   0.000   0.001  -0.031   0.006  -0.003   0.020
 -0.000   0.072  -0.000   0.002   0.008   0.006   0.026  -0.008  -0.007  -0.001   0.000   0.000  -0.044  -0.055  -0.016  -0.007
  0.001  -0.113   0.000   0.008  -0.021   0.000  -0.008   0.052  -0.000   0.000  -0.001  -0.000  -0.005   0.020  -0.029  -0.066
  0.000  -0.075  -0.000   0.006   0.000  -0.016  -0.007  -0.000   0.047   0.000  -0.000  -0.001   0.034  -0.007   0.003  -0.022
  0.000  -0.002   0.000   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   0.003  -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   0.002
 -0.000   0.002   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.001  -0.000   0.000   0.000  -0.001   0.000   0.000   0.000
 -0.000  -0.041  -0.000   0.040   0.005  -0.031  -0.044  -0.005   0.034   0.001   0.000  -0.001   1.999  -0.003  -0.000   0.002
  0.000   0.007  -0.000   0.050  -0.018   0.006  -0.055   0.020  -0.007   0.001  -0.000   0.000  -0.003   1.999  -0.002   0.004
  0.000   0.006  -0.000   0.015   0.027  -0.003  -0.016  -0.029   0.003   0.000   0.000   0.000  -0.000  -0.002   2.004  -0.006
 -0.000   0.015   0.000   0.006   0.061   0.020  -0.007  -0.066  -0.022   0.000   0.002   0.000   0.002   0.004  -0.006   1.995
  0.000   0.011  -0.000   0.014  -0.015   0.026  -0.015   0.016  -0.029   0.000  -0.000   0.001   0.001  -0.002   0.000   0.003
  0.000  -0.002  -0.000   0.001  -0.000  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.001  -0.004   0.001  -0.001
 -0.000  -0.000   0.000   0.000   0.001  -0.001  -0.000  -0.002   0.001   0.000   0.000  -0.000   0.001   0.001  -0.005   0.002
 -0.000   0.001  -0.000  -0.000   0.001   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.002  -0.002
 -0.000   0.001   0.000   0.000  -0.000   0.002  -0.000   0.000  -0.002   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002   0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001  -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   0.000  -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   0.000  -0.001  -0.000   0.001
 -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002  -0.001
  0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -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  -0.001   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   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   1.018  -0.001  -0.060   0.099   0.046   0.066  -0.107  -0.050  -0.002   0.003   0.001   0.057   0.000  -0.006  -0.034
 -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  -0.060   0.000   0.000  -0.006  -0.006  -0.005   0.007   0.005  -0.001  -0.000  -0.000   0.007   0.030   0.007   0.003
 -0.000   0.099  -0.000  -0.006   0.009   0.006   0.007  -0.014  -0.006  -0.000  -0.000   0.000   0.004  -0.010   0.014   0.014
 -0.000   0.046   0.000  -0.006   0.006   0.001   0.005  -0.006  -0.005  -0.000   0.000  -0.000  -0.012   0.001   0.003   0.017
 -0.000   0.066  -0.000  -0.005   0.007   0.005   0.010  -0.007  -0.004  -0.000   0.000   0.000  -0.008  -0.032  -0.007  -0.003
  0.000  -0.107   0.000   0.007  -0.014  -0.006  -0.007   0.020   0.005   0.000  -0.001  -0.000  -0.004   0.011  -0.015  -0.016
  0.000  -0.050  -0.000   0.005  -0.006  -0.005  -0.004   0.005   0.010   0.000  -0.000  -0.000   0.013  -0.001  -0.004  -0.018
 -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   0.001   0.000   0.000
  0.000   0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001
  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   0.057  -0.000   0.007   0.004  -0.012  -0.008  -0.004   0.013   0.000   0.000  -0.000  -0.005  -0.001  -0.000  -0.001
  0.000   0.000  -0.000   0.030  -0.010   0.001  -0.032   0.011  -0.001   0.001  -0.000   0.000  -0.001  -0.008  -0.000   0.001
 -0.000  -0.006   0.000   0.007   0.014   0.003  -0.007  -0.015  -0.004   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.001
 -0.000  -0.034   0.000   0.003   0.014   0.017  -0.003  -0.016  -0.018   0.000   0.001   0.001  -0.001   0.001  -0.001  -0.008
 -0.000  -0.008   0.000   0.008  -0.006   0.001  -0.009   0.006  -0.001   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.001
  0.000  -0.003   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.013  -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   0.013   0.000   0.000
 -0.000  -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   0.012   0.000
 -0.000   0.002  -0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.013
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.000   0.001
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.002   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.000
 -0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.001  -0.001
  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  -0.001  -0.000  -0.000
 -0.000   0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2538: real time      0.2544
    STRESS:  cpu time      2.7415: real time      2.7486
    FORCOR:  cpu time      0.4339: real time      0.4349
    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  1004.15721  1004.15721  1004.15721
  Ewald     320.70472 -2155.21033 -4221.63972  -701.25838   172.30731 -2092.24125
  Hartree 23226.16724 21074.45047 19329.34739  -718.63112   208.85518 -2066.87923
  E(xc)   -4579.41092 -4579.36849 -4578.32188    -0.52698     0.31602    -0.29588
  Local  -38937.81876-34310.24243-30502.49829  1425.50058  -385.12301  4160.97958
  n-local   441.44786   428.07068   416.10201     7.69310    -4.52891     2.52283
  augment  3752.92804  3753.44673  3755.22586    -1.22387     0.67336    -0.81160
  Kinetic 14771.69484 14784.54785 14797.30644   -11.65438     7.39649    -3.31598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12977    -0.14832    -0.32096    -0.10106    -0.10355    -0.04152
  in kB      -0.09121    -0.10424    -0.22558    -0.07103    -0.07278    -0.02918
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2279.56
      direct lattice vectors                 reciprocal lattice vectors
    13.705565555  0.195986487  0.071757696     0.072373332  0.041243464 -0.000008390
    -6.682484386 11.726284200 -0.128763217    -0.001213727  0.084595295  0.000770294
     0.074038711 -0.127059458 14.070596775    -0.000380199  0.000563816  0.071077283

  length of vectors
    13.707154593 13.497330057 14.071365230     0.083300195  0.084607509  0.071080536


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.885E+03 0.479E+03 -.634E+03   0.883E+03 -.476E+03 0.631E+03   0.162E+01 -.226E+01 0.342E+01
   -.432E+02 0.267E+03 0.234E+03   0.365E+02 -.265E+03 -.232E+03   0.673E+01 -.132E+01 -.188E+01
   -.547E+02 -.244E+03 -.186E+03   0.542E+02 0.255E+03 0.188E+03   0.569E+00 -.116E+02 -.185E+01
   -.123E+03 -.297E+03 0.259E+03   0.124E+03 0.301E+03 -.258E+03   -.543E+00 -.436E+01 -.662E+00
   0.243E+03 0.232E+03 -.143E+02   -.239E+03 -.235E+03 0.929E+01   -.368E+01 0.240E+01 0.499E+01
   -.376E+02 -.289E+03 -.231E+03   0.351E+02 0.289E+03 0.232E+03   0.246E+01 -.580E-01 -.152E+01
   -.280E+03 -.145E+03 0.212E+03   0.283E+03 0.146E+03 -.214E+03   -.233E+01 -.158E+01 0.181E+01
   -.169E+02 0.365E+03 0.285E+03   0.681E+01 -.356E+03 -.276E+03   0.101E+02 -.828E+01 -.850E+01
   -.362E+01 0.303E+03 0.192E+03   0.489E+01 -.301E+03 -.190E+03   -.126E+01 -.180E+01 -.159E+01
   -.146E+03 -.166E+03 0.137E+03   0.145E+03 0.159E+03 -.139E+03   0.618E+00 0.711E+01 0.192E+01
   0.284E+02 0.218E+03 0.128E+03   -.157E+02 -.220E+03 -.128E+03   -.126E+02 0.155E+01 0.597E+00
   -.219E+03 -.473E+02 -.246E+03   0.227E+03 0.403E+02 0.244E+03   -.769E+01 0.709E+01 0.202E+01
   0.304E+02 -.270E+03 -.165E+03   -.355E+02 0.267E+03 0.166E+03   0.508E+01 0.338E+01 -.686E+00
   0.230E+03 -.738E+02 0.265E+03   -.231E+03 0.751E+02 -.256E+03   0.133E+01 -.137E+01 -.818E+01
   -.243E+03 -.136E+03 0.184E+03   0.242E+03 0.136E+03 -.191E+03   0.103E+01 -.323E+00 0.660E+01
   0.183E+02 0.273E+03 0.258E+03   -.143E+02 -.279E+03 -.259E+03   -.405E+01 0.576E+01 0.136E+01
   -.226E+02 0.731E+02 -.272E+03   0.218E+02 -.752E+02 0.278E+03   0.871E+00 0.213E+01 -.599E+01
   -.293E+03 0.130E+03 -.221E+03   0.293E+03 -.134E+03 0.214E+03   0.426E+00 0.386E+01 0.776E+01
   0.283E+03 -.594E+02 0.288E+03   -.283E+03 0.639E+02 -.276E+03   -.388E+00 -.456E+01 -.120E+02
   0.350E+03 -.139E+03 0.146E+03   -.339E+03 0.136E+03 -.154E+03   -.108E+02 0.267E+01 0.798E+01
   -.303E+02 -.322E+03 -.212E+03   0.196E+02 0.324E+03 0.214E+03   0.108E+02 -.158E+01 -.226E+01
   0.150E+03 0.164E+03 -.165E+03   -.153E+03 -.156E+03 0.170E+03   0.279E+01 -.781E+01 -.492E+01
   -.322E+01 -.310E+03 -.280E+03   0.353E+01 0.307E+03 0.268E+03   -.289E+00 0.253E+01 0.121E+02
   0.132E+03 0.644E+02 -.855E+02   -.134E+03 -.628E+02 0.914E+02   0.195E+01 -.166E+01 -.617E+01
   0.889E+02 0.933E+02 -.735E+02   -.860E+02 -.979E+02 0.703E+02   -.297E+01 0.476E+01 0.345E+01
   -.511E+02 -.162E+03 -.286E+02   0.562E+02 0.164E+03 0.247E+02   -.525E+01 -.200E+01 0.407E+01
   0.833E+02 -.123E+03 0.114E+03   -.870E+02 0.126E+03 -.110E+03   0.391E+01 -.308E+01 -.421E+01
   0.891E+02 -.844E+02 0.103E+03   -.896E+02 0.847E+02 -.109E+03   0.526E+00 -.265E+00 0.625E+01
   -.353E+02 0.244E+01 -.137E+03   0.360E+02 -.126E+01 0.144E+03   -.717E+00 -.126E+01 -.644E+01
   -.936E+02 0.129E+03 -.106E+03   0.895E+02 -.128E+03 0.101E+03   0.431E+01 -.138E+01 0.572E+01
   -.640E+02 0.936E+02 -.117E+03   0.633E+02 -.943E+02 0.116E+03   0.711E+00 0.622E+00 0.156E+01
   0.979E+02 0.119E+03 0.130E+03   -.981E+02 -.119E+03 -.125E+03   0.145E+00 0.170E+00 -.527E+01
   -.103E+03 -.678E+02 0.996E+02   0.100E+03 0.721E+02 -.976E+02   0.320E+01 -.453E+01 -.208E+01
   -.928E+02 -.248E+02 0.583E+02   0.936E+02 0.218E+02 -.576E+02   -.903E+00 0.313E+01 -.730E+00
   0.144E+03 0.568E+01 -.981E+02   -.138E+03 -.108E+02 0.965E+02   -.610E+01 0.543E+01 0.167E+01
   0.528E+02 -.808E+02 0.941E+02   -.508E+02 0.807E+02 -.100E+03   -.204E+01 0.163E+00 0.648E+01
   0.829E+02 0.100E+03 -.591E+02   -.811E+02 -.956E+02 0.611E+02   -.183E+01 -.471E+01 -.213E+01
   -.141E+03 0.227E+03 -.147E+03   0.180E+03 -.225E+03 0.149E+03   -.391E+02 -.162E+01 -.251E+01
   -.219E+03 0.212E+03 -.101E+03   0.237E+03 -.229E+03 0.975E+02   -.186E+02 0.162E+02 0.370E+01
   0.119E+03 -.115E+03 -.300E+03   -.101E+03 0.127E+03 0.322E+03   -.183E+02 -.119E+02 -.225E+02
   -.651E+02 -.245E+03 0.354E+03   0.806E+02 0.250E+03 -.379E+03   -.155E+02 -.581E+01 0.255E+02
   0.256E+03 -.327E+01 0.355E+03   -.265E+03 0.218E+02 -.379E+03   0.853E+01 -.185E+02 0.237E+02
   0.158E+02 -.882E+02 -.280E+03   0.743E+01 0.101E+03 0.302E+03   -.233E+02 -.125E+02 -.221E+02
   -.844E+02 -.131E+03 0.263E+03   0.106E+03 0.113E+03 -.279E+03   -.216E+02 0.188E+02 0.152E+02
   0.788E+02 -.164E+03 -.183E+03   -.491E+02 0.182E+03 0.187E+03   -.298E+02 -.179E+02 -.463E+01
   0.249E+03 -.230E+03 0.159E+03   -.268E+03 0.247E+03 -.160E+03   0.200E+02 -.173E+02 0.120E+01
   0.175E+03 -.178E+03 0.124E+03   -.190E+03 0.199E+03 -.122E+03   0.141E+02 -.211E+02 -.172E+01
   -.209E+03 -.829E+02 -.963E+02   0.218E+03 0.685E+02 0.112E+03   -.923E+01 0.145E+02 -.159E+02
   -.711E+02 -.117E+03 0.309E+03   0.927E+02 0.103E+03 -.332E+03   -.217E+02 0.138E+02 0.222E+02
   0.864E+02 0.643E+02 -.333E+03   -.105E+03 -.455E+02 0.356E+03   0.184E+02 -.188E+02 -.228E+02
   -.456E+02 0.114E+03 0.281E+03   0.209E+02 -.127E+03 -.298E+03   0.248E+02 0.127E+02 0.177E+02
   0.782E+02 0.141E+03 -.371E+03   -.978E+02 -.130E+03 0.400E+03   0.196E+02 -.114E+02 -.294E+02
   -.634E+02 0.587E+02 0.140E+03   0.427E+02 -.621E+02 -.146E+03   0.208E+02 0.342E+01 0.578E+01
   0.107E+03 0.129E+03 -.339E+03   -.124E+03 -.115E+03 0.363E+03   0.174E+02 -.136E+02 -.236E+02
   0.109E+03 0.159E+03 0.437E+03   -.114E+03 -.168E+03 -.462E+03   0.418E+01 0.908E+01 0.251E+02
   -.146E+03 -.719E+02 -.232E+03   0.143E+03 0.703E+02 0.254E+03   0.289E+01 0.165E+01 -.218E+02
   -.596E+02 -.155E+03 -.147E+03   0.553E+02 0.158E+03 0.159E+03   0.437E+01 -.287E+01 -.112E+02
   0.345E+03 0.979E+02 0.160E+03   -.368E+03 -.127E+03 -.164E+03   0.233E+02 0.294E+02 0.411E+01
   -.740E+02 0.477E+03 0.382E+02   0.908E+02 -.505E+03 -.323E+02   -.169E+02 0.276E+02 -.588E+01
   -.342E+03 -.299E+03 0.708E+02   0.352E+03 0.320E+03 -.583E+02   -.930E+01 -.214E+02 -.126E+02
   0.344E+03 0.637E+02 0.124E+03   -.369E+03 -.880E+02 -.122E+03   0.255E+02 0.244E+02 -.161E+01
   -.167E+03 0.220E+03 0.166E+02   0.203E+03 -.234E+03 -.152E+02   -.351E+02 0.144E+02 -.137E+01
   0.390E+03 -.131E+03 -.843E+02   -.415E+03 0.120E+03 0.108E+03   0.253E+02 0.110E+02 -.240E+02
   -.696E+02 0.405E+03 -.811E+02   0.916E+02 -.425E+03 0.989E+02   -.221E+02 0.197E+02 -.178E+02
   0.719E+02 -.405E+03 0.671E+02   -.955E+02 0.419E+03 -.886E+02   0.236E+02 -.138E+02 0.216E+02
   -.295E+03 0.135E+03 -.677E+02   0.322E+03 -.124E+03 0.533E+02   -.270E+02 -.106E+02 0.144E+02
   0.208E+03 -.353E+03 -.578E+02   -.243E+03 0.368E+03 0.528E+02   0.350E+02 -.146E+02 0.496E+01
   0.624E+02 -.368E+03 0.602E+02   -.881E+02 0.386E+03 -.775E+02   0.259E+02 -.182E+02 0.173E+02
   -.345E+03 -.308E+03 -.245E+03   0.360E+03 0.326E+03 0.261E+03   -.148E+02 -.185E+02 -.162E+02
   -.376E+03 0.256E+02 -.435E+02   0.404E+03 -.584E+01 0.344E+02   -.275E+02 -.198E+02 0.912E+01
   0.366E+03 0.288E+03 0.282E+02   -.370E+03 -.316E+03 -.360E+02   0.426E+01 0.282E+02 0.788E+01
   0.830E+02 0.187E+03 0.137E+03   -.838E+02 -.192E+03 -.147E+03   0.772E+00 0.480E+01 0.103E+02
   0.454E+02 0.211E+03 0.136E+03   -.671E+02 -.204E+03 -.131E+03   0.218E+02 -.716E+01 -.474E+01
   -.951E+02 -.253E+03 -.251E+03   0.105E+03 0.262E+03 0.260E+03   -.978E+01 -.914E+01 -.834E+01
   -.765E+02 -.333E+03 -.380E+03   0.785E+02 0.349E+03 0.399E+03   -.197E+01 -.157E+02 -.187E+02
   0.203E+03 0.171E+03 -.309E+03   -.231E+03 -.154E+03 0.330E+03   0.285E+02 -.170E+02 -.209E+02
   -.970E+02 0.194E+03 0.378E+03   0.850E+02 -.204E+03 -.408E+03   0.121E+02 0.974E+01 0.301E+02
   -.668E+02 -.265E+03 0.410E+03   0.761E+02 0.264E+03 -.441E+03   -.940E+01 0.379E+00 0.309E+02
   0.649E+02 0.311E+03 -.310E+03   -.735E+02 -.313E+03 0.342E+03   0.871E+01 0.234E+01 -.315E+02
   0.505E+02 0.368E+03 0.264E+03   -.516E+02 -.387E+03 -.275E+03   0.105E+01 0.190E+02 0.113E+02
   0.174E+03 0.977E+02 -.279E+03   -.189E+03 -.108E+03 0.310E+03   0.149E+02 0.101E+02 -.310E+02
   -.925E+02 -.852E+02 0.327E+03   0.108E+03 0.633E+02 -.352E+03   -.155E+02 0.220E+02 0.248E+02
   -.350E+03 -.843E+02 0.433E+03   0.368E+03 0.852E+02 -.456E+03   -.182E+02 -.881E+00 0.234E+02
   -.226E+02 -.224E+03 -.330E+03   0.474E+02 0.230E+03 0.359E+03   -.249E+02 -.618E+01 -.292E+02
   0.863E+02 0.324E+03 0.432E+03   -.938E+02 -.339E+03 -.454E+03   0.755E+01 0.150E+02 0.228E+02
   0.160E+03 -.464E+02 0.321E+03   -.150E+03 0.689E+02 -.338E+03   -.101E+02 -.226E+02 0.172E+02
   -.362E+02 -.675E+02 -.411E+03   0.261E+02 0.480E+02 0.433E+03   0.102E+02 0.196E+02 -.219E+02
   0.246E+03 -.695E+02 0.256E+03   -.244E+03 0.960E+02 -.268E+03   -.207E+01 -.265E+02 0.112E+02
   0.561E+02 0.461E+02 0.311E+03   -.367E+02 -.268E+02 -.324E+03   -.195E+02 -.193E+02 0.131E+02
   -.855E+02 -.408E+02 -.337E+03   0.697E+02 0.221E+02 0.355E+03   0.159E+02 0.188E+02 -.183E+02
   -.240E+03 0.101E+03 -.281E+03   0.239E+03 -.127E+03 0.296E+03   0.956E+00 0.266E+02 -.150E+02
   0.333E+03 -.356E+03 0.127E+03   -.354E+03 0.372E+03 -.135E+03   0.209E+02 -.165E+02 0.821E+01
   0.197E+03 -.409E+03 0.714E+02   -.204E+03 0.431E+03 -.744E+02   0.785E+01 -.217E+02 0.311E+01
   0.799E+02 0.205E+03 -.176E+03   -.749E+02 -.208E+03 0.172E+03   -.499E+01 0.368E+01 0.470E+01
   -.128E+03 -.109E+03 -.191E+03   0.129E+03 0.110E+03 0.188E+03   -.130E+01 -.827E+00 0.392E+01
   0.106E+03 0.167E+03 -.533E+02   -.110E+03 -.161E+03 0.265E+02   0.374E+01 -.565E+01 0.268E+02
   0.292E+03 0.219E+03 -.107E+03   -.314E+03 -.234E+03 0.846E+02   0.213E+02 0.146E+02 0.224E+02
   -.302E+03 -.342E+02 -.681E+02   0.319E+03 0.425E+02 0.435E+02   -.173E+02 -.828E+01 0.247E+02
   -.336E+03 -.350E+02 -.327E+02   0.352E+03 0.480E+02 0.354E+01   -.157E+02 -.131E+02 0.292E+02
   0.129E+03 -.314E+03 -.276E+02   -.136E+03 0.330E+03 0.614E+00   0.729E+01 -.164E+02 0.270E+02
   0.318E+03 0.227E+02 0.403E+02   -.335E+03 -.343E+02 -.119E+02   0.171E+02 0.116E+02 -.285E+02
   0.564E+02 0.243E+03 0.601E+02   -.546E+02 -.253E+03 -.318E+02   -.180E+01 0.107E+02 -.284E+02
   0.292E+03 0.436E+02 0.215E+03   -.306E+03 -.514E+02 -.212E+03   0.132E+02 0.775E+01 -.294E+01
   0.291E+03 0.288E+02 0.724E+01   -.321E+03 -.382E+02 -.123E+02   0.297E+02 0.944E+01 0.504E+01
   -.309E+03 0.369E+03 -.101E+03   0.324E+03 -.389E+03 0.108E+03   -.152E+02 0.195E+02 -.771E+01
   -.181E+03 0.472E+03 -.527E+02   0.188E+03 -.496E+03 0.585E+02   -.712E+01 0.236E+02 -.583E+01
   -.189E+03 -.210E+03 0.803E+02   0.201E+03 0.212E+03 -.552E+02   -.121E+02 -.197E+01 -.252E+02
   -.246E+03 -.249E+03 0.607E+02   0.265E+03 0.263E+03 -.395E+02   -.199E+02 -.141E+02 -.213E+02
   0.285E+02 -.335E+02 -.906E+02   -.381E+02 0.233E+02 0.939E+02   0.966E+01 0.102E+02 -.337E+01
 -----------------------------------------------------------------------------------------------
   -.976E+01 0.190E+01 0.840E+01   0.172E-11 0.959E-12 -.654E-12   0.101E+02 -.199E+01 -.825E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.62674      4.77967      9.63334         0.084763     -0.139697      0.160638
     -1.38541      5.16219      7.63768         0.017434     -0.011451     -0.035801
     12.10547      2.86980      1.46742         0.025680     -0.058538     -0.004944
      3.09380      7.77731      7.84237        -0.067399      0.009589      0.026091
      3.96873      3.91244      6.22047         0.022250     -0.004696      0.011194
     -1.28070     10.43413     10.78835        -0.031329     -0.037080     -0.002179
      8.39650      6.67987      3.11075        -0.012315     -0.005188     -0.000487
      8.32949      1.44322      3.12364         0.015176     -0.053316     -0.056137
      8.59747      9.02421     12.71097         0.008271     -0.001746      0.011440
     -3.77758     11.45991     12.60119        -0.035555      0.047351      0.005121
      5.53383      8.84101     12.50956        -0.018365     -0.018801     -0.014417
      8.48170      9.24521      1.66058         0.037716      0.008476      0.025135
      1.60279      2.80481      1.54604        -0.033478     -0.025319      0.009546
     -1.38914      2.61004     12.49182         0.010818     -0.008545      0.002221
      9.81281      4.13606      3.22566         0.006830      0.055029      0.080999
      5.35540      1.36467      2.98037        -0.020909      0.037326     -0.009422
      1.62189      5.09496     10.94463         0.047322      0.016734      0.018540
      8.56716      1.23967      6.15522        -0.001578      0.013947      0.068981
     -1.35046     10.52432      7.72643        -0.006475     -0.050556     -0.068499
      5.43817      6.79041      3.14810         0.010242     -0.040919      0.000583
      1.74607     10.58589     10.91253         0.004923     -0.032805     -0.038876
     -2.71036      7.83167     10.71033        -0.016937     -0.012726     -0.071395
      8.48786      6.49631      6.30236         0.026122     -0.002170      0.011044
     -1.44954      5.05384     10.80378        -0.021691      0.032749      0.017813
      5.48819      1.38104      6.22524        -0.015946      0.003372      0.059715
      5.49005      6.61073      6.37262         0.038760     -0.022005     -0.022162
     -2.89469      7.75410      7.55613         0.022140     -0.003414     -0.019171
      3.80489      4.07273      3.08840        -0.016406      0.022297     -0.018115
      3.11776      7.81010     11.01631        -0.023826     -0.022729      0.018376
     10.06967      4.00560      6.37571         0.010310      0.005942      0.014134
      2.93810      0.09737      1.80031        -0.008036     -0.020227     -0.000055
      1.60766      5.15302      7.69017        -0.018768     -0.029405      0.007129
      1.78369     10.42283      7.70143        -0.004103      0.000552      0.007856
      1.85797      2.59096     12.54146        -0.002544     -0.001028     -0.017738
      5.24868      9.27096      1.49748         0.025340      0.035347     -0.022405
      4.21652     11.69772     12.28102        -0.012049     -0.007654     -0.009708
     10.72438      0.25499      1.36458         0.021443      0.022619     -0.012350
     11.96445      1.11721      1.42320        -0.005115      0.008593     -0.006150
     -1.29555      8.80285     10.60807         0.004050     -0.007941      0.013527
     -0.04146      5.29539     11.32710         0.002348      0.013976      0.055424
     -1.86091      6.60365      7.09494         0.001729      0.004147      0.017286
      2.08080      6.58203      7.31170         0.010984      0.007300     -0.005372
      6.91218      1.62339      6.70883         0.001840     -0.009615      0.003755
      5.03369     10.46386     12.02206        -0.007498      0.006828     -0.024552
      6.68395      9.66477      1.63507        -0.028580      0.005682     -0.002418
     -5.16894     10.45433     12.60693        -0.006358      0.001866     -0.009429
      8.49018      3.01665      3.24340        -0.014058      0.005218      0.000107
      4.95472      5.14966      6.58930         0.002208     -0.032180     -0.002972
      4.71425      2.98254      2.56554         0.002007     -0.000616     -0.003566
      2.35138      9.01836     11.48002         0.006292      0.001850     -0.021329
      0.34543     10.17396      7.31463        -0.008339      0.004313     -0.018316
      9.15481      5.02841      7.05644         0.002864      0.001620     -0.013327
      0.33451      2.54278     12.39684        -0.013069     -0.003973     -0.009372
      2.12014      1.31917      2.25500         0.024250     -0.045032     -0.005334
      6.92638      6.50225      2.42265        -0.021119     -0.002767      0.015358
     11.17621      3.27876      2.65570         0.015850      0.013654     -0.020240
     -2.40419     10.90894     11.79432         0.026610     -0.009283     -0.032622
     -1.93914      3.67741     11.19746        -0.030764     -0.025267      0.006474
     -2.22645      3.92035      7.05124        -0.003573     -0.012721      0.004564
      4.56478      7.50546      7.25325         0.030402      0.006322      0.000186
      4.88813      0.09626      6.73748         0.009283      0.003671      0.000768
      4.55265      7.79845     11.46529        -0.001374     -0.018576     -0.009934
      4.73484      8.28679      2.53183        -0.011535      0.001816     -0.017082
      4.25116      0.10027      2.60044        -0.021212      0.013488     -0.004948
     -4.13348      7.59278      6.69465         0.015174      0.016103     -0.002977
      2.37924      3.73257     11.63422        -0.000870      0.016290     -0.011638
      2.40162      4.02377      2.54293        -0.000375     -0.002734     -0.013943
      2.92517     11.74560     11.50403        -0.007044      0.007906     -0.001820
      8.82030      8.21808      2.98550        -0.027815      0.035233     -0.009835
      2.40745     11.60642      7.00694         0.009645     -0.006640      0.007005
      2.50266      4.14498      6.94870         0.000075      0.007476      0.016570
     -4.07823      8.29000     11.54218        -0.006526      0.011913     -0.006647
      9.51464      0.79608      2.05840        -0.028333      0.017920     -0.004038
     -0.07135      2.95341      1.64761        -0.002328      0.012190     -0.003580
      0.16725     10.91217     11.32783         0.020418      0.014430      0.019879
     -2.36738      6.15287     11.20945        -0.037444     -0.013038      0.015290
      0.19135      4.98030      7.11308         0.002392     -0.001609      0.003987
      2.57856      9.14446      7.18635         0.006520     -0.003714     -0.004272
      4.59272      2.56322      6.83052         0.029382     -0.006779      0.017129
      7.13186      8.44163     12.32597        -0.006768     -0.012311     -0.028753
      4.35392     10.58884      1.85622        -0.001887      0.014889      0.004680
      2.47848      1.31473     12.05136        -0.000453      0.005621     -0.031093
      9.47696      5.64989      2.52394        -0.020134     -0.008480     -0.009304
      6.84998      6.71542      6.99421        -0.026394      0.000890      0.012363
      6.94197      1.02771      2.45886         0.034644      0.018516     -0.013107
     -2.21104      9.06416      7.24704         0.008651      0.014889     -0.012266
      2.42638      6.53389     11.42757         0.007023      0.032416     -0.000254
      4.34931      5.46062      2.89477        -0.009497     -0.016718      0.014308
     11.70926      1.20722     12.18829         0.001836      0.001933     -0.013675
     -4.53325     10.58934      2.01968         0.017715      0.003107     -0.019137
      9.59029      2.58853      6.62790         0.014986      0.035855     -0.009655
     11.68172      3.19995     14.08961         0.002199      0.029035     -0.017812
     -1.52246     11.06662      9.30347         0.010877      0.035872      0.060399
     -1.31785      5.04899      9.22779         0.011450      0.021649     -0.037520
      3.11784      7.80639      9.42955        -0.010871      0.002606      0.054722
      5.37241      1.51789      4.73901         0.017093      0.024073     -0.066386
      4.82277      8.87093      0.09669         0.008306      0.021946     -0.027303
      3.27642      0.23059      0.32756         0.001903      0.001766     -0.004674
     10.33772      4.34506      4.94669        -0.010534      0.003634      0.003584
      5.31529      7.00434      4.94119         0.009001      0.046005     -0.045507
     -3.19693      7.50135      9.00251         0.012542      0.012766     -0.003291
      1.64627      4.93192      9.16335        -0.023279      0.026324      0.064743
      3.65915      3.85366      4.66281        -0.020636     -0.007186      0.009170
      3.70226     11.61621     13.81529         0.010590     -0.002711      0.019781
     -4.78428      8.46914      0.05432        -0.018203     -0.001714      0.002855
      8.62285      0.72937      4.53269        -0.003194     -0.010463      0.041853
      2.03309     10.48937      9.18355        -0.024125     -0.006349      0.024592
      2.24317      2.93025     13.97920        -0.000585     -0.001305     -0.018058
      8.15958      6.29186      4.68010        -0.001081     -0.025187     -0.019547
 -----------------------------------------------------------------------------------
    total drift:                                0.310760     -0.084502      0.149681


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1002.78837263 eV

  energy  without entropy=    -1002.78837263  energy(sigma->0) =    -1002.78837263
 
 d Force =-0.8875525E-04[-0.160E-02, 0.143E-02]  d Energy =-0.2198761E-04-0.668E-04
 d Force =-0.1000597E+02[-0.100E+02,-0.100E+02]  d Ewald  =-0.1030923E+02 0.303E+00


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


    POTLOK:  cpu time      2.2338: real time      2.2394


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


 stress matrix after NEB project (eV)
     -0.12977     -0.10060     -0.04152
     -0.10106     -0.14832     -0.10420
     -0.04220     -0.10355     -0.32096
  FORCES: max atom, RMS     0.229139    0.043866
  FORCE total and by dimension    0.457977    0.160638
  Stress total and by dimension    0.432748    0.320959


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


    WAVPRE:  cpu time      0.0170: real time      0.0172
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      44079.42 KBytes
  max/ min on nodes  :       1711.77        976.87

    ORTHCH:  cpu time      0.1753: real time      0.1757
    POTLOK:  cpu time      2.2874: real time      2.2934
    EDDIAG:  cpu time      0.5061: real time      0.5073
     LOOP+:  cpu time    419.5956: real time    420.7364


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.5768: real time      2.5836
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5837: real time      2.5905

 eigenvalue-minimisations  :  2890
 total energy-change (2. order) : 0.2166266E-02  (-0.6808191E-01)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673164 magnetization      -0.0696345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.54224976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84389550
  PAW double counting   =     84627.20288472   -92060.40188101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.11228942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78620636 eV

  energy without entropy =    -1002.78620636  energy(sigma->0) =    -1002.78620636


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




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


    TRIAL :  cpu time      2.8473: real time      2.8548
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8484: real time      2.8562

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1784034E-02  (-0.1784035E-02)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673164 magnetization      -0.0696345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.54224976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84389550
  PAW double counting   =     84627.20288472   -92060.40188101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.11407346
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78799040 eV

  energy without entropy =    -1002.78799040  energy(sigma->0) =    -1002.78799040


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




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


    TRIAL :  cpu time      3.2346: real time      3.2429
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2357: real time      3.2442

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1096259E-03  (-0.1096248E-03)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673164 magnetization      -0.0696345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.54224976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84389550
  PAW double counting   =     84627.20288472   -92060.40188101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.11418308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78810002 eV

  energy without entropy =    -1002.78810002  energy(sigma->0) =    -1002.78810002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      3.0572: real time      3.0651
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.0587: real time      3.0669

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.7232127E-05  (-0.7232405E-05)
 number of electron     770.9999937 magnetization       1.0000000
 augmentation part      164.1673164 magnetization      -0.0696345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.54224976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84389550
  PAW double counting   =     84627.20288472   -92060.40188101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.11419031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78810726 eV

  energy without entropy =    -1002.78810726  energy(sigma->0) =    -1002.78810726


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1329: real time      3.1410
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      3.2715: real time      3.2805

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.1074965E-05  (-0.1075236E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1711186 magnetization      -0.0696009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.54224976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84389550
  PAW double counting   =     84627.20288472   -92060.40188101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.11419139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78810833 eV

  energy without entropy =    -1002.78810833  energy(sigma->0) =    -1002.78810833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4340: real time      0.4352
    SETDIJ:  cpu time      1.7874: real time      1.7918
    TRIAL :  cpu time      1.7223: real time      1.7271
    CORREC:  cpu time      3.1053: real time      3.1135
    CHARGE:  cpu time      0.1675: real time      0.1682
    --------------------------------------------
      LOOP:  cpu time      7.2174: real time      7.2371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279116E-03  (-0.2015949E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703762 magnetization      -0.0696364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.00615466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77740154
  PAW double counting   =     84628.36944159   -92061.75038395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.40197437
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78823624 eV

  energy without entropy =    -1002.78823624  energy(sigma->0) =    -1002.78823624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8091: real time      1.8138
    TRIAL :  cpu time      1.8200: real time      1.8250
    CORREC:  cpu time     12.5190: real time     12.5520
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time     16.7515: real time     16.7961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554648E-04  (-0.4865778E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695388 magnetization      -0.0697649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63623.98259715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.77770731
  PAW double counting   =     84628.11844413   -92061.42967181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21675.49556787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78825179 eV

  energy without entropy =    -1002.78825179  energy(sigma->0) =    -1002.78825179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4346: real time      0.4358
    SETDIJ:  cpu time      1.7778: real time      1.7824
    TRIAL :  cpu time      1.7264: real time      1.7309
    CORREC:  cpu time      3.1031: real time      3.1113
    CHARGE:  cpu time      0.1372: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.1803: real time      7.1994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4846013E-04  (-0.4767886E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699129 magnetization      -0.0697738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.71797362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81772755
  PAW double counting   =     84627.10167613   -92060.31941692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.89374701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78830025 eV

  energy without entropy =    -1002.78830025  energy(sigma->0) =    -1002.78830025


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.8311: real time      1.8358
    TRIAL :  cpu time      1.7250: real time      1.7297
    CORREC:  cpu time      3.1119: real time      3.1202
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.2475: real time      7.2667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4575703E-04  (-0.2147296E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1705543 magnetization      -0.0697128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.15028687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84010634
  PAW double counting   =     84626.68088056   -92059.90486039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.47761926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78834601 eV

  energy without entropy =    -1002.78834601  energy(sigma->0) =    -1002.78834601


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8000: real time      1.8047
    TRIAL :  cpu time      1.7809: real time      1.7858
    CORREC:  cpu time      3.2786: real time      3.2872
    CHARGE:  cpu time      0.1452: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2349648E-04  (-0.4659086E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1734676 magnetization      -0.0694391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.21855484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.84341897
  PAW double counting   =     84626.56840316   -92059.81040805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.39466235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78836950 eV

  energy without entropy =    -1002.78836950  energy(sigma->0) =    -1002.78836950


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4732
    SETDIJ:  cpu time      1.7951: real time      1.7998
    TRIAL :  cpu time      1.7219: real time      1.7265
    CORREC:  cpu time      3.1116: real time      3.1198
    CHARGE:  cpu time      0.1372: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2389: real time      7.2584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1578817E-04  (-0.6730842E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1734152 magnetization      -0.0695609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.09089622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83484725
  PAW double counting   =     84626.40304985   -92059.72304357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.43574463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78835371 eV

  energy without entropy =    -1002.78835371  energy(sigma->0) =    -1002.78835371


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4372
    SETDIJ:  cpu time      1.7973: real time      1.8020
    TRIAL :  cpu time      1.7711: real time      1.7761
    CORREC:  cpu time      3.0857: real time      3.0939
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.2289: real time      7.2482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6513257E-04  (-0.9183137E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1726645 magnetization      -0.0696279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.18937608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83777675
  PAW double counting   =     84626.63977601   -92060.00311632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.29691282
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78841885 eV

  energy without entropy =    -1002.78841885  energy(sigma->0) =    -1002.78841885


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4369: real time      0.4379
    SETDIJ:  cpu time      1.7787: real time      1.7832
    TRIAL :  cpu time      1.7294: real time      1.7342
    CORREC:  cpu time      3.0841: real time      3.0922
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.1766: real time      7.1958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7801995E-05  (-0.2114420E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1722937 magnetization      -0.0696537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.11611644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83415872
  PAW double counting   =     84626.66015164   -92059.98624854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.40380565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842665 eV

  energy without entropy =    -1002.78842665  energy(sigma->0) =    -1002.78842665


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7936: real time      1.7982
    TRIAL :  cpu time      1.7838: real time      1.7886
    CORREC:  cpu time      3.1868: real time      3.1953
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.3677: real time      7.3874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5578477E-06  (-0.1131191E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1721446 magnetization      -0.0696622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.08313554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83234209
  PAW double counting   =     84626.69719956   -92060.00922835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.44903858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842721 eV

  energy without entropy =    -1002.78842721  energy(sigma->0) =    -1002.78842721


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5173: real time      0.5188
    SETDIJ:  cpu time      1.8386: real time      1.8433
    TRIAL :  cpu time      1.7204: real time      1.7250
    CORREC:  cpu time      3.0867: real time      3.0952
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.3256: real time      7.3455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2436427E-06  (-0.1121462E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1719717 magnetization      -0.0696677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.07320605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83157403
  PAW double counting   =     84626.73956112   -92060.05051601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.45927415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842745 eV

  energy without entropy =    -1002.78842745  energy(sigma->0) =    -1002.78842745


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5041: real time      0.5053
    SETDIJ:  cpu time      1.8145: real time      1.8192
    TRIAL :  cpu time      1.7690: real time      1.7740
    CORREC:  cpu time      3.0584: real time      3.0664
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.2848: real time      7.3042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5619659E-06  (-0.1061708E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1718049 magnetization      -0.0696709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.05724189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.83053795
  PAW double counting   =     84626.77772516   -92060.08549687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.47738597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842801 eV

  energy without entropy =    -1002.78842801  energy(sigma->0) =    -1002.78842801


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4388: real time      0.4400
    SETDIJ:  cpu time      1.8249: real time      1.8296
    TRIAL :  cpu time      1.7229: real time      1.7277
    CORREC:  cpu time      3.0719: real time      3.0800
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.2228: real time      7.2424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7162162E-06  (-0.1020438E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1716457 magnetization      -0.0696726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.04000192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82944443
  PAW double counting   =     84626.81404615   -92060.11863680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.49671420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842873 eV

  energy without entropy =    -1002.78842873  energy(sigma->0) =    -1002.78842873


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4654
    SETDIJ:  cpu time      1.7958: real time      1.8004
    TRIAL :  cpu time      1.8100: real time      1.8147
    CORREC:  cpu time      3.1759: real time      3.1845
    CHARGE:  cpu time      0.1529: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      7.3998: real time      7.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8509815E-06  (-0.1013632E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1714890 magnetization      -0.0696735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.02220707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82831874
  PAW double counting   =     84626.84992209   -92060.15168097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.51621599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78842958 eV

  energy without entropy =    -1002.78842958  energy(sigma->0) =    -1002.78842958


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5100: real time      0.5112
    SETDIJ:  cpu time      1.7968: real time      1.8015
    TRIAL :  cpu time      1.7247: real time      1.7294
    CORREC:  cpu time      3.0481: real time      3.0561
    CHARGE:  cpu time      0.1410: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      7.2214: real time      7.2411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015651E-05  (-0.1047941E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1713283 magnetization      -0.0696736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63625.00343503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82713170
  PAW double counting   =     84626.88658185   -92060.18577493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.53636780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843060 eV

  energy without entropy =    -1002.78843060  energy(sigma->0) =    -1002.78843060


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4904: real time      0.4916
    SETDIJ:  cpu time      1.7749: real time      1.7795
    TRIAL :  cpu time      1.7182: real time      1.7229
    CORREC:  cpu time      3.0623: real time      3.0704
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      7.1844: real time      7.2036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1231005E-05  (-0.1195810E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1711473 magnetization      -0.0696730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.98300365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82583875
  PAW double counting   =     84626.92545273   -92060.22223716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.55791610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843183 eV

  energy without entropy =    -1002.78843183  energy(sigma->0) =    -1002.78843183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4399: real time      0.4411
    SETDIJ:  cpu time      1.7728: real time      1.7772
    TRIAL :  cpu time      1.7258: real time      1.7306
    CORREC:  cpu time      3.0534: real time      3.0615
    CHARGE:  cpu time      0.1368: real time      0.1371
    --------------------------------------------
      LOOP:  cpu time      7.1296: real time      7.1488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1653083E-05  (-0.2189880E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1708249 magnetization      -0.0696708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.95871337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82429819
  PAW double counting   =     84626.97073073   -92060.26504112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.58314151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843348 eV

  energy without entropy =    -1002.78843348  energy(sigma->0) =    -1002.78843348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4368: real time      0.4381
    SETDIJ:  cpu time      1.7847: real time      1.7891
    TRIAL :  cpu time      1.7544: real time      1.7592
    CORREC:  cpu time      2.6223: real time      2.6291
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      6.7661: real time      6.7841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3570647E-05  ( 0.1766448E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1707628 magnetization      -0.0696702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.91309795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82139307
  PAW double counting   =     84627.05454592   -92060.34489674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.62981496
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843705 eV

  energy without entropy =    -1002.78843705  energy(sigma->0) =    -1002.78843705


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5066: real time      0.5079
    SETDIJ:  cpu time      1.7837: real time      1.7881
    TRIAL :  cpu time      1.8180: real time      1.8230
    CORREC:  cpu time      2.6229: real time      2.6297
    CHARGE:  cpu time      0.1370: real time      0.1373
    --------------------------------------------
      LOOP:  cpu time      6.8690: real time      6.8874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101696E-05  ( 0.1239994E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1707090 magnetization      -0.0696696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.90342936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82076960
  PAW double counting   =     84627.07221176   -92060.36199709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.63942668
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843815 eV

  energy without entropy =    -1002.78843815  energy(sigma->0) =    -1002.78843815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4366: real time      0.4376
    SETDIJ:  cpu time      1.7819: real time      1.7865
    TRIAL :  cpu time      1.7686: real time      1.7735
    CORREC:  cpu time      2.5880: real time      2.5947
    CHARGE:  cpu time      0.1411: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      6.7173: real time      6.7351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003209E-05  ( 0.9281534E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1706620 magnetization      -0.0696691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.89494553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.82021882
  PAW double counting   =     84627.08769806   -92060.37700810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.64783602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78843915 eV

  energy without entropy =    -1002.78843915  energy(sigma->0) =    -1002.78843915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4392: real time      0.4403
    SETDIJ:  cpu time      1.7680: real time      1.7725
    TRIAL :  cpu time      1.7196: real time      1.7243
    CORREC:  cpu time      2.5811: real time      2.5876
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.6463: real time      6.6639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9192881E-06  ( 0.7553037E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1706206 magnetization      -0.0696686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.88746221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81972959
  PAW double counting   =     84627.10135076   -92060.39025796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.65523386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844007 eV

  energy without entropy =    -1002.78844007  energy(sigma->0) =    -1002.78844007


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4327: real time      0.4340
    SETDIJ:  cpu time      1.8055: real time      1.8101
    TRIAL :  cpu time      1.7309: real time      1.7354
    CORREC:  cpu time      2.6723: real time      2.6794
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      6.7931: real time      6.8111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8406350E-06  ( 0.6939083E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1705837 magnetization      -0.0696680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.88081732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81929211
  PAW double counting   =     84627.11345651   -92060.40201844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.66178739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844091 eV

  energy without entropy =    -1002.78844091  energy(sigma->0) =    -1002.78844091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4423: real time      0.4436
    SETDIJ:  cpu time      1.7824: real time      1.7868
    TRIAL :  cpu time      1.8324: real time      1.8374
    CORREC:  cpu time      2.7208: real time      2.7278
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      6.9293: real time      6.9478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7611961E-06  ( 0.6911794E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1705501 magnetization      -0.0696674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.87485632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81889670
  PAW double counting   =     84627.12434537   -92060.41260682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.66765422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844168 eV

  energy without entropy =    -1002.78844168  energy(sigma->0) =    -1002.78844168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4539
    SETDIJ:  cpu time      1.7849: real time      1.7893
    TRIAL :  cpu time      1.7252: real time      1.7300
    CORREC:  cpu time      2.5910: real time      2.5977
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.6927: real time      6.7106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6937917E-06  ( 0.6481107E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1705190 magnetization      -0.0696667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.86940982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81853316
  PAW double counting   =     84627.13434121   -92060.42233683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.67300371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844237 eV

  energy without entropy =    -1002.78844237  energy(sigma->0) =    -1002.78844237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4355
    SETDIJ:  cpu time      1.7753: real time      1.7799
    TRIAL :  cpu time      1.7688: real time      1.7737
    CORREC:  cpu time      2.5746: real time      2.5811
    CHARGE:  cpu time      0.1371: real time      0.1374
    --------------------------------------------
      LOOP:  cpu time      6.6912: real time      6.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6522896E-06  ( 0.5424086E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1704897 magnetization      -0.0696659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.86436357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81819477
  PAW double counting   =     84627.14365610   -92060.43141329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.67795064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844302 eV

  energy without entropy =    -1002.78844302  energy(sigma->0) =    -1002.78844302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.7804: real time      1.7850
    TRIAL :  cpu time      1.7260: real time      1.7305
    CORREC:  cpu time      2.5973: real time      2.6041
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6769: real time      6.6970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6436458E-06  ( 0.4068618E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1704619 magnetization      -0.0696651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.85962584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81787626
  PAW double counting   =     84627.15247292   -92060.44001387
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.68258674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844367 eV

  energy without entropy =    -1002.78844367  energy(sigma->0) =    -1002.78844367


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4432: real time      0.4444
    SETDIJ:  cpu time      1.8017: real time      1.8062
    TRIAL :  cpu time      1.7536: real time      1.7584
    CORREC:  cpu time      2.6463: real time      2.6532
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      6.8027: real time      6.8208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6611517E-06  ( 0.3369313E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1704353 magnetization      -0.0696642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.85514879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81757474
  PAW double counting   =     84627.16088098   -92060.44822342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.68696144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844433 eV

  energy without entropy =    -1002.78844433  energy(sigma->0) =    -1002.78844433


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5011: real time      0.5025
    SETDIJ:  cpu time      1.8222: real time      1.8267
    TRIAL :  cpu time      1.7946: real time      1.7995
    CORREC:  cpu time      2.5999: real time      2.6066
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.8565: real time      6.8747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6697665E-06  ( 0.2981962E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1704099 magnetization      -0.0696632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.85090712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81728861
  PAW double counting   =     84627.16890573   -92060.45606537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.69110046
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844500 eV

  energy without entropy =    -1002.78844500  energy(sigma->0) =    -1002.78844500


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4369
    SETDIJ:  cpu time      1.8045: real time      1.8092
    TRIAL :  cpu time      1.7677: real time      1.7725
    CORREC:  cpu time      2.6085: real time      2.6153
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.7555: real time      6.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6703049E-06  ( 0.2764468E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703853 magnetization      -0.0696623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.84688706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81701703
  PAW double counting   =     84627.17655431   -92060.46354366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.69501990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844567 eV

  energy without entropy =    -1002.78844567  energy(sigma->0) =    -1002.78844567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.7990: real time      1.8037
    TRIAL :  cpu time      1.7210: real time      1.7259
    CORREC:  cpu time      2.6028: real time      2.6094
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7034: real time      6.7211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6634655E-06  ( 0.2567651E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703616 magnetization      -0.0696613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.84309833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81676052
  PAW double counting   =     84627.18379164   -92060.47061825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.69871552
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844633 eV

  energy without entropy =    -1002.78844633  energy(sigma->0) =    -1002.78844633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4376
    SETDIJ:  cpu time      1.7997: real time      1.8044
    TRIAL :  cpu time      1.7623: real time      1.7669
    CORREC:  cpu time      2.6221: real time      2.6289
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      6.7640: real time      6.7820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6629416E-06  ( 0.2433917E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703387 magnetization      -0.0696603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.83955209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81651935
  PAW double counting   =     84627.19069246   -92060.47736165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.70217868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844699 eV

  energy without entropy =    -1002.78844699  energy(sigma->0) =    -1002.78844699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4546
    SETDIJ:  cpu time      1.8044: real time      1.8089
    TRIAL :  cpu time      1.7994: real time      1.8044
    CORREC:  cpu time      2.6966: real time      2.7036
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      6.8929: real time      6.9110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6555638E-06  ( 0.2383333E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1703164 magnetization      -0.0696593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.83623772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81629308
  PAW double counting   =     84627.19723285   -92060.48374561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.70542386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844765 eV

  energy without entropy =    -1002.78844765  energy(sigma->0) =    -1002.78844765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4377
    SETDIJ:  cpu time      1.8032: real time      1.8077
    TRIAL :  cpu time      1.7319: real time      1.7367
    CORREC:  cpu time      2.7223: real time      2.7294
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.8322: real time      6.8503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6458722E-06  ( 0.2421680E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1702947 magnetization      -0.0696584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.83313892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81608054
  PAW double counting   =     84627.20344757   -92060.48980285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.70846824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844829 eV

  energy without entropy =    -1002.78844829  energy(sigma->0) =    -1002.78844829


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4361
    SETDIJ:  cpu time      1.7815: real time      1.7861
    TRIAL :  cpu time      1.7307: real time      1.7354
    CORREC:  cpu time      2.6371: real time      2.6440
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      6.7228: real time      6.7405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6347400E-06  ( 0.2628169E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1702734 magnetization      -0.0696575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.83025738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81588189
  PAW double counting   =     84627.20935015   -92060.49554365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.71131355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844893 eV

  energy without entropy =    -1002.78844893  energy(sigma->0) =    -1002.78844893


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4376: real time      0.4386
    SETDIJ:  cpu time      1.7760: real time      1.7806
    TRIAL :  cpu time      1.7271: real time      1.7319
    CORREC:  cpu time      2.5990: real time      2.6055
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      6.6887: real time      6.7063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6240007E-06  ( 0.3149002E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1702523 magnetization      -0.0696567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.82755842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81569477
  PAW double counting   =     84627.21501979   -92060.50104501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.71399430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78844955 eV

  energy without entropy =    -1002.78844955  energy(sigma->0) =    -1002.78844955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4605
    SETDIJ:  cpu time      1.7871: real time      1.7917
    TRIAL :  cpu time      1.8822: real time      1.8874
    CORREC:  cpu time      2.7176: real time      2.7244
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      6.9938: real time      7.0124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6129121E-06  ( 0.3780832E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1702315 magnetization      -0.0696560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.82506392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81552066
  PAW double counting   =     84627.22041708   -92060.50626451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.71649308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845017 eV

  energy without entropy =    -1002.78845017  energy(sigma->0) =    -1002.78845017


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  41)  ---------------------------------------


    POTLOK:  cpu time      0.5077: real time      0.5092
    SETDIJ:  cpu time      1.7755: real time      1.7801
    TRIAL :  cpu time      1.8303: real time      1.8353
    CORREC:  cpu time      2.6295: real time      2.6360
    CHARGE:  cpu time      0.1495: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      6.8934: real time      6.9116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6103946E-06  ( 0.4039933E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1702107 magnetization      -0.0696554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.82272906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81535652
  PAW double counting   =     84627.22565047   -92060.51130758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.71885474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845078 eV

  energy without entropy =    -1002.78845078  energy(sigma->0) =    -1002.78845078


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5057
    SETDIJ:  cpu time      1.7788: real time      1.7833
    TRIAL :  cpu time      1.8297: real time      1.8345
    CORREC:  cpu time      2.5866: real time      2.5934
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.8384: real time      6.8567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6103510E-06  ( 0.3467295E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701899 magnetization      -0.0696549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.82056604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81520368
  PAW double counting   =     84627.23065350   -92060.51610542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.72107072
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845139 eV

  energy without entropy =    -1002.78845139  energy(sigma->0) =    -1002.78845139


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4352: real time      0.4364
    SETDIJ:  cpu time      1.7826: real time      1.7870
    TRIAL :  cpu time      1.7433: real time      1.7481
    CORREC:  cpu time      2.5728: real time      2.5795
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      6.6724: real time      6.6902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6113114E-06  ( 0.3589800E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701690 magnetization      -0.0696546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.81853863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81505917
  PAW double counting   =     84627.23562295   -92060.52085338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.72317573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845200 eV

  energy without entropy =    -1002.78845200  energy(sigma->0) =    -1002.78845200


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4871
    SETDIJ:  cpu time      1.7808: real time      1.7854
    TRIAL :  cpu time      1.8590: real time      1.8642
    CORREC:  cpu time      2.6132: real time      2.6200
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      6.9131: real time      6.9316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5923212E-06  ( 0.5960954E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701478 magnetization      -0.0696543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.81665244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81492451
  PAW double counting   =     84627.24026654   -92060.52525857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.72516624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845259 eV

  energy without entropy =    -1002.78845259  energy(sigma->0) =    -1002.78845259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  45)  ---------------------------------------


    POTLOK:  cpu time      0.5730: real time      0.5744
    SETDIJ:  cpu time      1.7850: real time      1.7896
    TRIAL :  cpu time      1.8134: real time      1.8184
    CORREC:  cpu time      2.6538: real time      2.6607
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      6.9751: real time      6.9938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5790353E-06  ( 0.3531261E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1701016 magnetization      -0.0696541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.81490434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81479777
  PAW double counting   =     84627.24501554   -92060.52975123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.72704452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845317 eV

  energy without entropy =    -1002.78845317  energy(sigma->0) =    -1002.78845317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5166: real time      0.5178
    SETDIJ:  cpu time      1.8050: real time      1.8097
    TRIAL :  cpu time      1.7913: real time      1.7962
    CORREC:  cpu time      2.6281: real time      2.6350
    CHARGE:  cpu time      0.1416: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      6.8835: real time      6.9020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321969E-05  ( 0.5123022E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700810 magnetization      -0.0696544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.81118557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81452873
  PAW double counting   =     84627.25504927   -92060.53920506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73107547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845449 eV

  energy without entropy =    -1002.78845449  energy(sigma->0) =    -1002.78845449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4361
    SETDIJ:  cpu time      1.7737: real time      1.7782
    TRIAL :  cpu time      1.7327: real time      1.7375
    CORREC:  cpu time      2.6450: real time      2.6516
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.7252: real time      6.7431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5874172E-06  ( 0.3780270E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700599 magnetization      -0.0696547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80993094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81443504
  PAW double counting   =     84627.25876076   -92060.54260433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73254923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845508 eV

  energy without entropy =    -1002.78845508  energy(sigma->0) =    -1002.78845508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4420
    SETDIJ:  cpu time      1.8140: real time      1.8187
    TRIAL :  cpu time      1.7305: real time      1.7350
    CORREC:  cpu time      2.6676: real time      2.6745
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      6.8037: real time      6.8216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5765760E-06  ( 0.5571799E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1700386 magnetization      -0.0696552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80876727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81434630
  PAW double counting   =     84627.26276651   -92060.54628247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73395234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845566 eV

  energy without entropy =    -1002.78845566  energy(sigma->0) =    -1002.78845566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4353: real time      0.4366
    SETDIJ:  cpu time      1.8306: real time      1.8353
    TRIAL :  cpu time      1.8351: real time      1.8399
    CORREC:  cpu time      2.7192: real time      2.7263
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      6.9699: real time      6.9884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5535985E-06  ( 0.3283611E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699911 magnetization      -0.0696563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80766416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81426323
  PAW double counting   =     84627.26634602   -92060.54950985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73532506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845621 eV

  energy without entropy =    -1002.78845621  energy(sigma->0) =    -1002.78845621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4370
    SETDIJ:  cpu time      1.7867: real time      1.7912
    TRIAL :  cpu time      1.7283: real time      1.7331
    CORREC:  cpu time      2.6353: real time      2.6421
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      6.7253: real time      6.7434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1259803E-05  ( 0.5255517E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699697 magnetization      -0.0696571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80528593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81408284
  PAW double counting   =     84627.27468641   -92060.55705860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73831580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845747 eV

  energy without entropy =    -1002.78845747  energy(sigma->0) =    -1002.78845747


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4379: real time      0.4389
    SETDIJ:  cpu time      1.7872: real time      1.7918
    TRIAL :  cpu time      1.7339: real time      1.7387
    CORREC:  cpu time      2.5961: real time      2.6028
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      6.6941: real time      6.7119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5657348E-06  ( 0.2262783E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699480 magnetization      -0.0696579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80449082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81401933
  PAW double counting   =     84627.27815286   -92060.56012961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.73944340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845803 eV

  energy without entropy =    -1002.78845803  energy(sigma->0) =    -1002.78845803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4367: real time      0.4377
    SETDIJ:  cpu time      1.7964: real time      1.8011
    TRIAL :  cpu time      1.7335: real time      1.7383
    CORREC:  cpu time      2.6105: real time      2.6171
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.7157: real time      6.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5308830E-06  ( 0.2001499E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699261 magnetization      -0.0696588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80373224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81395907
  PAW double counting   =     84627.28143354   -92060.56300165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74055091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845857 eV

  energy without entropy =    -1002.78845857  energy(sigma->0) =    -1002.78845857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4606
    SETDIJ:  cpu time      1.7929: real time      1.7976
    TRIAL :  cpu time      1.7760: real time      1.7806
    CORREC:  cpu time      2.6333: real time      2.6402
    CHARGE:  cpu time      0.1652: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      6.8274: real time      6.8459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5236507E-06  ( 0.2024097E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1699038 magnetization      -0.0696598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80300137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81390146
  PAW double counting   =     84627.28472032   -92060.56586389
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74164922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845909 eV

  energy without entropy =    -1002.78845909  energy(sigma->0) =    -1002.78845909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  54)  ---------------------------------------


    POTLOK:  cpu time      0.5067: real time      0.5081
    SETDIJ:  cpu time      1.7966: real time      1.8013
    TRIAL :  cpu time      1.7835: real time      1.7894
    CORREC:  cpu time      2.6425: real time      2.6488
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      6.8754: real time      6.8942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5137408E-06  ( 0.2400086E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1698815 magnetization      -0.0696607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80229320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81384538
  PAW double counting   =     84627.28823580   -92060.56894530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74273589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78845960 eV

  energy without entropy =    -1002.78845960  energy(sigma->0) =    -1002.78845960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4373
    SETDIJ:  cpu time      1.8237: real time      1.8280
    TRIAL :  cpu time      1.7329: real time      1.7372
    CORREC:  cpu time      2.6087: real time      2.6148
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      6.7530: real time      6.7695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4943577E-06  ( 0.4073557E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1698588 magnetization      -0.0696618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80161764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81379356
  PAW double counting   =     84627.29120993   -92060.57146961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74380995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846010 eV

  energy without entropy =    -1002.78846010  energy(sigma->0) =    -1002.78846010


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4365: real time      0.4375
    SETDIJ:  cpu time      1.7705: real time      1.7747
    TRIAL :  cpu time      1.7434: real time      1.7478
    CORREC:  cpu time      2.5782: real time      2.5843
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.6675: real time      6.6837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4640169E-06  ( 0.5613500E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1698363 magnetization      -0.0696627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80094456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81374063
  PAW double counting   =     84627.29495572   -92060.57476319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74488278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846056 eV

  energy without entropy =    -1002.78846056  energy(sigma->0) =    -1002.78846056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4368: real time      0.4379
    SETDIJ:  cpu time      1.8018: real time      1.8060
    TRIAL :  cpu time      1.8037: real time      1.8082
    CORREC:  cpu time      2.6337: real time      2.6399
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      6.8196: real time      6.8362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4218455E-06  ( 0.4872487E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1697885 magnetization      -0.0696647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80029464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81369314
  PAW double counting   =     84627.29759616   -92060.57693383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74595542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846098 eV

  energy without entropy =    -1002.78846098  energy(sigma->0) =    -1002.78846098


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.7804: real time      1.7846
    TRIAL :  cpu time      1.9579: real time      1.9627
    CORREC:  cpu time      2.6837: real time      2.6915
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.0080: real time      7.0268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8607894E-06  ( 0.2315178E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1697668 magnetization      -0.0696657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79893136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81359109
  PAW double counting   =     84627.30424174   -92060.58259037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74820655
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846184 eV

  energy without entropy =    -1002.78846184  energy(sigma->0) =    -1002.78846184


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4370
    SETDIJ:  cpu time      1.8077: real time      1.8119
    TRIAL :  cpu time      1.8356: real time      1.8401
    CORREC:  cpu time      2.6804: real time      2.6867
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.8981: real time      6.9149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3976020E-06  ( 0.1444879E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1697271 magnetization      -0.0696675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79845263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81355223
  PAW double counting   =     84627.30748680   -92060.58536641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74911585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846224 eV

  energy without entropy =    -1002.78846224  energy(sigma->0) =    -1002.78846224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4384
    SETDIJ:  cpu time      1.7799: real time      1.7841
    TRIAL :  cpu time      1.7594: real time      1.7637
    CORREC:  cpu time      2.6330: real time      2.6392
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7481: real time      6.7645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9155192E-06  ( 0.1152687E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1697070 magnetization      -0.0696682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79758389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81348454
  PAW double counting   =     84627.31255828   -92060.58956611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75078959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846316 eV

  energy without entropy =    -1002.78846316  energy(sigma->0) =    -1002.78846316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4350: real time      0.4360
    SETDIJ:  cpu time      1.7726: real time      1.7768
    TRIAL :  cpu time      1.7304: real time      1.7347
    CORREC:  cpu time      2.6755: real time      2.6819
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      6.7734: real time      6.7900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6178307E-06  ( 0.6114940E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696871 magnetization      -0.0696689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79722784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81345686
  PAW double counting   =     84627.31433502   -92060.59088020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75158122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846378 eV

  energy without entropy =    -1002.78846378  energy(sigma->0) =    -1002.78846378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.7718: real time      1.7760
    TRIAL :  cpu time      1.8704: real time      1.8751
    CORREC:  cpu time      2.6992: real time      2.7063
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      6.9612: real time      6.9791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5475740E-06  ( 0.6134722E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696675 magnetization      -0.0696695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79686763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81342725
  PAW double counting   =     84627.31669352   -92060.59279782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75235325
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846432 eV

  energy without entropy =    -1002.78846432  energy(sigma->0) =    -1002.78846432


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5031: real time      0.5042
    SETDIJ:  cpu time      1.7911: real time      1.7958
    TRIAL :  cpu time      1.7258: real time      1.7306
    CORREC:  cpu time      2.6219: real time      2.6288
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      6.7907: real time      6.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4786853E-06  ( 0.6933153E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696488 magnetization      -0.0696700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79645725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81339652
  PAW double counting   =     84627.31868590   -92060.59434049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75318309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846480 eV

  energy without entropy =    -1002.78846480  energy(sigma->0) =    -1002.78846480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  64)  ---------------------------------------


    POTLOK:  cpu time      0.5120: real time      0.5132
    SETDIJ:  cpu time      1.7753: real time      1.7799
    TRIAL :  cpu time      1.7308: real time      1.7372
    CORREC:  cpu time      2.5994: real time      2.6060
    CHARGE:  cpu time      0.1383: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      6.7569: real time      6.7775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4296598E-06  ( 0.8319422E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696301 magnetization      -0.0696706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79610849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81336784
  PAW double counting   =     84627.32075155   -92060.59600860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75390113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846523 eV

  energy without entropy =    -1002.78846523  energy(sigma->0) =    -1002.78846523


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.7889: real time      1.7936
    TRIAL :  cpu time      1.7376: real time      1.7422
    CORREC:  cpu time      2.6297: real time      2.6365
    CHARGE:  cpu time      0.1371: real time      0.1375
    --------------------------------------------
      LOOP:  cpu time      6.7321: real time      6.7498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3917376E-06  ( 0.9724241E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1696135 magnetization      -0.0696711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79559634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81333304
  PAW double counting   =     84627.32244237   -92060.59725001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75482830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846562 eV

  energy without entropy =    -1002.78846562  energy(sigma->0) =    -1002.78846562


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.7754: real time      1.7798
    TRIAL :  cpu time      1.8205: real time      1.8255
    CORREC:  cpu time      2.6488: real time      2.6557
    CHARGE:  cpu time      0.1457: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      6.8262: real time      6.8443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3664754E-06  ( 0.8140806E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695947 magnetization      -0.0696717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79535416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81330843
  PAW double counting   =     84627.32443215   -92060.59895189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75533412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846599 eV

  energy without entropy =    -1002.78846599  energy(sigma->0) =    -1002.78846599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4832
    SETDIJ:  cpu time      1.8191: real time      1.8236
    TRIAL :  cpu time      1.8217: real time      1.8267
    CORREC:  cpu time      2.6331: real time      2.6400
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      6.8947: real time      6.9132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3861060E-06  ( 0.8920001E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695825 magnetization      -0.0696720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79454610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81326179
  PAW double counting   =     84627.32549688   -92060.59946855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75664402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846638 eV

  energy without entropy =    -1002.78846638  energy(sigma->0) =    -1002.78846638


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4345: real time      0.4355
    SETDIJ:  cpu time      1.7818: real time      1.7864
    TRIAL :  cpu time      1.8195: real time      1.8245
    CORREC:  cpu time      2.5859: real time      2.5927
    CHARGE:  cpu time      0.1374: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      6.7599: real time      6.7781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3546447E-06  ( 0.5545174E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695593 magnetization      -0.0696728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79484890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81325816
  PAW double counting   =     84627.32788131   -92060.60189139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75629952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846673 eV

  energy without entropy =    -1002.78846673  energy(sigma->0) =    -1002.78846673


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.7814: real time      1.7860
    TRIAL :  cpu time      1.7285: real time      1.7333
    CORREC:  cpu time      2.5893: real time      2.5958
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.6717: real time      6.6893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4035974E-06  ( 0.1343159E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695587 magnetization      -0.0696723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79293725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81316730
  PAW double counting   =     84627.32732895   -92060.60027335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75918640
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846713 eV

  energy without entropy =    -1002.78846713  energy(sigma->0) =    -1002.78846713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4351: real time      0.4364
    SETDIJ:  cpu time      1.7940: real time      1.7986
    TRIAL :  cpu time      1.7250: real time      1.7295
    CORREC:  cpu time      2.6030: real time      2.6133
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      6.7011: real time      6.7226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2761371E-06  ( 0.4251249E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695203 magnetization      -0.0696741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79521265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81324037
  PAW double counting   =     84627.33167978   -92060.60570072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75590780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846741 eV

  energy without entropy =    -1002.78846741  energy(sigma->0) =    -1002.78846741


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4575
    SETDIJ:  cpu time      1.7809: real time      1.7853
    TRIAL :  cpu time      1.8188: real time      1.8238
    CORREC:  cpu time      3.1879: real time      3.1962
    CHARGE:  cpu time      0.1465: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3911: real time      7.4112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474859E-06  (-0.1683806E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695544 magnetization      -0.0696712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79021040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81302649
  PAW double counting   =     84627.32695333   -92060.59836419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76330670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846786 eV

  energy without entropy =    -1002.78846786  energy(sigma->0) =    -1002.78846786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4336: real time      0.4346
    SETDIJ:  cpu time      1.8019: real time      1.8065
    TRIAL :  cpu time      1.7294: real time      1.7343
    CORREC:  cpu time      2.6078: real time      2.6143
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.7110: real time      6.7289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753797E-06  ( 0.8214236E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1695009 magnetization      -0.0696726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80015124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81339049
  PAW double counting   =     84627.34060442   -92060.61695283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74879248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846803 eV

  energy without entropy =    -1002.78846803  energy(sigma->0) =    -1002.78846803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4357: real time      0.4370
    SETDIJ:  cpu time      1.7878: real time      1.7925
    TRIAL :  cpu time      1.7694: real time      1.7740
    CORREC:  cpu time      2.6053: real time      2.6120
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      6.7373: real time      6.7553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267865E-05  ( 0.1419132E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1694250 magnetization      -0.0696766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79732840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81322132
  PAW double counting   =     84627.34027294   -92060.61490019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75316859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846930 eV

  energy without entropy =    -1002.78846930  energy(sigma->0) =    -1002.78846930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4332: real time      0.4345
    SETDIJ:  cpu time      1.7773: real time      1.7817
    TRIAL :  cpu time      1.7299: real time      1.7347
    CORREC:  cpu time      2.5775: real time      2.5842
    CHARGE:  cpu time      0.1377: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      6.6563: real time      6.6745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7292256E-06  ( 0.3260909E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1694221 magnetization      -0.0696760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.78501971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81272499
  PAW double counting   =     84627.32510309   -92060.59319991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.77151211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847003 eV

  energy without entropy =    -1002.78847003  energy(sigma->0) =    -1002.78847003


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.7810: real time      1.7856
    TRIAL :  cpu time      1.8584: real time      1.8635
    CORREC:  cpu time      3.2317: real time      3.2402
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.4941: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5347829E-06  (-0.3801723E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1694877 magnetization      -0.0696716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.78798476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81282015
  PAW double counting   =     84627.32811081   -92060.59724988
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76760050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847056 eV

  energy without entropy =    -1002.78847056  energy(sigma->0) =    -1002.78847056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  76)  ---------------------------------------


    POTLOK:  cpu time      0.5082: real time      0.5096
    SETDIJ:  cpu time      1.7761: real time      1.7808
    TRIAL :  cpu time      1.7282: real time      1.7328
    CORREC:  cpu time      3.0555: real time      3.0636
    CHARGE:  cpu time      0.1454: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.2152: real time      7.2351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3905734E-07  (-0.2334382E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1691214 magnetization      -0.0696903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.80665931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81351358
  PAW double counting   =     84627.34899590   -92060.62676874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.74098557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847053 eV

  energy without entropy =    -1002.78847053  energy(sigma->0) =    -1002.78847053


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5216: real time      0.5229
    SETDIJ:  cpu time      1.7941: real time      1.7987
    TRIAL :  cpu time      1.7376: real time      1.7425
    CORREC:  cpu time      3.0868: real time      3.0952
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.2784: real time      7.2982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1330933E-05  (-0.3677629E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693585 magnetization      -0.0696772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.74240671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81095781
  PAW double counting   =     84627.26944047   -92060.51367408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.83622029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78846919 eV

  energy without entropy =    -1002.78846919  energy(sigma->0) =    -1002.78846919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4380: real time      0.4391
    SETDIJ:  cpu time      1.7852: real time      1.7898
    TRIAL :  cpu time      1.7246: real time      1.7294
    CORREC:  cpu time      3.0577: real time      3.0657
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.1438: real time      7.1630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3157620E-05  (-0.2209081E-06)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693849 magnetization      -0.0696757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.78855245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81276604
  PAW double counting   =     84627.32432334   -92060.59174246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76870043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847235 eV

  energy without entropy =    -1002.78847235  energy(sigma->0) =    -1002.78847235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4369
    SETDIJ:  cpu time      1.7863: real time      1.7910
    TRIAL :  cpu time      1.8308: real time      1.8358
    CORREC:  cpu time      2.6737: real time      2.6807
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      6.8722: real time      6.8905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958397E-06  ( 0.2141909E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693694 magnetization      -0.0696763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79485890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81300697
  PAW double counting   =     84627.33119869   -92060.60155201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.75970092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847255 eV

  energy without entropy =    -1002.78847255  energy(sigma->0) =    -1002.78847255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  80)  ---------------------------------------


    POTLOK:  cpu time      0.5011: real time      0.5023
    SETDIJ:  cpu time      1.7888: real time      1.7934
    TRIAL :  cpu time      1.7768: real time      1.7817
    CORREC:  cpu time      2.6574: real time      2.6644
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      6.8639: real time      6.8820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2977758E-06  ( 0.1721572E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693553 magnetization      -0.0696768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79419277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81296804
  PAW double counting   =     84627.32910564   -92060.59866098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76112638
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847285 eV

  energy without entropy =    -1002.78847285  energy(sigma->0) =    -1002.78847285


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4359: real time      0.4370
    SETDIJ:  cpu time      1.7724: real time      1.7769
    TRIAL :  cpu time      1.7945: real time      1.7995
    CORREC:  cpu time      2.6096: real time      2.6162
    CHARGE:  cpu time      0.1391: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.7528: real time      6.7707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2637389E-06  ( 0.1575762E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693498 magnetization      -0.0696769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79336069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81292497
  PAW double counting   =     84627.32705228   -92060.59580721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76271607
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847311 eV

  energy without entropy =    -1002.78847311  energy(sigma->0) =    -1002.78847311


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8021: real time      1.8068
    TRIAL :  cpu time      1.7367: real time      1.7415
    CORREC:  cpu time      2.6317: real time      2.6383
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      6.7482: real time      6.7661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943990E-06  ( 0.1608112E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693408 magnetization      -0.0696772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79414927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81294588
  PAW double counting   =     84627.32705965   -92060.59585367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76190951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847330 eV

  energy without entropy =    -1002.78847330  energy(sigma->0) =    -1002.78847330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4354: real time      0.4366
    SETDIJ:  cpu time      1.7986: real time      1.8032
    TRIAL :  cpu time      1.7260: real time      1.7305
    CORREC:  cpu time      2.6687: real time      2.6757
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      6.7788: real time      6.7969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1916778E-06  ( 0.2450543E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693339 magnetization      -0.0696774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79423443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81293999
  PAW double counting   =     84627.32628475   -92060.59476756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76212987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847350 eV

  energy without entropy =    -1002.78847350  energy(sigma->0) =    -1002.78847350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4438
    SETDIJ:  cpu time      1.7886: real time      1.7930
    TRIAL :  cpu time      1.8053: real time      1.8103
    CORREC:  cpu time      2.6873: real time      2.6943
    CHARGE:  cpu time      0.1376: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      6.8623: real time      6.8806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1527515E-06  ( 0.3156830E-07)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.1693254 magnetization      -0.0696777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1004.19343850
  Ewald energy   TEWEN  =     -6061.24684649
  -Hartree energ DENC   =    -63624.79470172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.81294977
  PAW double counting   =     84627.32604372   -92060.59441398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21674.76178505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.78847365 eV

  energy without entropy =    -1002.78847365  energy(sigma->0) =    -1002.78847365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4394: real time      0.4404
