 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.22  05:05:05
 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
   EDIFF = 1e-5
   NELMDL = 5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   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  0.691  0.542  0.718-  62 2.16
   2  0.017  0.230  0.891-  53 1.57  89 1.62  92 1.63  58 1.64
   3  0.982  0.770  0.107-  45 1.57  90 1.62 105 1.63  69 1.63
   4  0.550  0.667  0.548-  95 1.60  78 1.60  60 1.62  42 1.63
   5  0.450  0.336  0.447- 103 1.59  79 1.60  71 1.63  48 1.63
   6  0.349  0.887  0.784-  57 1.59  75 1.61  93 1.62  39 1.64
   7  0.743  0.765  0.096-  81 1.58  63 1.60  97 1.61  45 1.66
   8  0.652  0.112  0.215-  73 1.59  85 1.61 106 1.62  47 1.64
   9  0.256  0.234  0.899-  82 1.58  66 1.60 108 1.61  53 1.67
  10  0.220  0.990  0.907-  57 1.68  82 1.69  98 1.77  46 1.80
  11  0.773  0.763  0.884-  97 1.69  80 1.74  44 1.76  62 1.81
  12  0.227  0.237  0.111- 108 1.70  74 1.75  54 1.77  67 1.77
  13  0.779  0.008  0.091-  73 1.68  81 1.69 104 1.78  38 1.79
  14  0.110  0.447  0.556-  59 1.71  94 1.72  41 1.73  77 1.77
  15  0.872  0.332  0.224-  47 1.70  56 1.74  99 1.76  83 1.77
  16  0.421  0.096  0.227-  85 1.67  64 1.75  96 1.76  49 1.76
  17  0.342  0.440  0.776-  66 1.67  87 1.74  40 1.75 102 1.78
  18  0.665  0.098  0.430- 106 1.68  91 1.74  70 1.77  43 1.78
  19  0.336  0.906  0.570-  93 1.68  86 1.74  61 1.76  51 1.78
  20  0.657  0.558  0.219-  63 1.67  88 1.73  55 1.75 100 1.79
  21  0.578  0.903  0.771-  75 1.67  68 1.75 107 1.75  50 1.78
  22  0.128  0.668  0.774-  39 1.70  72 1.74 101 1.76  76 1.77
  23  0.890  0.555  0.443-  65 1.71 109 1.73  52 1.73  84 1.76
  24  0.111  0.436  0.776-  76 1.51  40 1.52  94 1.52  58 1.56
  25  0.446  0.115  0.451-  96 1.50  61 1.51  43 1.51  79 1.59
  26  0.667  0.563  0.445- 100 1.49  84 1.50  60 1.56  48 1.56
  27  0.109  0.673  0.561-  86 1.52 101 1.52  65 1.53  41 1.55
  28  0.431  0.329  0.228-  88 1.50  49 1.51  67 1.51 103 1.59
  29  0.568  0.671  0.767-  87 1.50  50 1.50  62 1.54  95 1.58
  30  0.890  0.330  0.438-  91 1.51  99 1.52  59 1.53  52 1.54
  31  0.199  0.999  0.126-  98 1.50  64 1.52  54 1.53  90 1.56
  32  0.333  0.441  0.550- 102 1.49  77 1.50  71 1.55  42 1.56
  33  0.553  0.887  0.547- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.003  0.768  0.902-  72 1.50  46 1.51  80 1.52 105 1.58
  35  0.889  0.562  0.222-  83 1.51  55 1.52 109 1.52  69 1.56
  36  0.800  0.001  0.871- 104 1.50  68 1.52  44 1.53  89 1.56
  37  0.996  0.231  0.096-  56 1.51  38 1.51  74 1.52  92 1.58
  38  0.928  0.104  0.103-  37 1.51  13 1.79
  39  0.271  0.750  0.773-   6 1.64  22 1.70
  40  0.229  0.463  0.805-  24 1.52  17 1.75
  41  0.146  0.585  0.535-  27 1.55  14 1.73
  42  0.431  0.557  0.517-  32 1.56   4 1.63
  43  0.562  0.131  0.473-  25 1.51  18 1.78
  44  0.824  0.904  0.853-  36 1.53  11 1.76
  45  0.870  0.776  0.107-   3 1.57   7 1.66
  46  0.072  0.895  0.895-  34 1.51  10 1.80
  47  0.729  0.249  0.224-   8 1.64  15 1.70
  48  0.569  0.446  0.477-  26 1.56   5 1.63
  49  0.440  0.228  0.195-  28 1.51  16 1.76
  50  0.566  0.773  0.805-  29 1.50  21 1.78
  51  0.438  0.872  0.525-  33 1.51  19 1.78
  52  0.854  0.417  0.465-  30 1.54  23 1.73
  53  0.130  0.224  0.891-   2 1.57   9 1.67
  54  0.174  0.095  0.142-  31 1.53  12 1.77
  55  0.771  0.536  0.194-  35 1.52  20 1.75
  56  0.954  0.295  0.155-  37 1.51  15 1.74
  57  0.291  0.930  0.859-   6 1.59  10 1.68
  58  0.022  0.326  0.822-  24 1.56   2 1.64
  59  0.992  0.349  0.497-  30 1.53  14 1.71
  60  0.650  0.654  0.497-  26 1.56   4 1.62
  61  0.352  0.019  0.504-  25 1.51  19 1.76
  62  0.679  0.675  0.793-  29 1.54  11 1.81   1 2.16
  63  0.661  0.667  0.164-   7 1.60  20 1.67
  64  0.282  0.001  0.197-  31 1.52  16 1.75
  65  0.009  0.653  0.501-  27 1.53  23 1.71
  66  0.338  0.330  0.830-   9 1.60  17 1.67
  67  0.320  0.321  0.201-  28 1.51  12 1.77
  68  0.718  0.001  0.801-  36 1.52  21 1.75
  69  0.978  0.674  0.176-  35 1.56   3 1.63
  70  0.648  0.985  0.498-  33 1.51  18 1.77
  71  0.350  0.349  0.498-  32 1.55   5 1.63
  72  0.046  0.704  0.845-  34 1.50  22 1.74
  73  0.708  0.068  0.140-   8 1.59  13 1.68
  74  0.119  0.271  0.117-  37 1.52  12 1.75
  75  0.475  0.921  0.818-   6 1.61  21 1.67
  76  0.087  0.529  0.807-  24 1.51  22 1.77
  77  0.224  0.429  0.516-  32 1.50  14 1.77
  78  0.552  0.777  0.508-  33 1.59   4 1.60
  79  0.447  0.226  0.488-  25 1.59   5 1.60
  80  0.880  0.727  0.878-  34 1.52  11 1.74
  81  0.755  0.881  0.129-   7 1.58  13 1.69
  82  0.243  0.116  0.867-   9 1.58  10 1.69
  83  0.914  0.471  0.190-  35 1.51  15 1.77
  84  0.777  0.575  0.478-  26 1.50  23 1.76
  85  0.525  0.076  0.184-   8 1.61  16 1.67
  86  0.206  0.790  0.540-  27 1.52  19 1.74
  87  0.468  0.564  0.799-  29 1.50  17 1.74
  88  0.530  0.436  0.197-  28 1.50  20 1.73
  89  0.914  0.112  0.853-  36 1.56   2 1.62
  90  0.086  0.888  0.145-  31 1.56   3 1.62
  91  0.795  0.213  0.460-  30 1.51  18 1.74
  92  0.987  0.263  0.992-  37 1.58   2 1.63
  93  0.356  0.942  0.684-   6 1.62  19 1.68
  94  0.095  0.414  0.672-  24 1.52  14 1.72
  95  0.565  0.672  0.658-  29 1.58   4 1.60
  96  0.420  0.106  0.349-  25 1.50  16 1.76
  97  0.708  0.733  0.989-   7 1.61  11 1.69
  98  0.240  0.995  0.029-  31 1.50  10 1.77
  99  0.926  0.343  0.337-  30 1.52  15 1.76
 100  0.658  0.574  0.343-  26 1.49  20 1.79
 101  0.072  0.659  0.662-  27 1.52  22 1.76
 102  0.341  0.429  0.652-  32 1.49  17 1.78
 103  0.432  0.332  0.338-  28 1.59   5 1.59
 104  0.761  0.003  0.969-  36 1.50  13 1.78
 105  0.010  0.735  0.005-  34 1.58   3 1.63
 106  0.647  0.060  0.317-   8 1.62  18 1.68
 107  0.576  0.892  0.650-  33 1.50  21 1.75
 108  0.293  0.266  0.006-   9 1.61  12 1.70
 109  0.906  0.584  0.326-  35 1.52  23 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6060103733
 B/A-ratio  =     1.7300544347
 C/A-ratio  =     2.2677407635
 COS(alpha) =     0.0046550505
 COS(beta)  =     0.4498018521
 COS(gamma) =     0.8636413563
  
  Lattice vectors:
  
 A1 = ( -13.6058285715,  -0.0455838396,  -0.0535656133)
 A2 = ( -20.3684875929,  11.7976949115,  -0.1736469274)
 A3 = ( -13.7433404977, -23.6511354075, -14.2747857587)


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 :    2325.8854

  direct lattice vectors                    reciprocal lattice vectors
    13.605828571  0.045583840  0.053565613     0.073357266  0.041888697  0.000077820
    -6.762659021 11.843278751 -0.120081314    -0.000285287  0.084280695  0.000741635
     0.057001398 -0.126589774 14.407817160    -0.000275107  0.000546699  0.069412658

  length of vectors
    13.606010373 13.638593334 14.408486022     0.084474597  0.084284440  0.069415356

  position of ions in fractional coordinates (direct lattice)
     0.690795677  0.542168417  0.718158957
     0.017287079  0.229724868  0.891156853
     0.982233854  0.769863375  0.106970125
     0.549713693  0.666627569  0.548222119
     0.450259073  0.335881959  0.447275561
     0.348774064  0.887211617  0.784499677
     0.743304331  0.764861955  0.095929661
     0.651862045  0.112092886  0.215142491
     0.256266290  0.233608026  0.899198577
     0.220417694  0.990331459  0.907115686
     0.773467661  0.762837191  0.884382031
     0.227214565  0.237304277  0.110592650
     0.779103938  0.008227594  0.091126025
     0.110002257  0.446509527  0.555596860
     0.872273144  0.331888496  0.223969283
     0.421433530  0.096262686  0.227123132
     0.341686506  0.439804585  0.775643171
     0.664824517  0.097837617  0.429604061
     0.335647871  0.905616551  0.570339868
     0.657320683  0.557906295  0.219075495
     0.577891990  0.903042355  0.771251941
     0.128096286  0.667952735  0.773985701
     0.890254394  0.555056775  0.443118151
     0.111303604  0.436417761  0.775922426
     0.445622968  0.114695088  0.451151522
     0.666926208  0.562503981  0.444627628
     0.109431205  0.672916767  0.561184295
     0.430730487  0.328885888  0.228011813
     0.567639038  0.670551472  0.767458549
     0.890364063  0.329503507  0.438363280
     0.198975225  0.998598842  0.125872317
     0.332861549  0.440502897  0.550143475
     0.553199023  0.887174613  0.547435265
     0.003106061  0.767809159  0.902024892
     0.889048593  0.562498932  0.221891770
     0.800429158  0.001157223  0.871190681
     0.996308660  0.231005947  0.095500654
     0.927591069  0.104148919  0.103027221
     0.271076884  0.750078526  0.772667914
     0.229155900  0.462602384  0.804524218
     0.146063123  0.585146847  0.535281423
     0.430581582  0.556821728  0.517234848
     0.561509295  0.131143263  0.472790667
     0.823799732  0.903644551  0.852578148
     0.870182113  0.775988047  0.106576162
     0.071592572  0.894650002  0.894995741
     0.729301008  0.249452604  0.224494499
     0.569287958  0.446147090  0.477207696
     0.439842740  0.228310624  0.194551703
     0.566097857  0.773121244  0.805331137
     0.437886487  0.871748789  0.524934046
     0.854201164  0.417100019  0.465478400
     0.129777144  0.224409099  0.890512231
     0.174020861  0.095180131  0.141502283
     0.770946015  0.535757450  0.193880266
     0.954086559  0.294717220  0.154569658
     0.290803144  0.929906172  0.859170665
     0.021775265  0.325638626  0.822093995
     0.991597290  0.349477658  0.497381689
     0.649754367  0.653772633  0.497171513
     0.351775550  0.019481159  0.503507408
     0.679371347  0.674805739  0.792716184
     0.660991785  0.666505133  0.163633724
     0.281544439  0.000735340  0.197391047
     0.009253220  0.652895578  0.500602492
     0.337837126  0.330302204  0.829557030
     0.319964856  0.320925549  0.200843936
     0.717637303  0.000651135  0.800674705
     0.977630574  0.674190652  0.176218323
     0.648307168  0.984692701  0.498208890
     0.350024828  0.349453337  0.497976829
     0.046484024  0.704109309  0.844512389
     0.708454766  0.067785653  0.140272721
     0.119401384  0.271497997  0.116992382
     0.474614684  0.920973661  0.817518402
     0.087033330  0.528699354  0.806635631
     0.223943474  0.429429221  0.516155123
     0.552450808  0.776783740  0.508454853
     0.447065384  0.226132415  0.487913803
     0.880295653  0.727447738  0.877657789
     0.754693629  0.881400426  0.128983651
     0.242760006  0.115801512  0.867201139
     0.913807416  0.470912911  0.189687597
     0.776787414  0.574887834  0.477722689
     0.524805629  0.076114373  0.183857431
     0.205647343  0.789795210  0.540438462
     0.467699352  0.563841778  0.798881324
     0.530426157  0.436301258  0.196985142
     0.913963650  0.111578071  0.852605807
     0.086195050  0.887543471  0.144965720
     0.794642034  0.212888418  0.460059238
     0.987195251  0.263152214  0.992417361
     0.355951614  0.941718626  0.683683500
     0.095236835  0.413787815  0.671755148
     0.565265637  0.672248027  0.658152471
     0.419805353  0.105564956  0.348978377
     0.707518917  0.733365364  0.988601624
     0.239508410  0.995332525  0.029057743
     0.926237713  0.343332806  0.336970998
     0.658116507  0.574206795  0.342764938
     0.072126784  0.658859420  0.662121249
     0.340567148  0.429072515  0.652162354
     0.432039428  0.331625895  0.338098025
     0.761090111  0.002868413  0.968630622
     0.009930967  0.735113593  0.005238898
     0.647269456  0.060085090  0.316620090
     0.576090130  0.891743705  0.649888693
     0.293211478  0.265985228  0.006005721
     0.906098541  0.584066468  0.326047896

  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)
     0.073357266  0.041888697  0.000077820     1.000000000  0.000000000 -0.000000000
    -0.000285287  0.084280695  0.000741635    -0.000000000  1.000000000 -0.000000000
    -0.000275107  0.000546699  0.069412658    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084474597  0.084284440  0.069415356

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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 635040
   max r-space proj   IRMAX =   2838   max aug-charges    IRDMAX=  10266
   dimension x,y,z NGX =    84 NGY =   84 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  168 NGZF=  180
   support grid    NGXF=   168 NGYF=  168 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.26, 10.24, 10.38 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.53, 20.48, 20.77 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 =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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.  27.17 27.24 28.78*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-04   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     =    4 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  = 0.2000    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 = 0.31E+47 mass=  -0.423E-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-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.00     timestep for ELM

  volume/ion in A,a.u.               =      21.34       144.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.133001  2.141061 17.465671  1.283691
  Thomas-Fermi vector in A             =   2.269703
 
 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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =     2   -1   -1   -1   -1
   U (eV)           for each species LDAUU =   0.0  0.0  0.0  0.0  0.0
   J (eV)           for each species LDAUJ =   0.0  0.0  0.0  0.0  0.0
 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 :     2325.89
      direct lattice vectors                 reciprocal lattice vectors
    13.605828571  0.045583840  0.053565613     0.073357266  0.041888697  0.000077820
    -6.762659021 11.843278751 -0.120081314    -0.000285287  0.084280695  0.000741635
     0.057001398 -0.126589774 14.407817160    -0.000275107  0.000546699  0.069412658

  length of vectors
    13.606010373 13.638593334 14.408486022     0.084474597  0.084284440  0.069415356


 
 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) 
   0.69079568  0.54216842  0.71815896
   0.01728708  0.22972487  0.89115685
   0.98223385  0.76986337  0.10697012
   0.54971369  0.66662757  0.54822212
   0.45025907  0.33588196  0.44727556
   0.34877406  0.88721162  0.78449968
   0.74330433  0.76486195  0.09592966
   0.65186204  0.11209289  0.21514249
   0.25626629  0.23360803  0.89919858
   0.22041769  0.99033146  0.90711569
   0.77346766  0.76283719  0.88438203
   0.22721457  0.23730428  0.11059265
   0.77910394  0.00822759  0.09112603
   0.11000226  0.44650953  0.55559686
   0.87227314  0.33188850  0.22396928
   0.42143353  0.09626269  0.22712313
   0.34168651  0.43980459  0.77564317
   0.66482452  0.09783762  0.42960406
   0.33564787  0.90561655  0.57033987
   0.65732068  0.55790630  0.21907549
   0.57789199  0.90304236  0.77125194
   0.12809629  0.66795273  0.77398570
   0.89025439  0.55505678  0.44311815
   0.11130360  0.43641776  0.77592243
   0.44562297  0.11469509  0.45115152
   0.66692621  0.56250398  0.44462763
   0.10943121  0.67291677  0.56118430
   0.43073049  0.32888589  0.22801181
   0.56763904  0.67055147  0.76745855
   0.89036406  0.32950351  0.43836328
   0.19897522  0.99859884  0.12587232
   0.33286155  0.44050290  0.55014347
   0.55319902  0.88717461  0.54743526
   0.00310606  0.76780916  0.90202489
   0.88904859  0.56249893  0.22189177
   0.80042916  0.00115722  0.87119068
   0.99630866  0.23100595  0.09550065
   0.92759107  0.10414892  0.10302722
   0.27107688  0.75007853  0.77266791
   0.22915590  0.46260238  0.80452422
   0.14606312  0.58514685  0.53528142
   0.43058158  0.55682173  0.51723485
   0.56150929  0.13114326  0.47279067
   0.82379973  0.90364455  0.85257815
   0.87018211  0.77598805  0.10657616
   0.07159257  0.89465000  0.89499574
   0.72930101  0.24945260  0.22449450
   0.56928796  0.44614709  0.47720770
   0.43984274  0.22831062  0.19455170
   0.56609786  0.77312124  0.80533114
   0.43788649  0.87174879  0.52493405
   0.85420116  0.41710002  0.46547840
   0.12977714  0.22440910  0.89051223
   0.17402086  0.09518013  0.14150228
   0.77094602  0.53575745  0.19388027
   0.95408656  0.29471722  0.15456966
   0.29080314  0.92990617  0.85917066
   0.02177526  0.32563863  0.82209400
   0.99159729  0.34947766  0.49738169
   0.64975437  0.65377263  0.49717151
   0.35177555  0.01948116  0.50350741
   0.67937135  0.67480574  0.79271618
   0.66099178  0.66650513  0.16363372
   0.28154444  0.00073534  0.19739105
   0.00925322  0.65289558  0.50060249
   0.33783713  0.33030220  0.82955703
   0.31996486  0.32092555  0.20084394
   0.71763730  0.00065113  0.80067470
   0.97763057  0.67419065  0.17621832
   0.64830717  0.98469270  0.49820889
   0.35002483  0.34945334  0.49797683
   0.04648402  0.70410931  0.84451239
   0.70845477  0.06778565  0.14027272
   0.11940138  0.27149800  0.11699238
   0.47461468  0.92097366  0.81751840
   0.08703333  0.52869935  0.80663563
   0.22394347  0.42942922  0.51615512
   0.55245081  0.77678374  0.50845485
   0.44706538  0.22613242  0.48791380
   0.88029565  0.72744774  0.87765779
   0.75469363  0.88140043  0.12898365
   0.24276001  0.11580151  0.86720114
   0.91380742  0.47091291  0.18968760
   0.77678741  0.57488783  0.47772269
   0.52480563  0.07611437  0.18385743
   0.20564734  0.78979521  0.54043846
   0.46769935  0.56384178  0.79888132
   0.53042616  0.43630126  0.19698514
   0.91396365  0.11157807  0.85260581
   0.08619505  0.88754347  0.14496572
   0.79464203  0.21288842  0.46005924
   0.98719525  0.26315221  0.99241736
   0.35595161  0.94171863  0.68368350
   0.09523683  0.41378782  0.67175515
   0.56526564  0.67224803  0.65815247
   0.41980535  0.10556496  0.34897838
   0.70751892  0.73336536  0.98860162
   0.23950841  0.99533252  0.02905774
   0.92623771  0.34333281  0.33697100
   0.65811651  0.57420680  0.34276494
   0.07212678  0.65885942  0.66212125
   0.34056715  0.42907252  0.65216235
   0.43203943  0.33162590  0.33809802
   0.76109011  0.00286841  0.96863062
   0.00993097  0.73511359  0.00523890
   0.64726946  0.06008509  0.31662009
   0.57609013  0.89174371  0.64988869
   0.29321148  0.26598523  0.00600572
   0.90609854  0.58406647  0.32604790
 
 position of ions in cartesian coordinates  (Angst):
   5.77328349  6.36162923 10.31900154
  -1.26754873  2.60867232 12.81296533
   8.16387938  9.14893921  1.50137375
   3.00238476  7.85071487  7.84808030
   3.88018794  3.94184770  6.42804976
  -1.20983195 10.42408332 11.21507268
   4.94623883  9.08021229  1.33010693
   8.12334069  1.33002683  3.12119080
   1.95815936  2.66453723 12.94116378
  -3.64660176 11.62398744 12.96244346
   5.41527160  8.95779740 12.69184338
   1.49293845  2.80681812  1.57707376
  10.54990853  0.12142061  1.35367231
  -1.49125003  5.22281823  7.95721287
   9.63631670  3.94205731  3.23377872
   5.09590698  1.13052492  3.28336356
   1.71889233  5.12611519 11.14081532
   8.40833400  1.13463995  6.21352003
  -1.52509837 10.66857018  8.12658410
   5.18295011  6.60967025  3.12461534
   1.79969425 10.62369227 11.03457358
  -2.73016221  7.81861088 11.07809738
   8.38424731  6.55817910  6.36540037
  -1.39273809  5.07546699 11.13290487
   5.31314220  1.32156794  6.51020598
   5.29540543  6.63600719  6.37429166
  -3.02981614  7.90348895  8.01049774
   3.64929904  3.88585764  3.26873181
   3.23223469  7.87025076 11.00728769
   9.91080827  3.88749578  6.32398368
  -4.03878577 11.81982035  1.70429050
   1.58124524  5.16252917  7.89130037
   1.55827624 10.46297347  7.81044656
  -5.09875432  8.97933236 12.90417656
   8.30490242  6.67426867  3.17705287
  10.93233509 -0.06009188 12.59469256
  11.99883406  2.76919399  1.40158434
  11.92219414  1.26270565  1.52157801
  -1.34025655  8.79793394 11.05690801
   0.03529271  5.38733025 11.54816280
  -1.93932700  6.86895419  7.64979563
   2.12230682  6.54874586  7.40842559
   6.77987176  1.51891151  6.82621122
   5.14603610 10.63173859 12.21940659
   6.59788108  9.21641753  1.48896002
  -5.02512064 10.48555551 12.79133915
   8.24857809  2.95916236  3.24358655
   4.75569522  5.24938507  6.85244156
   4.45152774  2.69936783  2.79920997
   2.51978003  9.08014863 11.54054974
   0.09239064 10.27787317  7.48192868
   8.82794231  4.91984476  6.70219757
   0.29888379  2.55092551 12.81034165
   1.73209305  1.11726462  2.03663120
   6.87726581  6.35572424  2.77035317
  10.99687678  3.51434218  2.24272757
  -2.28304671 10.91763171 12.28268654
  -1.85905197  3.75355293 11.80664326
  11.15645596  4.12119870  7.17733421
   4.44754461  7.70949300  7.11945488
   4.68315402  0.18301719  7.27094642
   4.72511490  7.92253106 11.37666922
   4.49532131  7.90302226  2.31297640
   3.83692408 -0.00344498  2.85896692
  -4.26087741  7.66947497  7.13468427
   2.41011875  3.82224756 11.93053934
   2.19452531  3.78997117  2.87232466
   9.80528630 -0.06093300 11.57433724
   8.75219719  8.00688454  2.51033106
   2.19001382 11.62847432  7.09458637
   2.42752941  4.09158999  7.15154558
  -4.08105912  8.23417510 12.08551966
   9.18869857  0.81734138  2.05083274
  -0.20482489  3.20605919  1.65939882
   0.27589488 10.82549308 11.69348696
  -2.34527353  6.16338932 11.56303377
   0.17227469  5.03071822  7.39709789
   2.29241006  9.16048401  7.26203971
   4.58125032  2.63676329  7.02656592
   7.10769846  8.54439109 12.60493366
   4.31497385 10.45674476  1.79295877
   2.56925656  1.27275673 12.49357344
   9.25929606  5.59479522  2.72538502
   6.70829685  6.78349102  6.85551697
   6.63616000  0.90209192  2.66795587
  -2.51230745  9.29472504  7.70271453
   2.59590487  6.59792468 11.46748179
   4.27755915  5.16647997  2.81414688
  11.72926801  1.25518100 12.31974716
  -4.82113554 10.49700265  1.98667929
   9.39829553  2.49928092  6.64545095
  11.70856984  3.03595528 14.31984794
  -1.48653440 11.08271450  9.75637083
  -1.46423887  4.81990837  9.63393858
   3.18223879  7.90407238  9.43209484
   5.01779212  1.22519445  5.03782740
   4.72323287  8.59255501 14.19342665
  -3.47072778 11.79523984  0.31196722
  10.29959666  4.06575051  4.86340316
   5.09059369  6.78710008  4.90479546
  -3.43655511  7.72252581  9.46446870
   1.76920129  5.01459268  9.36295505
   3.65485360  3.90443218  4.85457490
  10.39107678 -0.05395391 13.99627672
  -4.83590492  8.70594470 -0.01226036
   8.41835008  0.70102863  4.58926065
   1.84466950 10.50516041  9.28725433
   2.19096004  3.16274264  0.07029553
   8.39696424  6.91729111  4.67603872
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77635

 maximum and minimum number of plane-waves per node :      1944     1936

 maximum number of plane-waves:     77635
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   28
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -28


 real space projection operators:
  total allocation   :      46299.58 KBytes
  max/ min on nodes  :       1734.77       1033.14


 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    56650. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7352. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10182. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 172425 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     771.0000000 magnetization     109.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          410
 Maximum index for augmentation-charges          506 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.5865: real time      0.5885
    SETDIJ:  cpu time      1.7560: real time      1.7602
    TRIAL :  cpu time      3.4457: real time      3.4576
    CORREC:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.7984: real time      5.8170

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) : 0.2336023E+05  (-0.2924691E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -62195.14457395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.07710599
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.01215134
  eigenvalues    EBANDS =       955.30026218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     23360.23236680 eV

  energy without entropy =    23360.24451814  energy(sigma->0) =    23360.23844247


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




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


    TRIAL :  cpu time      2.7541: real time      2.7607
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7560: real time      2.7645

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.1795734E+05  (-0.1652100E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -62195.14457395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.07710599
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.01819875
  eigenvalues    EBANDS =    -17002.03691770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      5402.88913951 eV

  energy without entropy =     5402.90733826  energy(sigma->0) =     5402.89823889


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




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


    TRIAL :  cpu time      3.0282: real time      3.0354
    CORREC:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      3.0303: real time      3.0380

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.5493781E+04  (-0.5052828E+04)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -62195.14457395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.07710599
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000068
  eigenvalues    EBANDS =    -22495.83651208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =       -90.89225680 eV

  energy without entropy =      -90.89225612  energy(sigma->0) =      -90.89225646


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




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


    TRIAL :  cpu time      3.3576: real time      3.3656
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3590: real time      3.3671

 eigenvalue-minimisations  :  3890
 total energy-change (2. order) :-0.1001962E+04  (-0.9865633E+03)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -62195.14457395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.07710599
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -23497.79803962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1092.85378366 eV

  energy without entropy =    -1092.85378366  energy(sigma->0) =    -1092.85378366


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




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


    TRIAL :  cpu time      3.4817: real time      3.4899
    CORREC:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1507: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      3.6336: real time      3.6433

 eigenvalue-minimisations  :  4060
 total energy-change (2. order) :-0.9163274E+02  (-0.9096944E+02)
 number of electron     771.0000018 magnetization       1.0000005
 augmentation part      196.8952305 magnetization       2.4047616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -62195.14457395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4344.07710599
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000006
  eigenvalues    EBANDS =    -23589.43078369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.48652779 eV

  energy without entropy =    -1184.48652773  energy(sigma->0) =    -1184.48652776


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




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


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      1.7505: real time      1.7546
    TRIAL :  cpu time      1.9657: real time      1.9716
    CORREC:  cpu time     12.7448: real time     12.7765
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.0608: real time     17.1041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4093267E+03  (-0.2417165E+02)
 number of electron     771.0000018 magnetization       1.0000005
 augmentation part      196.8863311 magnetization       2.4016446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65285.27456063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.50351570
  PAW double counting   =    105248.17688335  -113532.88813846
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =    -19532.17162697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -775.15982061 eV

  energy without entropy =     -775.15982056  energy(sigma->0) =     -775.15982058


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




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


    POTLOK:  cpu time      0.4517: real time      0.4527
    SETDIJ:  cpu time      1.8320: real time      1.8364
    TRIAL :  cpu time      1.8405: real time      1.8450
    CORREC:  cpu time     12.7482: real time     12.7794
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time     17.0252: real time     17.0672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7766660E+00  (-0.2659787E+02)
 number of electron     771.0000018 magnetization       1.0000004
 augmentation part      196.8675113 magnetization       2.3962801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65284.85950570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.34113698
  PAW double counting   =    105244.98485712  -113530.64772982
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =    -19532.24935159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -775.93648659 eV

  energy without entropy =     -775.93648656  energy(sigma->0) =     -775.93648658


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




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


    POTLOK:  cpu time      0.4554: real time      0.4564
    SETDIJ:  cpu time      1.8934: real time      1.8978
    TRIAL :  cpu time      1.8138: real time      1.8184
    CORREC:  cpu time     12.8434: real time     12.8749
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time     17.1579: real time     17.2000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291302E+01  (-0.2988158E+02)
 number of electron     771.0000018 magnetization       1.0000003
 augmentation part      196.8277056 magnetization       2.3870840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65283.44278633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4657.03038691
  PAW double counting   =    105239.66675839  -113526.75153127
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =    -19533.22472292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -777.22778878 eV

  energy without entropy =     -777.22778877  energy(sigma->0) =     -777.22778878


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




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


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.8385: real time      1.8428
    TRIAL :  cpu time      1.8229: real time      1.8275
    CORREC:  cpu time     12.7716: real time     12.8028
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time     17.0368: real time     17.0785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2121064E+01  (-0.3579983E+02)
 number of electron     771.0000017 magnetization       1.0000002
 augmentation part      196.7436890 magnetization       2.3714579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65279.52893158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4656.43079032
  PAW double counting   =    105230.67300554  -113519.72325121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19536.69457274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -779.34885321 eV

  energy without entropy =     -779.34885321  energy(sigma->0) =     -779.34885321


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




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


    POTLOK:  cpu time      0.4511: real time      0.4521
    SETDIJ:  cpu time      1.8500: real time      1.8544
    TRIAL :  cpu time      1.9697: real time      1.9746
    CORREC:  cpu time     12.7181: real time     12.7493
    CHARGE:  cpu time      0.1607: real time      0.1611
    --------------------------------------------
      LOOP:  cpu time     17.1509: real time     17.1930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3432962E+01  (-0.4661739E+02)
 number of electron     771.0000017 magnetization       1.0000002
 augmentation part      196.5684032 magnetization       2.3453547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65269.69400991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4655.26612236
  PAW double counting   =    105215.36534007  -113506.71729637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19546.49607793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -782.78181532 eV

  energy without entropy =     -782.78181532  energy(sigma->0) =     -782.78181532


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




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


    POTLOK:  cpu time      0.5289: real time      0.5302
    SETDIJ:  cpu time      1.8518: real time      1.8562
    TRIAL :  cpu time      1.8955: real time      1.9003
    CORREC:  cpu time     12.7359: real time     12.7672
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time     17.1645: real time     17.2070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5482787E+01  (-0.6367949E+02)
 number of electron     771.0000016 magnetization       1.0000002
 augmentation part      196.2137454 magnetization       2.3028860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65246.51596252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4653.00244554
  PAW double counting   =    105188.53323575  -113481.51465527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19571.26377248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -788.26460252 eV

  energy without entropy =     -788.26460252  energy(sigma->0) =     -788.26460252


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




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


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.9079: real time      1.9124
    TRIAL :  cpu time      1.8646: real time      1.8693
    CORREC:  cpu time     12.7317: real time     12.7629
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     17.1093: real time     17.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8676818E+01  (-0.7439654E+02)
 number of electron     771.0000014 magnetization       1.0000002
 augmentation part      195.5392384 magnetization       2.2355315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65195.36109739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4648.66189027
  PAW double counting   =    105143.35212305  -113434.64510174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19628.44334083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -796.94142017 eV

  energy without entropy =     -796.94142017  energy(sigma->0) =     -796.94142017


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




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


    POTLOK:  cpu time      0.4676: real time      0.4687
    SETDIJ:  cpu time      1.9212: real time      1.9258
    TRIAL :  cpu time      1.8736: real time      1.8783
    CORREC:  cpu time     12.7041: real time     12.7353
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time     17.1179: real time     17.1603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348383E+02  (-0.6322497E+02)
 number of electron     771.0000013 magnetization       1.0000002
 augmentation part      194.3809977 magnetization       2.1296507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -65091.97203983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4640.65827568
  PAW double counting   =    105075.68735022  -113357.40770132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19746.88523702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -810.42524581 eV

  energy without entropy =     -810.42524581  energy(sigma->0) =     -810.42524581


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




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


    POTLOK:  cpu time      0.4496: real time      0.4507
    SETDIJ:  cpu time      1.9054: real time      1.9099
    TRIAL :  cpu time      1.8113: real time      1.8159
    CORREC:  cpu time     12.7641: real time     12.7953
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time     17.0857: real time     17.1279

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1969617E+02  (-0.4377784E+02)
 number of electron     771.0000010 magnetization       1.0000002
 augmentation part      192.6681212 magnetization       1.9638776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64907.17554162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4626.95103892
  PAW double counting   =    105004.86539547  -113265.50026161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -19958.75614864
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -830.12141101 eV

  energy without entropy =     -830.12141101  energy(sigma->0) =     -830.12141101


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




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


    POTLOK:  cpu time      0.4504: real time      0.4514
    SETDIJ:  cpu time      1.8326: real time      1.8369
    TRIAL :  cpu time      1.8237: real time      1.8283
    CORREC:  cpu time     12.9326: real time     12.9642
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     17.1905: real time     17.2328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2520269E+02  (-0.2421536E+02)
 number of electron     771.0000006 magnetization       1.0000002
 augmentation part      190.4349390 magnetization       1.7286521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64626.89640989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4606.00116516
  PAW double counting   =    105012.14163769  -113245.10019035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -20270.96441087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -855.32410180 eV

  energy without entropy =     -855.32410180  energy(sigma->0) =     -855.32410180


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




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


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8300: real time      1.8343
    TRIAL :  cpu time      1.8200: real time      1.8246
    CORREC:  cpu time     12.7258: real time     12.7570
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time     16.9755: real time     17.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2585531E+02  (-0.8597896E+01)
 number of electron     771.0000002 magnetization       1.0000002
 augmentation part      188.5892310 magnetization       1.3983175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64245.63739976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4577.40264440
  PAW double counting   =    105181.31729284  -113378.76108311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -20684.99497421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -881.17941338 eV

  energy without entropy =     -881.17941338  energy(sigma->0) =     -881.17941338


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8266: real time      1.8309
    TRIAL :  cpu time      1.9061: real time      1.9109
    CORREC:  cpu time      3.2078: real time      3.2157
    CHARGE:  cpu time      0.1819: real time      0.1823
    --------------------------------------------
      LOOP:  cpu time      7.5757: real time      7.5944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940455E+02  (-0.5609776E+01)
 number of electron     771.0000002 magnetization       1.0000002
 augmentation part      187.5412088 magnetization       1.2825942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63910.95427705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4549.36769375
  PAW double counting   =    105496.33235950  -113687.22890994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21017.59493643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -900.58396370 eV

  energy without entropy =     -900.58396370  energy(sigma->0) =     -900.58396370


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




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


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.8309: real time      1.8352
    TRIAL :  cpu time      1.8523: real time      1.8569
    CORREC:  cpu time      3.1530: real time      3.1607
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.4409: real time      7.4593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5609324E+01  (-0.7284179E+01)
 number of electron     771.0000001 magnetization       1.0000002
 augmentation part      186.0373346 magnetization       0.9901133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63714.13676030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4535.75712563
  PAW double counting   =    105504.69674884  -113655.02601189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21246.97849611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -906.19328736 eV

  energy without entropy =     -906.19328736  energy(sigma->0) =     -906.19328736


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




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


    POTLOK:  cpu time      0.4570: real time      0.4580
    SETDIJ:  cpu time      1.8840: real time      1.8885
    TRIAL :  cpu time      1.9045: real time      1.9093
    CORREC:  cpu time      3.2000: real time      3.2079
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5973: real time      7.6160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7319433E+01  (-0.5553711E+01)
 number of electron     770.9999999 magnetization       1.0000001
 augmentation part      185.5044481 magnetization       0.7311958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63432.42482829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4512.86011617
  PAW double counting   =    105618.19478343  -113736.25743290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21545.37946509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -913.51272020 eV

  energy without entropy =     -913.51272020  energy(sigma->0) =     -913.51272020


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




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


    POTLOK:  cpu time      0.4491: real time      0.4502
    SETDIJ:  cpu time      1.8375: real time      1.8419
    TRIAL :  cpu time      1.8545: real time      1.8592
    CORREC:  cpu time      3.1524: real time      3.1601
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.4448: real time      7.4633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5567316E+01  (-0.2370986E+01)
 number of electron     770.9999999 magnetization       1.0000001
 augmentation part      185.5914519 magnetization       0.6355338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63332.14109230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4500.48004018
  PAW double counting   =    105780.08919633  -113917.38178695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21619.62049983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -919.08003610 eV

  energy without entropy =     -919.08003610  energy(sigma->0) =     -919.08003610


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.8296: real time      1.8339
    TRIAL :  cpu time      1.9165: real time      1.9213
    CORREC:  cpu time      3.2517: real time      3.2596
    CHARGE:  cpu time      0.1660: real time      0.1664
    --------------------------------------------
      LOOP:  cpu time      7.6218: real time      7.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2370433E+01  (-0.6631276E+01)
 number of electron     771.0000001 magnetization       1.0000001
 augmentation part      185.9884969 magnetization       0.4128680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63346.14010606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4499.36740074
  PAW double counting   =    105539.75568600  -113685.03229826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21598.89525763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -921.45046874 eV

  energy without entropy =     -921.45046874  energy(sigma->0) =     -921.45046874


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5307: real time      0.5319
    SETDIJ:  cpu time      1.8953: real time      1.8998
    TRIAL :  cpu time      1.8478: real time      1.8525
    CORREC:  cpu time      3.1338: real time      3.1415
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5592: real time      7.5782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6735075E+01  (-0.4781669E+01)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      186.2710031 magnetization       0.2575957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63415.70349841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4500.83693162
  PAW double counting   =    104295.07698234  -112429.25131887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21548.63874738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -928.18554422 eV

  energy without entropy =     -928.18554422  energy(sigma->0) =     -928.18554422


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8614: real time      1.8658
    TRIAL :  cpu time      1.8357: real time      1.8403
    CORREC:  cpu time      3.1865: real time      3.1943
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.4886: real time      7.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4774843E+01  (-0.2737325E+01)
 number of electron     771.0000003 magnetization       1.0000000
 augmentation part      186.4015710 magnetization       0.1619751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63481.08429768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4503.59977340
  PAW double counting   =    103249.80578627  -111367.84391518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21506.93184048
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -932.96038722 eV

  energy without entropy =     -932.96038722  energy(sigma->0) =     -932.96038722


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8957: real time      1.9002
    TRIAL :  cpu time      1.9367: real time      1.9415
    CORREC:  cpu time      3.2230: real time      3.2309
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.6566: real time      7.6755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2737872E+01  (-0.3389991E+01)
 number of electron     771.0000004 magnetization       1.0000000
 augmentation part      186.0901082 magnetization       0.0449142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63550.73680637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4507.02085100
  PAW double counting   =    102447.36937682  -110558.32084631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21450.52494092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -935.69825932 eV

  energy without entropy =     -935.69825932  energy(sigma->0) =     -935.69825932


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4513
    SETDIJ:  cpu time      1.8561: real time      1.8605
    TRIAL :  cpu time      1.9299: real time      1.9347
    CORREC:  cpu time      3.1699: real time      3.1776
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5577: real time      7.5764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3408822E+01  (-0.6398322E+01)
 number of electron     771.0000006 magnetization       1.0000000
 augmentation part      184.7862794 magnetization      -0.1523807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63615.52070265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4510.88335716
  PAW double counting   =    101143.34174998  -109224.67003036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21422.63556203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -939.10708142 eV

  energy without entropy =     -939.10708142  energy(sigma->0) =     -939.10708142


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4536
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.8404: real time      1.8451
    CORREC:  cpu time      3.1724: real time      3.1802
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4679: real time      7.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6462812E+01  (-0.4961951E+01)
 number of electron     771.0000007 magnetization       1.0000000
 augmentation part      183.6133032 magnetization      -0.2886351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63655.75616675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4515.23151100
  PAW double counting   =     98732.17424425  -106729.26634515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21477.44724372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -945.56989391 eV

  energy without entropy =     -945.56989391  energy(sigma->0) =     -945.56989391


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8784: real time      1.8828
    TRIAL :  cpu time      1.8387: real time      1.8434
    CORREC:  cpu time      3.1808: real time      3.1886
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5038: real time      7.5226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4963387E+01  (-0.3835510E+01)
 number of electron     771.0000007 magnetization       1.0000000
 augmentation part      182.7405263 magnetization      -0.3832252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63665.21307862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4517.75868182
  PAW double counting   =     97118.90453024  -105063.63492710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21527.84259358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -950.53328077 eV

  energy without entropy =     -950.53328077  energy(sigma->0) =     -950.53328077


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4616
    SETDIJ:  cpu time      1.8164: real time      1.8207
    TRIAL :  cpu time      1.8491: real time      1.8537
    CORREC:  cpu time      3.1980: real time      3.2058
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4754: real time      7.4940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833198E+01  (-0.5645269E+01)
 number of electron     771.0000006 magnetization       0.9999999
 augmentation part      181.2835308 magnetization      -0.4981072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63680.56506498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4519.75879632
  PAW double counting   =     96000.83285633  -103939.30601787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21524.58115486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -954.36647859 eV

  energy without entropy =     -954.36647859  energy(sigma->0) =     -954.36647859


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4535
    SETDIJ:  cpu time      1.8434: real time      1.8478
    TRIAL :  cpu time      2.0305: real time      2.0355
    CORREC:  cpu time      3.1874: real time      3.1952
    CHARGE:  cpu time      0.1558: real time      0.1562
    --------------------------------------------
      LOOP:  cpu time      7.6705: real time      7.6894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5622032E+01  (-0.5669893E+01)
 number of electron     771.0000004 magnetization       0.9999999
 augmentation part      179.2691985 magnetization      -0.5748810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63686.50714125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4521.42473086
  PAW double counting   =     94409.64099222  -102366.85610584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21507.18509341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -959.98851095 eV

  energy without entropy =     -959.98851095  energy(sigma->0) =     -959.98851095


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.8150: real time      1.8193
    TRIAL :  cpu time      1.8284: real time      1.8330
    CORREC:  cpu time      3.1655: real time      3.1732
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.4366: real time      7.4550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5723645E+01  (-0.4403228E+01)
 number of electron     771.0000004 magnetization       0.9999999
 augmentation part      177.1996090 magnetization      -0.6003112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63636.53542897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4520.47806391
  PAW double counting   =     92783.06879208  -100731.09191099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21571.12577808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -965.71215558 eV

  energy without entropy =     -965.71215558  energy(sigma->0) =     -965.71215558


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8940: real time      1.8985
    TRIAL :  cpu time      1.8366: real time      1.8412
    CORREC:  cpu time      3.1891: real time      3.1969
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5230: real time      7.5417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4435213E+01  (-0.4820263E+01)
 number of electron     771.0000004 magnetization       0.9999999
 augmentation part      174.5250356 magnetization      -0.6031405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63571.40964350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4518.40864392
  PAW double counting   =     91440.79862381   -99344.78497824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21682.65412074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -970.14736828 eV

  energy without entropy =     -970.14736828  energy(sigma->0) =     -970.14736828


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.8680: real time      1.8724
    TRIAL :  cpu time      1.8656: real time      1.8703
    CORREC:  cpu time      3.2996: real time      3.3077
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.6591: real time      7.6781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4659519E+01  (-0.4661412E+01)
 number of electron     771.0000004 magnetization       0.9999999
 augmentation part      171.7096895 magnetization      -0.5825335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63536.14142271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4517.51101876
  PAW double counting   =     89916.71229697   -97745.38119417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21797.00169269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -974.80688737 eV

  energy without entropy =     -974.80688737  energy(sigma->0) =     -974.80688737


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4556
    SETDIJ:  cpu time      1.8973: real time      1.9018
    TRIAL :  cpu time      1.9332: real time      1.9380
    CORREC:  cpu time      3.2327: real time      3.2406
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.6699: real time      7.6888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4465932E+01  (-0.3575351E+01)
 number of electron     771.0000005 magnetization       0.9999999
 augmentation part      169.8201658 magnetization      -0.5553964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63541.25893155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4518.63710037
  PAW double counting   =     88559.02800371   -96303.49374250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21881.67935599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -979.27281950 eV

  energy without entropy =     -979.27281950  energy(sigma->0) =     -979.27281950


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4540
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      1.8316: real time      1.8361
    CORREC:  cpu time      3.1505: real time      3.1582
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.4590: real time      7.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3492717E+01  (-0.2877421E+01)
 number of electron     771.0000006 magnetization       0.9999999
 augmentation part      168.9043101 magnetization      -0.5290935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63574.82142034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4521.31912081
  PAW double counting   =     87684.81502325   -95370.91562146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21912.65674524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -982.76553652 eV

  energy without entropy =     -982.76553652  energy(sigma->0) =     -982.76553652


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8103: real time      1.8146
    TRIAL :  cpu time      1.8560: real time      1.8607
    CORREC:  cpu time      3.3237: real time      3.3318
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.5999: real time      7.6187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2857035E+01  (-0.2421608E+01)
 number of electron     771.0000007 magnetization       0.9999999
 augmentation part      168.6270077 magnetization      -0.5038473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63634.74788245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4525.34758954
  PAW double counting   =     87080.28536814   -94740.09696739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21885.90478579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -985.62257147 eV

  energy without entropy =     -985.62257147  energy(sigma->0) =     -985.62257147


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8280: real time      1.8323
    TRIAL :  cpu time      1.8394: real time      1.8440
    CORREC:  cpu time      3.1678: real time      3.1755
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4422: real time      7.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2426311E+01  (-0.2184661E+01)
 number of electron     771.0000008 magnetization       0.9999999
 augmentation part      168.6423874 magnetization      -0.4776226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63714.71001926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4530.16802173
  PAW double counting   =     86615.00718038   -94271.76895837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21816.23921300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -988.04888205 eV

  energy without entropy =     -988.04888205  energy(sigma->0) =     -988.04888205


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4572
    SETDIJ:  cpu time      1.8673: real time      1.8717
    TRIAL :  cpu time      1.9053: real time      1.9101
    CORREC:  cpu time      3.2070: real time      3.2149
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      7.6017: real time      7.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2198548E+01  (-0.1667538E+01)
 number of electron     771.0000008 magnetization       0.9999999
 augmentation part      168.5756693 magnetization      -0.4579376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63806.48633296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4535.26504141
  PAW double counting   =     86219.21996508   -93883.15272166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21724.58748865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -990.24743031 eV

  energy without entropy =     -990.24743031  energy(sigma->0) =     -990.24743031


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8873: real time      1.8918
    TRIAL :  cpu time      1.8233: real time      1.8279
    CORREC:  cpu time      3.1946: real time      3.2024
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5126: real time      7.5839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1683237E+01  (-0.1454938E+01)
 number of electron     771.0000009 magnetization       0.9999999
 augmentation part      168.1957569 magnetization      -0.4414483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63872.69090238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4538.69724579
  PAW double counting   =     85935.71838775   -93599.31867787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21663.83082713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -991.93066737 eV

  energy without entropy =     -991.93066737  energy(sigma->0) =     -991.93066737


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.8740: real time      1.8784
    TRIAL :  cpu time      1.8434: real time      1.8480
    CORREC:  cpu time      3.1936: real time      3.2015
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.5335: real time      7.5525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479622E+01  (-0.1316782E+01)
 number of electron     771.0000009 magnetization       0.9999999
 augmentation part      167.5273336 magnetization      -0.4204312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63906.09409740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18527091
  PAW double counting   =     85710.78754766   -93356.77546007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21651.00765707
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -993.41028950 eV

  energy without entropy =     -993.41028950  energy(sigma->0) =     -993.41028950


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.9121: real time      1.9166
    TRIAL :  cpu time      1.8462: real time      1.8508
    CORREC:  cpu time      3.1873: real time      3.1951
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5594: real time      7.5779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333906E+01  (-0.1328710E+01)
 number of electron     771.0000010 magnetization       0.9999999
 augmentation part      166.6501153 magnetization      -0.3848173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63908.71248460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.89775053
  PAW double counting   =     85549.59791962   -93164.15233743
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21680.86915058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -994.74419600 eV

  energy without entropy =     -994.74419600  energy(sigma->0) =     -994.74419600


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4560
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.8651: real time      1.8698
    CORREC:  cpu time      3.1877: real time      3.1955
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5186: real time      7.5374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1343972E+01  (-0.1157611E+01)
 number of electron     771.0000010 magnetization       0.9999999
 augmentation part      165.9337125 magnetization      -0.3407923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63890.61264749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4538.28562227
  PAW double counting   =     85451.29385941   -93027.24667037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21737.30243829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -996.08816799 eV

  energy without entropy =     -996.08816799  energy(sigma->0) =     -996.08816799


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8533: real time      1.8577
    TRIAL :  cpu time      1.8277: real time      1.8323
    CORREC:  cpu time      3.2178: real time      3.2257
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5081: real time      7.5264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168494E+01  (-0.1091018E+01)
 number of electron     771.0000010 magnetization       1.0000000
 augmentation part      165.4564006 magnetization      -0.2945428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63867.08001105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.28142337
  PAW double counting   =     85419.05378386   -92967.62345911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.38250599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -997.25666245 eV

  energy without entropy =     -997.25666245  energy(sigma->0) =     -997.25666245


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8812: real time      1.8857
    TRIAL :  cpu time      1.8642: real time      1.8689
    CORREC:  cpu time      3.1925: real time      3.2003
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5433: real time      7.5620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102469E+01  (-0.9939727E+00)
 number of electron     771.0000010 magnetization       1.0000000
 augmentation part      165.2398636 magnetization      -0.2578843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63841.93586699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4534.30490453
  PAW double counting   =     85395.87307222   -92929.16732102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21826.92802695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -998.35913174 eV

  energy without entropy =     -998.35913174  energy(sigma->0) =     -998.35913174


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8447: real time      1.8490
    TRIAL :  cpu time      1.9050: real time      1.9099
    CORREC:  cpu time      3.1740: real time      3.1818
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5346: real time      7.5532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1004965E+01  (-0.1021797E+01)
 number of electron     771.0000010 magnetization       1.0000000
 augmentation part      165.2065270 magnetization      -0.2315547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63821.23099437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.93211809
  PAW double counting   =     85337.21535297   -92864.45790987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.31677049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -999.36409720 eV

  energy without entropy =     -999.36409720  energy(sigma->0) =     -999.36409720


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4573
    SETDIJ:  cpu time      1.8553: real time      1.8598
    TRIAL :  cpu time      2.0146: real time      2.0197
    CORREC:  cpu time      3.3038: real time      3.3119
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.7819: real time      7.8012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1034282E+01  (-0.9736916E+00)
 number of electron     771.0000010 magnetization       1.0000000
 augmentation part      165.2333730 magnetization      -0.2153983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63818.13154963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.81586131
  PAW double counting   =     85221.29705480   -92747.73419719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.13965477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.39837901 eV

  energy without entropy =    -1000.39837901  energy(sigma->0) =    -1000.39837901


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4560
    SETDIJ:  cpu time      1.8744: real time      1.8789
    TRIAL :  cpu time      1.9145: real time      1.9193
    CORREC:  cpu time      3.2093: real time      3.2171
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6045: real time      7.6236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9834800E+00  (-0.8637054E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.1563030 magnetization      -0.2049145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63842.40513261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4534.36337380
  PAW double counting   =     85068.00813073   -92593.01796935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21837.82436804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.38185900 eV

  energy without entropy =    -1001.38185900  energy(sigma->0) =    -1001.38185900


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8437: real time      1.8481
    TRIAL :  cpu time      1.8726: real time      1.8773
    CORREC:  cpu time      3.2756: real time      3.2837
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5994: real time      7.6184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8746549E+00  (-0.5703263E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0350823 magnetization      -0.2045895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63882.67612474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.00099159
  PAW double counting   =     84891.38777876   -92405.05966709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21812.40359893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.25651394 eV

  energy without entropy =    -1002.25651394  energy(sigma->0) =    -1002.25651394


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4602: real time      0.4613
    SETDIJ:  cpu time      1.8353: real time      1.8397
    TRIAL :  cpu time      1.9221: real time      1.9269
    CORREC:  cpu time      3.2392: real time      3.2472
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6087: real time      7.6274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5727489E+00  (-0.6708248E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.8270166 magnetization      -0.2048373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63886.33294062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.39810436
  PAW double counting   =     84852.89005034   -92356.37171681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21819.90686660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.82926285 eV

  energy without entropy =    -1002.82926285  energy(sigma->0) =    -1002.82926285


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.8531: real time      1.8575
    TRIAL :  cpu time      1.8628: real time      1.8675
    CORREC:  cpu time      3.1733: real time      3.1811
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.4962: real time      7.5147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6799594E+00  (-0.5686658E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.7296331 magnetization      -0.2065370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63905.01241172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4538.71133150
  PAW double counting   =     84777.25001124   -92263.21321801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21820.73904175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.50922227 eV

  energy without entropy =    -1003.50922227  energy(sigma->0) =    -1003.50922227


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8468: real time      1.8512
    TRIAL :  cpu time      1.8255: real time      1.8300
    CORREC:  cpu time      3.1617: real time      3.1694
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.4517: real time      7.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5763966E+00  (-0.4985496E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.7307019 magnetization      -0.2129654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63937.05641507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.62326759
  PAW double counting   =     84706.71512199   -92182.57998067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.28171922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.08561892 eV

  energy without entropy =    -1004.08561892  energy(sigma->0) =    -1004.08561892


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4558
    SETDIJ:  cpu time      1.8394: real time      1.8438
    TRIAL :  cpu time      1.9357: real time      1.9405
    CORREC:  cpu time      3.2038: real time      3.2117
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5853: real time      7.6042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5048559E+00  (-0.3186547E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.8082016 magnetization      -0.2221711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63958.95026276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.08979034
  PAW double counting   =     84634.46156824   -92105.30948179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.37619528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.59047478 eV

  energy without entropy =    -1004.59047478  energy(sigma->0) =    -1004.59047478


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8557: real time      1.8601
    TRIAL :  cpu time      1.8851: real time      1.8898
    CORREC:  cpu time      3.2615: real time      3.2694
    CHARGE:  cpu time      0.1880: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time      7.6468: real time      7.6654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3199931E+00  (-0.2704205E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.9734655 magnetization      -0.2357098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63962.77393360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.51289767
  PAW double counting   =     84590.07802846   -92062.12105113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.10051579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.91046792 eV

  energy without entropy =    -1004.91046792  energy(sigma->0) =    -1004.91046792


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4771
    SETDIJ:  cpu time      1.8295: real time      1.8338
    TRIAL :  cpu time      1.9020: real time      1.9067
    CORREC:  cpu time      3.2978: real time      3.3059
    CHARGE:  cpu time      0.1852: real time      0.1856
    --------------------------------------------
      LOOP:  cpu time      7.6920: real time      7.7107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2689968E+00  (-0.2373740E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.1266470 magnetization      -0.2525141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63961.74545880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.47775094
  PAW double counting   =     84573.00963037   -92053.81567622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.59981743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.17946467 eV

  energy without entropy =    -1005.17946467  energy(sigma->0) =    -1005.17946467


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4677
    SETDIJ:  cpu time      1.8440: real time      1.8484
    TRIAL :  cpu time      1.8222: real time      1.8268
    CORREC:  cpu time      3.1870: real time      3.1948
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4718: real time      7.4904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2345364E+00  (-0.1882230E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.1543825 magnetization      -0.2634416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63955.55624834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.05007577
  PAW double counting   =     84575.10365032   -92065.45748417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.04810109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.41400105 eV

  energy without entropy =    -1005.41400105  energy(sigma->0) =    -1005.41400105


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4921: real time      0.4932
    SETDIJ:  cpu time      1.8986: real time      1.9031
    TRIAL :  cpu time      1.8799: real time      1.8846
    CORREC:  cpu time      3.1874: real time      3.1952
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.6098: real time      7.6287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1867876E+00  (-0.1563828E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0923180 magnetization      -0.2605236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63940.53097212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.25776878
  PAW double counting   =     84573.93190566   -92065.46003155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.29356583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.60078860 eV

  energy without entropy =    -1005.60078860  energy(sigma->0) =    -1005.60078860


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4650
    SETDIJ:  cpu time      1.8477: real time      1.8521
    TRIAL :  cpu time      1.8719: real time      1.8766
    CORREC:  cpu time      3.2547: real time      3.2626
    CHARGE:  cpu time      0.1675: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.6069: real time      7.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556790E+00  (-0.1431721E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0132773 magnetization      -0.2385025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63927.94449804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65265929
  PAW double counting   =     84566.40564388   -92052.80634047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21801.55803875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75646764 eV

  energy without entropy =    -1005.75646764  energy(sigma->0) =    -1005.75646764


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4839
    SETDIJ:  cpu time      1.8225: real time      1.8268
    TRIAL :  cpu time      1.8274: real time      1.8320
    CORREC:  cpu time      3.2369: real time      3.2448
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5221: real time      7.5405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1431628E+00  (-0.1225042E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.9392393 magnetization      -0.1963839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63928.30822095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70373885
  PAW double counting   =     84556.16543213   -92035.90118315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21808.05350379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.89963044 eV

  energy without entropy =    -1005.89963044  energy(sigma->0) =    -1005.89963044


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      1.8215: real time      1.8258
    TRIAL :  cpu time      1.8250: real time      1.8296
    CORREC:  cpu time      3.1741: real time      3.1819
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      7.4563: real time      7.4748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230651E+00  (-0.1047097E+00)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.9065297 magnetization      -0.1450349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63934.98742905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.17565982
  PAW double counting   =     84535.15776388   -92006.98732733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21809.87546936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.02269557 eV

  energy without entropy =    -1006.02269557  energy(sigma->0) =    -1006.02269557


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5045: real time      0.5057
    SETDIJ:  cpu time      1.8315: real time      1.8359
    TRIAL :  cpu time      1.8606: real time      1.8652
    CORREC:  cpu time      3.1661: real time      3.1739
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.5161: real time      7.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053301E+00  (-0.9670561E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.9621360 magnetization      -0.0988476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63945.14291767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.89279019
  PAW double counting   =     84508.44340991   -91973.70956438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21807.10585017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.12802565 eV

  energy without entropy =    -1006.12802565  energy(sigma->0) =    -1006.12802565


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4697
    SETDIJ:  cpu time      1.8184: real time      1.8227
    TRIAL :  cpu time      1.8543: real time      1.8589
    CORREC:  cpu time      3.1664: real time      3.1741
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4599: real time      7.4785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9678445E-01  (-0.9090694E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0460516 magnetization      -0.0668276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63964.55803916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.97767272
  PAW double counting   =     84494.38605929   -91959.07535384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.44925559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.22481011 eV

  energy without entropy =    -1006.22481011  energy(sigma->0) =    -1006.22481011


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8914: real time      1.8959
    TRIAL :  cpu time      1.8324: real time      1.8370
    CORREC:  cpu time      3.2309: real time      3.2389
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5741: real time      7.5929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9066518E-01  (-0.7631123E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0893149 magnetization      -0.0528114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63981.53080159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.85209312
  PAW double counting   =     84494.51591858   -91961.07776785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.56902402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.31547529 eV

  energy without entropy =    -1006.31547529  energy(sigma->0) =    -1006.31547529


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.8869: real time      1.8914
    TRIAL :  cpu time      1.8304: real time      1.8350
    CORREC:  cpu time      3.2067: real time      3.2145
    CHARGE:  cpu time      0.1588: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5479: real time      7.5666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7587611E-01  (-0.5727704E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0930327 magnetization      -0.0533058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63987.29245867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.08689070
  PAW double counting   =     84507.38867130   -91974.60314905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21765.46541213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.39135139 eV

  energy without entropy =    -1006.39135139  energy(sigma->0) =    -1006.39135139


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8683: real time      1.8727
    TRIAL :  cpu time      1.8456: real time      1.8502
    CORREC:  cpu time      3.2412: real time      3.2492
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5676: real time      7.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5689823E-01  (-0.5192435E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      165.0330638 magnetization      -0.0553759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63988.07460800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.93540512
  PAW double counting   =     84535.60939411   -92003.41121175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21764.00133557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.44824962 eV

  energy without entropy =    -1006.44824962  energy(sigma->0) =    -1006.44824962


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4733
    SETDIJ:  cpu time      1.8677: real time      1.8723
    TRIAL :  cpu time      1.9384: real time      1.9432
    CORREC:  cpu time      3.1853: real time      3.1931
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6159: real time      7.6347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5187293E-01  (-0.4345872E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.9444651 magnetization      -0.0495958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63981.09881494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.39544002
  PAW double counting   =     84564.75340137   -92029.73727185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.30698362
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.50012255 eV

  energy without entropy =    -1006.50012255  energy(sigma->0) =    -1006.50012255


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.8209: real time      1.8252
    TRIAL :  cpu time      1.8380: real time      1.8426
    CORREC:  cpu time      3.1846: real time      3.1924
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4701: real time      7.4886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4346357E-01  (-0.3298810E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.8869191 magnetization      -0.0350928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63973.02514393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.88298530
  PAW double counting   =     84582.45758977   -92042.41703350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.93609022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.54358611 eV

  energy without entropy =    -1006.54358611  energy(sigma->0) =    -1006.54358611


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8386: real time      1.8430
    TRIAL :  cpu time      1.8241: real time      1.8287
    CORREC:  cpu time      3.1877: real time      3.1956
    CHARGE:  cpu time      0.1588: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.4691: real time      7.4876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305799E-01  (-0.2173164E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.8530830 magnetization      -0.0147260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63972.33439944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.80121806
  PAW double counting   =     84588.81335987   -92045.21755541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21790.13337365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.57664411 eV

  energy without entropy =    -1006.57664411  energy(sigma->0) =    -1006.57664411


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4981: real time      0.4998
    SETDIJ:  cpu time      1.8871: real time      1.8915
    TRIAL :  cpu time      1.9011: real time      1.9058
    CORREC:  cpu time      3.1699: real time      3.1777
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.6213: real time      7.6408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2185197E-01  (-0.1963224E-01)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.8461692 magnetization       0.0113996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63973.70543246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.93451088
  PAW double counting   =     84579.58470327   -92032.82009487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21792.08628937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.59849607 eV

  energy without entropy =    -1006.59849607  energy(sigma->0) =    -1006.59849607


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8172: real time      1.8215
    TRIAL :  cpu time      1.8284: real time      1.8330
    CORREC:  cpu time      3.1565: real time      3.1643
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.4210: real time      7.4394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1980830E-01  (-0.1696758E-01)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.8521740 magnetization       0.0386969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63979.53842869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30377234
  PAW double counting   =     84566.68057267   -92018.28046469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.27786246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61830438 eV

  energy without entropy =    -1006.61830438  energy(sigma->0) =    -1006.61830438


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      0.5007: real time      0.5019
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      1.8323: real time      1.8369
    CORREC:  cpu time      3.2644: real time      3.2724
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.6192: real time      7.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1691397E-01  (-0.1414455E-01)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.8418289 magnetization       0.0647604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63986.16850076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67495969
  PAW double counting   =     84558.66038193   -92010.02278290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.27338277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63521835 eV

  energy without entropy =    -1006.63521835  energy(sigma->0) =    -1006.63521835


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8325: real time      1.8369
    TRIAL :  cpu time      1.8409: real time      1.8455
    CORREC:  cpu time      3.1674: real time      3.1751
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4554: real time      7.4742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405130E-01  (-0.1136971E-01)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.8289005 magnetization       0.0853358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63988.00772199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.78015774
  PAW double counting   =     84556.95507360   -92007.75506233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.11582313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64926965 eV

  energy without entropy =    -1006.64926965  energy(sigma->0) =    -1006.64926965


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8269: real time      1.8312
    TRIAL :  cpu time      1.8645: real time      1.8692
    CORREC:  cpu time      3.2028: real time      3.2106
    CHARGE:  cpu time      0.1637: real time      0.1641
    --------------------------------------------
      LOOP:  cpu time      7.5183: real time      7.5366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122922E-01  (-0.9423156E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.7867707 magnetization       0.1001177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63989.47728823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79308006
  PAW double counting   =     84566.50817207   -92017.86884544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.10972381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66049887 eV

  energy without entropy =    -1006.66049887  energy(sigma->0) =    -1006.66049887


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4747: real time      0.4759
    SETDIJ:  cpu time      1.8168: real time      1.8211
    TRIAL :  cpu time      1.8881: real time      1.8928
    CORREC:  cpu time      3.1828: real time      3.1906
    CHARGE:  cpu time      0.1771: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      7.5404: real time      7.5592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9390749E-02  (-0.7581625E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.7511843 magnetization       0.1065075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63986.21115271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61764528
  PAW double counting   =     84573.98849967   -92024.03623034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.52275798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.66988962 eV

  energy without entropy =    -1006.66988962  energy(sigma->0) =    -1006.66988962


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4853
    SETDIJ:  cpu time      1.8402: real time      1.8446
    TRIAL :  cpu time      1.8361: real time      1.8408
    CORREC:  cpu time      3.2022: real time      3.2100
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5152: real time      7.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7629917E-02  (-0.6256447E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.7090924 magnetization       0.1074276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63986.20746781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62318751
  PAW double counting   =     84579.55332000   -92028.66355828
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.47710742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.67751954 eV

  energy without entropy =    -1006.67751954  energy(sigma->0) =    -1006.67751954


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.8411: real time      1.8454
    TRIAL :  cpu time      1.8406: real time      1.8452
    CORREC:  cpu time      3.2030: real time      3.2109
    CHARGE:  cpu time      0.1632: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.5099: real time      7.5287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6446609E-02  (-0.5732803E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.6744867 magnetization       0.1057407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63986.43082529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.72100954
  PAW double counting   =     84575.69243049   -92022.61290076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.54778660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.68396615 eV

  energy without entropy =    -1006.68396615  energy(sigma->0) =    -1006.68396615


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4699: real time      0.4710
    SETDIJ:  cpu time      1.8640: real time      1.8685
    TRIAL :  cpu time      1.8651: real time      1.8698
    CORREC:  cpu time      3.1843: real time      3.1921
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.5527: real time      7.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5980590E-02  (-0.4416159E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.6485905 magnetization       0.1045903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63989.31391292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97069146
  PAW double counting   =     84568.44143096   -92013.33907510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.94318760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.68994674 eV

  energy without entropy =    -1006.68994674  energy(sigma->0) =    -1006.68994674


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8575: real time      1.8619
    TRIAL :  cpu time      1.8464: real time      1.8510
    CORREC:  cpu time      3.2175: real time      3.2253
    CHARGE:  cpu time      0.1936: real time      0.1941
    --------------------------------------------
      LOOP:  cpu time      7.5774: real time      7.5960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4627992E-02  (-0.3646752E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.6245204 magnetization       0.1047334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63992.33960110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.19752720
  PAW double counting   =     84563.17369037   -92006.59291323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.62738444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.69457473 eV

  energy without entropy =    -1006.69457473  energy(sigma->0) =    -1006.69457473


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      0.5246: real time      0.5258
    SETDIJ:  cpu time      1.8305: real time      1.8349
    TRIAL :  cpu time      1.8460: real time      1.8506
    CORREC:  cpu time      3.2450: real time      3.2530
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5990: real time      7.6177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3851828E-02  (-0.3378845E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.6043976 magnetization       0.1058240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63994.11818659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31860253
  PAW double counting   =     84562.63826873   -92005.02753902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.00367868
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.69842656 eV

  energy without entropy =    -1006.69842656  energy(sigma->0) =    -1006.69842656


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8173: real time      1.8216
    TRIAL :  cpu time      1.8452: real time      1.8498
    CORREC:  cpu time      3.1744: real time      3.1822
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.4542: real time      7.4727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3587033E-02  (-0.1646524E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5957251 magnetization       0.1066874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63995.84352288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38593733
  PAW double counting   =     84568.10726032   -92010.34719721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.49859761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70201359 eV

  energy without entropy =    -1006.70201359  energy(sigma->0) =    -1006.70201359


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8785: real time      1.8829
    TRIAL :  cpu time      1.8644: real time      1.8690
    CORREC:  cpu time      3.2108: real time      3.2186
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.5939: real time      7.6125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644708E-02  (-0.9724089E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5975477 magnetization       0.1074392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63994.03316008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30597767
  PAW double counting   =     84567.60669651   -92009.36631953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.71095932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70365830 eV

  energy without entropy =    -1006.70365830  energy(sigma->0) =    -1006.70365830


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4609
    SETDIJ:  cpu time      1.8653: real time      1.8697
    TRIAL :  cpu time      1.8326: real time      1.8372
    CORREC:  cpu time      3.1914: real time      3.1992
    CHARGE:  cpu time      0.1581: real time      0.1585
    --------------------------------------------
      LOOP:  cpu time      7.5082: real time      7.5268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9706058E-03  (-0.1804270E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5836991 magnetization       0.1106469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63994.71405955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31821017
  PAW double counting   =     84570.27445678   -92012.62080825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.45653452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70462890 eV

  energy without entropy =    -1006.70462890  energy(sigma->0) =    -1006.70462890


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4614: real time      0.4625
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      1.8398: real time      1.8444
    CORREC:  cpu time      3.2371: real time      3.2451
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5442: real time      7.5628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1976647E-02  (-0.2275565E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5647309 magnetization       0.1134464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63993.12599655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23489029
  PAW double counting   =     84571.91283718   -92014.17487207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04757087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70660555 eV

  energy without entropy =    -1006.70660555  energy(sigma->0) =    -1006.70660555


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      1.8536: real time      1.8580
    TRIAL :  cpu time      1.8471: real time      1.8516
    CORREC:  cpu time      3.1971: real time      3.2049
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.5192: real time      7.5378

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2509101E-02  (-0.1545950E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5588851 magnetization       0.1124200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63992.22742337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20253884
  PAW double counting   =     84571.15804455   -92013.03762316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.29875797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70911465 eV

  energy without entropy =    -1006.70911465  energy(sigma->0) =    -1006.70911465


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8329: real time      1.8372
    TRIAL :  cpu time      1.8430: real time      1.8477
    CORREC:  cpu time      3.1910: real time      3.1988
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.4915: real time      7.5102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563365E-02  (-0.1768447E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5354875 magnetization       0.1083306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63994.34574942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30451814
  PAW double counting   =     84570.99333600   -92013.14800922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.00887998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71067802 eV

  energy without entropy =    -1006.71067802  energy(sigma->0) =    -1006.71067802


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8393: real time      1.8436
    TRIAL :  cpu time      1.8350: real time      1.8396
    CORREC:  cpu time      3.2074: real time      3.2152
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.5077: real time      7.5265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829325E-02  (-0.1875322E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.5113061 magnetization       0.0997988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63994.73499472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36156626
  PAW double counting   =     84566.34371453   -92007.39527545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.78162443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71250734 eV

  energy without entropy =    -1006.71250734  energy(sigma->0) =    -1006.71250734


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      0.5076: real time      0.5088
    SETDIJ:  cpu time      1.8701: real time      1.8745
    TRIAL :  cpu time      1.8368: real time      1.8414
    CORREC:  cpu time      3.3531: real time      3.3613
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.7194: real time      7.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2067917E-02  (-0.1399143E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4946059 magnetization       0.0921002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63996.31794250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46142514
  PAW double counting   =     84563.72160266   -92003.85596905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.21779797
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71457526 eV

  energy without entropy =    -1006.71457526  energy(sigma->0) =    -1006.71457526


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4870: real time      0.4881
    SETDIJ:  cpu time      1.8452: real time      1.8496
    TRIAL :  cpu time      1.8381: real time      1.8428
    CORREC:  cpu time      3.1766: real time      3.1844
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4985: real time      7.5173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1466718E-02  (-0.1265419E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4667791 magnetization       0.0853587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63997.82795103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52660213
  PAW double counting   =     84565.40783630   -92005.24707731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.06955853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71604198 eV

  energy without entropy =    -1006.71604198  energy(sigma->0) =    -1006.71604198


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8224: real time      1.8267
    TRIAL :  cpu time      1.8783: real time      1.8831
    CORREC:  cpu time      3.2801: real time      3.2881
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.5936: real time      7.6127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266047E-02  (-0.1335636E-02)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4412727 magnetization       0.0783565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63996.68378979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47687689
  PAW double counting   =     84566.43542772   -92005.17285375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.26707557
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71730802 eV

  energy without entropy =    -1006.71730802  energy(sigma->0) =    -1006.71730802


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8635: real time      1.8680
    TRIAL :  cpu time      1.8302: real time      1.8348
    CORREC:  cpu time      3.2634: real time      3.2714
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5723: real time      7.5909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1461759E-02  (-0.5637236E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4434218 magnetization       0.0790267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63996.57191607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.45950910
  PAW double counting   =     84570.37258201   -92008.53410770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.93894359
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71876978 eV

  energy without entropy =    -1006.71876978  energy(sigma->0) =    -1006.71876978


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8141: real time      1.8184
    TRIAL :  cpu time      1.8428: real time      1.8475
    CORREC:  cpu time      3.1848: real time      3.1926
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4550: real time      7.4737

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5664751E-03  (-0.4544883E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4399770 magnetization       0.0803703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63997.20020365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49436549
  PAW double counting   =     84570.17569835   -92008.52600218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.15730073
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71933626 eV

  energy without entropy =    -1006.71933626  energy(sigma->0) =    -1006.71933626


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4633
    SETDIJ:  cpu time      1.8935: real time      1.8980
    TRIAL :  cpu time      1.8349: real time      1.8395
    CORREC:  cpu time      3.2068: real time      3.2147
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5496: real time      7.5685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4739050E-03  (-0.5717739E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4408711 magnetization       0.0812073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63996.85099008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49800316
  PAW double counting   =     84568.49556745   -92006.59590158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.76059559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71981016 eV

  energy without entropy =    -1006.71981016  energy(sigma->0) =    -1006.71981016


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8594: real time      1.8638
    TRIAL :  cpu time      1.8526: real time      1.8573
    CORREC:  cpu time      3.1996: real time      3.2075
    CHARGE:  cpu time      0.1527: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5274: real time      7.5458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5947776E-03  (-0.7323087E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4323299 magnetization       0.0808336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63997.97610232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56051094
  PAW double counting   =     84568.51460399   -92006.88920392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.42432010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72040494 eV

  energy without entropy =    -1006.72040494  energy(sigma->0) =    -1006.72040494


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4636: real time      0.4647
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8352: real time      1.8398
    CORREC:  cpu time      3.2551: real time      3.2631
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.5891: real time      7.6080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8154451E-03  (-0.5679521E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4230823 magnetization       0.0778291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.04069365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58029006
  PAW double counting   =     84568.18949006   -92006.29579773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.64861560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72122039 eV

  energy without entropy =    -1006.72122039  energy(sigma->0) =    -1006.72122039


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4760
    SETDIJ:  cpu time      1.9065: real time      1.9110
    TRIAL :  cpu time      1.8975: real time      1.9022
    CORREC:  cpu time      3.2094: real time      3.2172
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6401: real time      7.6592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6211559E-03  (-0.2084240E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4201110 magnetization       0.0762210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.30216295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59231649
  PAW double counting   =     84569.52489982   -92007.41170129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.61930008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72184154 eV

  energy without entropy =    -1006.72184154  energy(sigma->0) =    -1006.72184154


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.8306: real time      1.8350
    TRIAL :  cpu time      1.8423: real time      1.8469
    CORREC:  cpu time      3.1795: real time      3.1873
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4659: real time      7.4847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2065347E-03  (-0.2334536E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4136624 magnetization       0.0727496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.27736754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58808283
  PAW double counting   =     84569.94813681   -92007.71427289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.76073375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72204808 eV

  energy without entropy =    -1006.72204808  energy(sigma->0) =    -1006.72204808


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8690: real time      1.8735
    TRIAL :  cpu time      1.8805: real time      1.8853
    CORREC:  cpu time      3.1853: real time      3.1932
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5497: real time      7.5687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2552960E-03  (-0.2545271E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4061038 magnetization       0.0691061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.28541300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58307154
  PAW double counting   =     84570.77965762   -92008.29507469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.99865132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72230337 eV

  energy without entropy =    -1006.72230337  energy(sigma->0) =    -1006.72230337


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.8845: real time      1.8890
    TRIAL :  cpu time      1.8352: real time      1.8397
    CORREC:  cpu time      3.1982: real time      3.2062
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5320: real time      7.5506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2702446E-03  (-0.1116329E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4055410 magnetization       0.0692032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.31212283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58193035
  PAW double counting   =     84571.37259413   -92008.59885372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.26022802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72257362 eV

  energy without entropy =    -1006.72257362  energy(sigma->0) =    -1006.72257362


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4633
    SETDIJ:  cpu time      1.8191: real time      1.8235
    TRIAL :  cpu time      1.8310: real time      1.8355
    CORREC:  cpu time      3.2014: real time      3.2092
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.4661: real time      7.4847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072888E-03  (-0.1658836E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4027995 magnetization       0.0692364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.38847255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58825960
  PAW double counting   =     84571.14788454   -92008.37666528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.18779368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72268091 eV

  energy without entropy =    -1006.72268091  energy(sigma->0) =    -1006.72268091


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.8111: real time      1.8154
    TRIAL :  cpu time      1.8418: real time      1.8465
    CORREC:  cpu time      3.2149: real time      3.2228
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4828: real time      7.5015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1975437E-03  (-0.9799907E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.4016508 magnetization       0.0687173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.47740692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60048420
  PAW double counting   =     84570.50793699   -92007.67515345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.17284573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72287845 eV

  energy without entropy =    -1006.72287845  energy(sigma->0) =    -1006.72287845


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4988: real time      0.5000
    SETDIJ:  cpu time      1.8250: real time      1.8294
    TRIAL :  cpu time      1.8588: real time      1.8634
    CORREC:  cpu time      3.8325: real time      3.8419
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      8.1665: real time      8.1868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9476900E-04  (-0.1282661E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3969978 magnetization       0.0675527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.59578200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60518751
  PAW double counting   =     84570.74275620   -92007.90650116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.06274025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72297322 eV

  energy without entropy =    -1006.72297322  energy(sigma->0) =    -1006.72297322


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.8836: real time      1.8880
    TRIAL :  cpu time      1.8440: real time      1.8487
    CORREC:  cpu time      3.2199: real time      3.2277
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5682: real time      7.5870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413885E-03  (-0.8879467E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3970492 magnetization       0.0671502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.48271990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60206876
  PAW double counting   =     84570.77845718   -92007.76461779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.35040933
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72311461 eV

  energy without entropy =    -1006.72311461  energy(sigma->0) =    -1006.72311461


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8226: real time      1.8269
    TRIAL :  cpu time      1.8872: real time      1.8919
    CORREC:  cpu time      3.1933: real time      3.2011
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5170: real time      7.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8320401E-04  (-0.1164333E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3927496 magnetization       0.0662588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.79436449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61502211
  PAW double counting   =     84571.10207022   -92008.16691884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.97311328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72319781 eV

  energy without entropy =    -1006.72319781  energy(sigma->0) =    -1006.72319781


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8192: real time      1.8235
    TRIAL :  cpu time      1.8347: real time      1.8393
    CORREC:  cpu time      3.1594: real time      3.1672
    CHARGE:  cpu time      0.1570: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.4333: real time      7.4516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170960E-03  (-0.9676415E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3924341 magnetization       0.0657297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.62010656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61142285
  PAW double counting   =     84570.82276481   -92007.69331871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.33818376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72331491 eV

  energy without entropy =    -1006.72331491  energy(sigma->0) =    -1006.72331491


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4858
    SETDIJ:  cpu time      1.9232: real time      1.9278
    TRIAL :  cpu time      1.9029: real time      1.9077
    CORREC:  cpu time      3.1896: real time      3.1974
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6530: real time      7.6718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9231055E-04  (-0.1097759E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3878476 magnetization       0.0647839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.90618006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62331186
  PAW double counting   =     84571.15086194   -92008.08190650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.00360092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72340722 eV

  energy without entropy =    -1006.72340722  energy(sigma->0) =    -1006.72340722


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.8322: real time      1.8368
    CORREC:  cpu time      3.1898: real time      3.1976
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5172: real time      7.5359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114872E-03  (-0.9164026E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3879380 magnetization       0.0643371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.69274810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61773703
  PAW double counting   =     84570.89017131   -92007.61096103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.42182438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72351870 eV

  energy without entropy =    -1006.72351870  energy(sigma->0) =    -1006.72351870


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4634
    SETDIJ:  cpu time      1.8227: real time      1.8270
    TRIAL :  cpu time      1.9118: real time      1.9166
    CORREC:  cpu time      3.2012: real time      3.2090
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5503: real time      7.5694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8624901E-04  (-0.1159179E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3833697 magnetization       0.0634337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.05192759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63228970
  PAW double counting   =     84571.28971366   -92008.10270896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.98507823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72360495 eV

  energy without entropy =    -1006.72360495  energy(sigma->0) =    -1006.72360495


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8108: real time      1.8151
    TRIAL :  cpu time      1.8378: real time      1.8424
    CORREC:  cpu time      3.1703: real time      3.1781
    CHARGE:  cpu time      0.1863: real time      0.1867
    --------------------------------------------
      LOOP:  cpu time      7.4687: real time      7.4871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1161729E-03  (-0.1024640E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3824260 magnetization       0.0628623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.88423250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62860685
  PAW double counting   =     84571.06241223   -92007.67703477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34757940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72372113 eV

  energy without entropy =    -1006.72372113  energy(sigma->0) =    -1006.72372113


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.8451: real time      1.8495
    TRIAL :  cpu time      1.8598: real time      1.8645
    CORREC:  cpu time      3.1765: real time      3.1843
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5223: real time      7.5407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9947132E-04  (-0.1023705E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3783188 magnetization       0.0619050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.09653139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63795524
  PAW double counting   =     84571.29272951   -92007.92650479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.12557563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72382060 eV

  energy without entropy =    -1006.72382060  energy(sigma->0) =    -1006.72382060


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.8291: real time      1.8334
    TRIAL :  cpu time      1.8390: real time      1.8436
    CORREC:  cpu time      3.2709: real time      3.2789
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5601: real time      7.5785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1018411E-03  (-0.7747034E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3779052 magnetization       0.0615085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63998.98888289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63643719
  PAW double counting   =     84571.13863389   -92007.60421513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.40000197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72392244 eV

  energy without entropy =    -1006.72392244  energy(sigma->0) =    -1006.72392244


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8659: real time      1.8704
    TRIAL :  cpu time      1.9740: real time      1.9789
    CORREC:  cpu time      3.2357: real time      3.2436
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6903: real time      7.7094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7114123E-04  (-0.1022045E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3747754 magnetization       0.0604972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.17193135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64415206
  PAW double counting   =     84571.33892457   -92007.83488429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.19436104
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72399358 eV

  energy without entropy =    -1006.72399358  energy(sigma->0) =    -1006.72399358


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8362: real time      1.8406
    TRIAL :  cpu time      1.8297: real time      1.8343
    CORREC:  cpu time      3.1958: real time      3.2036
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4760: real time      7.4945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1006752E-03  (-0.1739584E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3677588 magnetization       0.0583815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.21747713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64814870
  PAW double counting   =     84571.36494155   -92007.76363819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.25017565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72409426 eV

  energy without entropy =    -1006.72409426  energy(sigma->0) =    -1006.72409426


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.8244: real time      1.8287
    TRIAL :  cpu time      1.9078: real time      1.9126
    CORREC:  cpu time      3.2227: real time      3.2305
    CHARGE:  cpu time      0.1813: real time      0.1817
    --------------------------------------------
      LOOP:  cpu time      7.6026: real time      7.6216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1961402E-03  (-0.8354152E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3679944 magnetization       0.0580015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.17271786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65122180
  PAW double counting   =     84571.26360434   -92007.40707970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.55342545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72429040 eV

  energy without entropy =    -1006.72429040  energy(sigma->0) =    -1006.72429040


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4719
    SETDIJ:  cpu time      1.8233: real time      1.8276
    TRIAL :  cpu time      1.8306: real time      1.8352
    CORREC:  cpu time      3.1768: real time      3.1846
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4535: real time      7.4717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7732571E-04  (-0.7958506E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3657147 magnetization       0.0570462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.41677139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66101551
  PAW double counting   =     84571.53865764   -92007.74902060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.25235535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72436772 eV

  energy without entropy =    -1006.72436772  energy(sigma->0) =    -1006.72436772


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.8176: real time      1.8219
    TRIAL :  cpu time      1.8594: real time      1.8640
    CORREC:  cpu time      3.1480: real time      3.1558
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4386: real time      7.4572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7972395E-04  (-0.1167131E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3607421 magnetization       0.0554502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.48654925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66549637
  PAW double counting   =     84571.60127191   -92007.74816847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.25060446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72444745 eV

  energy without entropy =    -1006.72444745  energy(sigma->0) =    -1006.72444745


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8588: real time      1.8632
    TRIAL :  cpu time      1.8323: real time      1.8368
    CORREC:  cpu time      3.1879: real time      3.1957
    CHARGE:  cpu time      0.1877: real time      0.1881
    --------------------------------------------
      LOOP:  cpu time      7.5307: real time      7.5491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1164873E-03  (-0.6174964E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3608791 magnetization       0.0551091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.38762217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66500208
  PAW double counting   =     84571.45779001   -92007.40646804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.54737228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72456393 eV

  energy without entropy =    -1006.72456393  energy(sigma->0) =    -1006.72456393


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




--------------------------------------- Iteration      1( 115)  ---------------------------------------


    POTLOK:  cpu time      0.5355: real time      0.5375
    SETDIJ:  cpu time      1.8564: real time      1.8608
    TRIAL :  cpu time      1.8555: real time      1.8601
    CORREC:  cpu time      3.2364: real time      3.2443
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6362: real time      7.6560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5674156E-04  (-0.6237117E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3594774 magnetization       0.0544085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.59104297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67317666
  PAW double counting   =     84571.68770805   -92007.68995219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.29861669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72462067 eV

  energy without entropy =    -1006.72462067  energy(sigma->0) =    -1006.72462067


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




--------------------------------------- Iteration      1( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4626: real time      0.4637
    SETDIJ:  cpu time      1.8543: real time      1.8587
    TRIAL :  cpu time      1.8357: real time      1.8403
    CORREC:  cpu time      3.2545: real time      3.2625
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5593: real time      7.5781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5654512E-04  (-0.8524469E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3554949 magnetization       0.0531654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.69154273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67824714
  PAW double counting   =     84571.79324300   -92007.77075869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.22797240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72467722 eV

  energy without entropy =    -1006.72467722  energy(sigma->0) =    -1006.72467722


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




--------------------------------------- Iteration      1( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4658
    SETDIJ:  cpu time      1.8144: real time      1.8187
    TRIAL :  cpu time      1.9501: real time      1.9550
    CORREC:  cpu time      3.1604: real time      3.1681
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5411: real time      7.5599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8037638E-04  (-0.5344465E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3554406 magnetization       0.0527211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.56152797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67578173
  PAW double counting   =     84571.62515673   -92007.43256505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.52570950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72475760 eV

  energy without entropy =    -1006.72475760  energy(sigma->0) =    -1006.72475760


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




--------------------------------------- Iteration      1( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8394: real time      1.8437
    TRIAL :  cpu time      1.8313: real time      1.8359
    CORREC:  cpu time      3.1704: real time      3.1781
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4569: real time      7.4755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4910654E-04  (-0.5968599E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3534785 magnetization       0.0519487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.76833982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68426964
  PAW double counting   =     84571.85620651   -92007.71122029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.27982922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72480670 eV

  energy without entropy =    -1006.72480670  energy(sigma->0) =    -1006.72480670


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




--------------------------------------- Iteration      1( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8254: real time      1.8297
    TRIAL :  cpu time      1.8653: real time      1.8700
    CORREC:  cpu time      3.2433: real time      3.2513
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.5521: real time      7.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5461500E-04  (-0.3742190E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3517776 magnetization       0.0516023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.79180906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68666136
  PAW double counting   =     84571.86889323   -92007.66126158
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.32145173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72486132 eV

  energy without entropy =    -1006.72486132  energy(sigma->0) =    -1006.72486132


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




--------------------------------------- Iteration      1( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8552: real time      1.8596
    TRIAL :  cpu time      1.8356: real time      1.8402
    CORREC:  cpu time      3.2098: real time      3.2177
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5142: real time      7.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3507202E-04  (-0.5887942E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3495648 magnetization       0.0506994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.67462450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68309115
  PAW double counting   =     84571.72697538   -92007.43220587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.52223902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72489639 eV

  energy without entropy =    -1006.72489639  energy(sigma->0) =    -1006.72489639


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




--------------------------------------- Iteration      1( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8294: real time      1.8337
    TRIAL :  cpu time      1.9173: real time      1.9221
    CORREC:  cpu time      3.1856: real time      3.1934
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5468: real time      7.5655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5835814E-04  (-0.3031092E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3490360 magnetization       0.0503819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.77973573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68892955
  PAW double counting   =     84571.83105299   -92007.48467226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.47463577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72495475 eV

  energy without entropy =    -1006.72495475  energy(sigma->0) =    -1006.72495475


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




--------------------------------------- Iteration      1( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.9009: real time      1.9054
    TRIAL :  cpu time      1.8441: real time      1.8489
    CORREC:  cpu time      3.2611: real time      3.2705
    CHARGE:  cpu time      0.1843: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      7.6559: real time      7.6761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2567182E-04  (-0.5762733E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3468087 magnetization       0.0495063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.86295106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69270612
  PAW double counting   =     84571.92074741   -92007.57594133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.39364803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72498042 eV

  energy without entropy =    -1006.72498042  energy(sigma->0) =    -1006.72498042


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




--------------------------------------- Iteration      1( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4785: real time      0.4797
    SETDIJ:  cpu time      1.8312: real time      1.8356
    TRIAL :  cpu time      1.8434: real time      1.8480
    CORREC:  cpu time      3.2116: real time      3.2199
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5174: real time      7.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5355716E-04  (-0.4153112E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3450410 magnetization       0.0491571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.95636064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69810656
  PAW double counting   =     84572.00962889   -92007.60965654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.36085871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72503398 eV

  energy without entropy =    -1006.72503398  energy(sigma->0) =    -1006.72503398


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




--------------------------------------- Iteration      1( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8195: real time      1.8238
    TRIAL :  cpu time      1.8380: real time      1.8426
    CORREC:  cpu time      3.2679: real time      3.2761
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5405: real time      7.5594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3951784E-04  (-0.5315338E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3428506 magnetization       0.0483004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.85386457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69516799
  PAW double counting   =     84571.88014954   -92007.39415107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.54648185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72507349 eV

  energy without entropy =    -1006.72507349  energy(sigma->0) =    -1006.72507349


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




--------------------------------------- Iteration      1( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4658: real time      0.4669
    SETDIJ:  cpu time      1.8488: real time      1.8532
    TRIAL :  cpu time      1.9282: real time      1.9331
    CORREC:  cpu time      3.1763: real time      3.1841
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5709: real time      7.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5523901E-04  (-0.3864877E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3416435 magnetization       0.0479333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -63999.99625315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70248886
  PAW double counting   =     84572.02189424   -92007.49417370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.45319144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72512873 eV

  energy without entropy =    -1006.72512873  energy(sigma->0) =    -1006.72512873


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




--------------------------------------- Iteration      1( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8398: real time      1.8442
    TRIAL :  cpu time      1.8312: real time      1.8357
    CORREC:  cpu time      3.2473: real time      3.2552
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5325: real time      7.5510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3679037E-04  (-0.4735987E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3395284 magnetization       0.0472787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.01678693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70418170
  PAW double counting   =     84572.03804179   -92007.47309244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.47161611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72516552 eV

  energy without entropy =    -1006.72516552  energy(sigma->0) =    -1006.72516552


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




--------------------------------------- Iteration      1( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4646
    SETDIJ:  cpu time      1.8754: real time      1.8798
    TRIAL :  cpu time      1.8344: real time      1.8390
    CORREC:  cpu time      3.2379: real time      3.2458
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5635: real time      7.5824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4362037E-04  (-0.2762061E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3389304 magnetization       0.0471036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.07565090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70807225
  PAW double counting   =     84572.08826951   -92007.46426549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.47574097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72520914 eV

  energy without entropy =    -1006.72520914  energy(sigma->0) =    -1006.72520914


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




--------------------------------------- Iteration      1( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8247: real time      1.8291
    TRIAL :  cpu time      1.8481: real time      1.8527
    CORREC:  cpu time      3.2006: real time      3.2084
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.4887: real time      7.5072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2419339E-04  (-0.4229708E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3371534 magnetization       0.0465547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.09310769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70919711
  PAW double counting   =     84572.10104707   -92007.46086571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.47561059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72523334 eV

  energy without entropy =    -1006.72523334  energy(sigma->0) =    -1006.72523334


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




--------------------------------------- Iteration      1( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.9181: real time      1.9226
    TRIAL :  cpu time      1.9372: real time      1.9420
    CORREC:  cpu time      3.1810: real time      3.1887
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.6492: real time      7.6683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3992193E-04  (-0.5156954E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3345418 magnetization       0.0457028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.13933266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71232591
  PAW double counting   =     84572.13609451   -92007.44638214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.48208534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72527326 eV

  energy without entropy =    -1006.72527326  energy(sigma->0) =    -1006.72527326


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




--------------------------------------- Iteration      1( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8299: real time      1.8342
    TRIAL :  cpu time      1.9318: real time      1.9367
    CORREC:  cpu time      3.2520: real time      3.2600
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6320: real time      7.6507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4886529E-04  (-0.3037150E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3340419 magnetization       0.0455021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.20132583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71671226
  PAW double counting   =     84572.18685333   -92007.42253727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.49913108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72532212 eV

  energy without entropy =    -1006.72532212  energy(sigma->0) =    -1006.72532212


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




--------------------------------------- Iteration      1( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4858: real time      0.4870
    SETDIJ:  cpu time      1.8353: real time      1.8397
    TRIAL :  cpu time      1.8373: real time      1.8419
    CORREC:  cpu time      3.1923: real time      3.2001
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5030: real time      7.5214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2703063E-04  (-0.2792353E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3328796 magnetization       0.0450284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.21555207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71765402
  PAW double counting   =     84572.20031653   -92007.42209392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.49978018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72534916 eV

  energy without entropy =    -1006.72534916  energy(sigma->0) =    -1006.72534916


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




--------------------------------------- Iteration      1( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8879: real time      1.8924
    TRIAL :  cpu time      1.8597: real time      1.8643
    CORREC:  cpu time      3.2821: real time      3.2901
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6444: real time      7.6633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2511840E-04  (-0.1733983E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3323354 magnetization       0.0448156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.24670213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71977196
  PAW double counting   =     84572.22826261   -92007.41757077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.50324240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72537427 eV

  energy without entropy =    -1006.72537427  energy(sigma->0) =    -1006.72537427


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




--------------------------------------- Iteration      1( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8577: real time      1.8621
    TRIAL :  cpu time      1.9598: real time      1.9648
    CORREC:  cpu time      3.1736: real time      3.1814
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6104: real time      7.6291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427780E-04  (-0.2651150E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3309111 magnetization       0.0442336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.25865123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72064955
  PAW double counting   =     84572.23724268   -92007.41092834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.50780767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72538855 eV

  energy without entropy =    -1006.72538855  energy(sigma->0) =    -1006.72538855


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




--------------------------------------- Iteration      1( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8246: real time      1.8289
    TRIAL :  cpu time      1.8392: real time      1.8439
    CORREC:  cpu time      3.2040: real time      3.2118
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4842: real time      7.5026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327190E-04  (-0.2024948E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3303035 magnetization       0.0439572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.29272292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72305469
  PAW double counting   =     84572.26360896   -92007.39697824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.51648079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72541182 eV

  energy without entropy =    -1006.72541182  energy(sigma->0) =    -1006.72541182


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




--------------------------------------- Iteration      1( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.8355: real time      1.8398
    TRIAL :  cpu time      1.8494: real time      1.8540
    CORREC:  cpu time      3.1934: real time      3.2012
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4953: real time      7.5140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728399E-04  (-0.2216958E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3290020 magnetization       0.0433723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.31035409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72420899
  PAW double counting   =     84572.27924711   -92007.39594639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.51669119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72542911 eV

  energy without entropy =    -1006.72542911  energy(sigma->0) =    -1006.72542911


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




--------------------------------------- Iteration      1( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8166: real time      1.8209
    TRIAL :  cpu time      1.8945: real time      1.8992
    CORREC:  cpu time      3.1945: real time      3.2023
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.5233: real time      7.5418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1953100E-04  (-0.1832085E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3283326 magnetization       0.0430913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.34438748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72652232
  PAW double counting   =     84572.30769777   -92007.38792411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.52146361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72544864 eV

  energy without entropy =    -1006.72544864  energy(sigma->0) =    -1006.72544864


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




--------------------------------------- Iteration      1( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8392: real time      1.8435
    TRIAL :  cpu time      1.8598: real time      1.8645
    CORREC:  cpu time      3.2061: real time      3.2139
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5215: real time      7.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1580766E-04  (-0.2165021E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3270987 magnetization       0.0425567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.35899489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72759293
  PAW double counting   =     84572.31818269   -92007.37907440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.52727724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72546445 eV

  energy without entropy =    -1006.72546445  energy(sigma->0) =    -1006.72546445


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




--------------------------------------- Iteration      1( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8242: real time      1.8285
    TRIAL :  cpu time      1.8439: real time      1.8485
    CORREC:  cpu time      3.2422: real time      3.2501
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5287: real time      7.5475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711272E-04  (-0.1606013E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3265566 magnetization       0.0423136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.38844265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72965744
  PAW double counting   =     84572.34025964   -92007.36603656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.53502589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72548156 eV

  energy without entropy =    -1006.72548156  energy(sigma->0) =    -1006.72548156


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




--------------------------------------- Iteration      1( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8802: real time      1.8847
    TRIAL :  cpu time      1.8387: real time      1.8433
    CORREC:  cpu time      3.1857: real time      3.1935
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5196: real time      7.5383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1325656E-04  (-0.2284680E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3252546 magnetization       0.0417550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.40390699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73066716
  PAW double counting   =     84572.35249795   -92007.36341749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.53544191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72549482 eV

  energy without entropy =    -1006.72549482  energy(sigma->0) =    -1006.72549482


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




--------------------------------------- Iteration      1( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.8701: real time      1.8745
    TRIAL :  cpu time      1.8674: real time      1.8721
    CORREC:  cpu time      3.9843: real time      3.9940
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      8.3410: real time      8.3616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1944281E-04  (-0.1818974E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3244551 magnetization       0.0414432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.43841308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73297613
  PAW double counting   =     84572.37909592   -92007.35380208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.53947762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72551426 eV

  energy without entropy =    -1006.72551426  energy(sigma->0) =    -1006.72551426


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




--------------------------------------- Iteration      1( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4768: real time      0.4780
    SETDIJ:  cpu time      1.9122: real time      1.9167
    TRIAL :  cpu time      1.8297: real time      1.8343
    CORREC:  cpu time      3.1600: real time      3.1678
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5314: real time      7.5500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730863E-04  (-0.1149970E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3238283 magnetization       0.0411815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.45564550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73423710
  PAW double counting   =     84572.39065690   -92007.34227167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.54661486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72553157 eV

  energy without entropy =    -1006.72553157  energy(sigma->0) =    -1006.72553157


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




--------------------------------------- Iteration      1( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4763
    SETDIJ:  cpu time      1.8295: real time      1.8338
    TRIAL :  cpu time      1.8539: real time      1.8586
    CORREC:  cpu time      3.2127: real time      3.2206
    EDDIAG:  cpu time      0.5443: real time      0.5460
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      8.0670: real time      8.0870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9495125E-05  (-0.9865771E-05)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3234035 magnetization       0.0410034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.15771693
  Ewald energy   TEWEN  =     -5557.94045206
  -Hartree energ DENC   =    -64000.47203665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73533720
  PAW double counting   =     84572.40277806   -92007.33685518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.54887096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72554106 eV

  energy without entropy =    -1006.72554106  energy(sigma->0) =    -1006.72554106


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


  average scaling for gradient   0.0169


 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 -86.2622       2 -53.6346       3 -53.6467       4 -55.1117       5 -54.9946
       6 -50.9792       7 -51.6800       8 -50.9539       9 -51.6625      10-104.3997
      11-105.5871      12-105.3144      13-104.3992      14-106.1730      15-105.1609
      16-105.1651      17-105.8357      18-105.2549      19-105.2745      20-105.7468
      21-105.2855      22-105.1730      23-106.1290      24 -85.3604      25 -85.4110
      26 -86.4876      27 -84.9079      28 -85.4677      29 -85.8426      30 -84.8995
      31 -84.9432      32 -86.5467      33 -85.4570      34 -84.9716      35 -85.3464
      36 -84.9952      37 -84.9092      38-124.8156      39-123.2665      40-125.5232
      41-125.3688      42-127.4498      43-125.4151      44-125.1619      45-124.9383
      46-124.8548      47-123.2301      48-127.3444      49-125.3530      50-125.6216
      51-125.4373      52-125.3431      53-124.9112      54-125.0625      55-125.5301
      56-125.0940      57-123.0168      58-126.1928      59-125.2917      60-127.3044
      61-125.3595      62-126.1262      63-123.6907      64-125.0007      65-125.2784
      66-123.7236      67-125.3579      68-125.0342      69-126.2041      70-125.3787
      71-127.3015      72-125.1256      73-122.9851      74-125.1039      75-123.2039
      76-125.2613      77-126.2969      78-126.7668      79-126.7200      80-125.2407
      81-123.2823      82-123.2723      83-125.2273      84-126.2114      85-123.1340
      86-125.1045      87-125.8205      88-125.5921      89-126.0257      90-126.0220
      91-125.1028      92-125.9212      93-123.2060      94-125.6572      95-127.1702
      96-125.4574      97-123.6814      98-124.8695      99-124.9967     100-126.3223
     101-124.9934     102-126.4118     103-126.9289     104-124.9034     105-125.9510
     106-123.1882     107-125.5562     108-123.5665     109-125.6126
 
 
 
 E-fermi :   1.1879     XC(G=0):  -6.6287     alpha+bet : -6.0463

 Fermi energy:         1.1878621538

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0652      1.00000
      2    -140.9476      1.00000
      3    -139.5912      1.00000
      4    -139.5798      1.00000
      5    -137.6138      1.00000
      6    -137.5959      1.00000
      7    -136.9125      1.00000
      8    -136.8881      1.00000
      9    -113.6026      1.00000
     10    -106.9956      1.00000
     11    -106.9528      1.00000
     12    -106.6589      1.00000
     13    -106.5715      1.00000
     14    -106.4119      1.00000
     15    -106.1378      1.00000
     16    -106.1060      1.00000
     17    -106.0975      1.00000
     18    -106.0791      1.00000
     19    -105.9975      1.00000
     20    -105.9863      1.00000
     21    -105.9859      1.00000
     22    -105.2207      1.00000
     23    -105.2199      1.00000
     24     -95.3058      1.00000
     25     -95.2885      1.00000
     26     -95.2592      1.00000
     27     -95.1869      1.00000
     28     -95.1699      1.00000
     29     -95.1428      1.00000
     30     -93.8204      1.00000
     31     -93.8190      1.00000
     32     -93.8096      1.00000
     33     -93.8068      1.00000
     34     -93.7891      1.00000
     35     -93.7770      1.00000
     36     -91.8794      1.00000
     37     -91.8644      1.00000
     38     -91.8098      1.00000
     39     -91.7976      1.00000
     40     -91.7907      1.00000
     41     -91.7815      1.00000
     42     -91.1369      1.00000
     43     -91.1258      1.00000
     44     -91.1186      1.00000
     45     -91.1123      1.00000
     46     -91.1018      1.00000
     47     -91.0939      1.00000
     48     -69.5575      1.00000
     49     -69.5297      1.00000
     50     -69.4662      1.00000
     51     -66.7472      1.00000
     52     -66.7188      1.00000
     53     -66.7082      1.00000
     54     -66.7045      1.00000
     55     -66.6749      1.00000
     56     -66.6649      1.00000
     57     -66.4325      1.00000
     58     -66.3932      1.00000
     59     -66.3447      1.00000
     60     -66.3345      1.00000
     61     -66.3013      1.00000
     62     -66.2509      1.00000
     63     -66.1731      1.00000
     64     -66.1417      1.00000
     65     -66.1028      1.00000
     66     -65.8894      1.00000
     67     -65.8776      1.00000
     68     -65.8763      1.00000
     69     -65.8592      1.00000
     70     -65.8540      1.00000
     71     -65.8392      1.00000
     72     -65.8335      1.00000
     73     -65.8317      1.00000
     74     -65.8157      1.00000
     75     -65.7828      1.00000
     76     -65.7715      1.00000
     77     -65.7648      1.00000
     78     -65.7543      1.00000
     79     -65.7494      1.00000
     80     -65.7431      1.00000
     81     -65.7371      1.00000
     82     -65.7343      1.00000
     83     -65.7300      1.00000
     84     -65.6815      1.00000
     85     -65.6711      1.00000
     86     -65.6527      1.00000
     87     -64.9923      1.00000
     88     -64.9909      1.00000
     89     -64.9547      1.00000
     90     -64.9529      1.00000
     91     -64.9008      1.00000
     92     -64.8993      1.00000
     93     -26.1684      1.00000
     94     -25.8017      1.00000
     95     -25.3496      1.00000
     96     -25.0871      1.00000
     97     -24.9154      1.00000
     98     -24.8038      1.00000
     99     -24.7915      1.00000
    100     -24.7773      1.00000
    101     -24.4439      1.00000
    102     -24.4313      1.00000
    103     -24.3335      1.00000
    104     -24.2633      1.00000
    105     -24.2425      1.00000
    106     -24.2205      1.00000
    107     -24.1375      1.00000
    108     -23.8436      1.00000
    109     -23.7357      1.00000
    110     -23.3763      1.00000
    111     -23.3376      1.00000
    112     -23.0972      1.00000
    113     -23.0860      1.00000
    114     -22.9932      1.00000
    115     -22.9705      1.00000
    116     -22.9428      1.00000
    117     -22.9250      1.00000
    118     -22.8589      1.00000
    119     -22.6315      1.00000
    120     -22.4656      1.00000
    121     -22.4127      1.00000
    122     -22.3726      1.00000
    123     -22.2831      1.00000
    124     -22.2158      1.00000
    125     -22.2120      1.00000
    126     -22.1802      1.00000
    127     -22.1751      1.00000
    128     -22.1706      1.00000
    129     -22.1377      1.00000
    130     -22.1147      1.00000
    131     -22.0639      1.00000
    132     -22.0362      1.00000
    133     -21.9709      1.00000
    134     -21.9585      1.00000
    135     -21.8966      1.00000
    136     -21.8255      1.00000
    137     -21.7834      1.00000
    138     -21.7590      1.00000
    139     -21.7558      1.00000
    140     -21.7299      1.00000
    141     -21.7028      1.00000
    142     -21.6919      1.00000
    143     -21.6904      1.00000
    144     -21.6668      1.00000
    145     -21.6375      1.00000
    146     -21.6158      1.00000
    147     -21.6011      1.00000
    148     -21.5855      1.00000
    149     -21.4880      1.00000
    150     -21.4721      1.00000
    151     -20.5315      1.00000
    152     -20.4936      1.00000
    153     -20.4688      1.00000
    154     -20.4486      1.00000
    155     -19.8945      1.00000
    156     -19.8524      1.00000
    157     -19.6097      1.00000
    158     -19.5790      1.00000
    159     -19.3999      1.00000
    160     -19.3387      1.00000
    161     -19.3077      1.00000
    162     -19.2809      1.00000
    163     -19.1977      1.00000
    164     -19.1562      1.00000
    165     -14.7277      1.00000
    166     -13.8854      1.00000
    167     -13.4958      1.00000
    168     -13.1451      1.00000
    169     -13.0262      1.00000
    170     -12.9221      1.00000
    171     -12.5613      1.00000
    172     -12.5013      1.00000
    173     -12.0301      1.00000
    174     -11.9343      1.00000
    175     -11.9162      1.00000
    176     -11.7442      1.00000
    177     -11.6547      1.00000
    178     -11.6166      1.00000
    179     -11.3796      1.00000
    180     -11.3320      1.00000
    181     -11.1590      1.00000
    182     -10.8621      1.00000
    183     -10.5055      1.00000
    184     -10.4728      1.00000
    185     -10.4190      1.00000
    186     -10.2977      1.00000
    187     -10.2257      1.00000
    188     -10.1025      1.00000
    189     -10.0014      1.00000
    190      -9.9494      1.00000
    191      -9.8045      1.00000
    192      -9.7251      1.00000
    193      -9.6803      1.00000
    194      -9.6270      1.00000
    195      -9.5833      1.00000
    196      -9.5637      1.00000
    197      -9.5282      1.00000
    198      -9.4875      1.00000
    199      -9.3611      1.00000
    200      -9.3581      1.00000
    201      -9.3294      1.00000
    202      -9.2298      1.00000
    203      -9.1200      1.00000
    204      -9.0708      1.00000
    205      -9.0340      1.00000
    206      -8.9588      1.00000
    207      -8.8985      1.00000
    208      -8.8677      1.00000
    209      -8.8317      1.00000
    210      -8.7609      1.00000
    211      -8.7315      1.00000
    212      -8.6662      1.00000
    213      -8.5598      1.00000
    214      -8.5426      1.00000
    215      -8.5235      1.00000
    216      -8.4970      1.00000
    217      -8.3939      1.00000
    218      -8.3428      1.00000
    219      -8.3268      1.00000
    220      -8.3129      1.00000
    221      -8.2447      1.00000
    222      -8.2071      1.00000
    223      -8.1138      1.00000
    224      -8.0080      1.00000
    225      -7.9960      1.00000
    226      -7.9044      1.00000
    227      -7.8198      1.00000
    228      -7.5866      1.00000
    229      -7.5363      1.00000
    230      -7.5024      1.00000
    231      -7.3931      1.00000
    232      -7.2069      1.00000
    233      -7.1314      1.00000
    234      -7.1062      1.00000
    235      -7.0339      1.00000
    236      -7.0152      1.00000
    237      -6.9592      1.00000
    238      -6.9339      1.00000
    239      -6.8807      1.00000
    240      -6.8081      1.00000
    241      -6.7668      1.00000
    242      -6.7093      1.00000
    243      -6.6529      1.00000
    244      -6.6206      1.00000
    245      -6.5613      1.00000
    246      -6.4893      1.00000
    247      -6.4328      1.00000
    248      -6.4214      1.00000
    249      -6.3937      1.00000
    250      -6.3808      1.00000
    251      -6.3452      1.00000
    252      -6.3026      1.00000
    253      -6.2791      1.00000
    254      -6.2516      1.00000
    255      -6.2127      1.00000
    256      -6.1889      1.00000
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    520      11.2731      0.00000
 Fermi energy:         1.1878621538

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0654      1.00000
      2    -140.9477      1.00000
      3    -139.5913      1.00000
      4    -139.5798      1.00000
      5    -137.6137      1.00000
      6    -137.5959      1.00000
      7    -136.9125      1.00000
      8    -136.8882      1.00000
      9    -113.5259      1.00000
     10    -106.9956      1.00000
     11    -106.9527      1.00000
     12    -106.6589      1.00000
     13    -106.5713      1.00000
     14    -106.4113      1.00000
     15    -106.1376      1.00000
     16    -106.1058      1.00000
     17    -106.0975      1.00000
     18    -106.0790      1.00000
     19    -105.9972      1.00000
     20    -105.9862      1.00000
     21    -105.9857      1.00000
     22    -105.2205      1.00000
     23    -105.2196      1.00000
     24     -95.3058      1.00000
     25     -95.2886      1.00000
     26     -95.2591      1.00000
     27     -95.1869      1.00000
     28     -95.1698      1.00000
     29     -95.1428      1.00000
     30     -93.8204      1.00000
     31     -93.8190      1.00000
     32     -93.8096      1.00000
     33     -93.8068      1.00000
     34     -93.7891      1.00000
     35     -93.7770      1.00000
     36     -91.8793      1.00000
     37     -91.8644      1.00000
     38     -91.8097      1.00000
     39     -91.7975      1.00000
     40     -91.7907      1.00000
     41     -91.7815      1.00000
     42     -91.1369      1.00000
     43     -91.1258      1.00000
     44     -91.1185      1.00000
     45     -91.1123      1.00000
     46     -91.1017      1.00000
     47     -91.0939      1.00000
     48     -69.4676      1.00000
     49     -69.4231      1.00000
     50     -69.3901      1.00000
     51     -66.7472      1.00000
     52     -66.7188      1.00000
     53     -66.7081      1.00000
     54     -66.7044      1.00000
     55     -66.6748      1.00000
     56     -66.6648      1.00000
     57     -66.4322      1.00000
     58     -66.3935      1.00000
     59     -66.3445      1.00000
     60     -66.3346      1.00000
     61     -66.3008      1.00000
     62     -66.2508      1.00000
     63     -66.1719      1.00000
     64     -66.1406      1.00000
     65     -66.1021      1.00000
     66     -65.8886      1.00000
     67     -65.8769      1.00000
     68     -65.8756      1.00000
     69     -65.8592      1.00000
     70     -65.8533      1.00000
     71     -65.8390      1.00000
     72     -65.8334      1.00000
     73     -65.8311      1.00000
     74     -65.8151      1.00000
     75     -65.7828      1.00000
     76     -65.7710      1.00000
     77     -65.7644      1.00000
     78     -65.7540      1.00000
     79     -65.7489      1.00000
     80     -65.7425      1.00000
     81     -65.7366      1.00000
     82     -65.7338      1.00000
     83     -65.7293      1.00000
     84     -65.6810      1.00000
     85     -65.6704      1.00000
     86     -65.6524      1.00000
     87     -64.9917      1.00000
     88     -64.9902      1.00000
     89     -64.9541      1.00000
     90     -64.9523      1.00000
     91     -64.9001      1.00000
     92     -64.8986      1.00000
     93     -26.1664      1.00000
     94     -25.7989      1.00000
     95     -25.3390      1.00000
     96     -25.0852      1.00000
     97     -24.9129      1.00000
     98     -24.8036      1.00000
     99     -24.7915      1.00000
    100     -24.7772      1.00000
    101     -24.4436      1.00000
    102     -24.4311      1.00000
    103     -24.3306      1.00000
    104     -24.2630      1.00000
    105     -24.2423      1.00000
    106     -24.2203      1.00000
    107     -24.1373      1.00000
    108     -23.8401      1.00000
    109     -23.7320      1.00000
    110     -23.3724      1.00000
    111     -23.3223      1.00000
    112     -23.0960      1.00000
    113     -23.0846      1.00000
    114     -22.9885      1.00000
    115     -22.9692      1.00000
    116     -22.9419      1.00000
    117     -22.9246      1.00000
    118     -22.8585      1.00000
    119     -22.5997      1.00000
    120     -22.4554      1.00000
    121     -22.4123      1.00000
    122     -22.3707      1.00000
    123     -22.2826      1.00000
    124     -22.2151      1.00000
    125     -22.2118      1.00000
    126     -22.1802      1.00000
    127     -22.1748      1.00000
    128     -22.1702      1.00000
    129     -22.1375      1.00000
    130     -22.1138      1.00000
    131     -22.0636      1.00000
    132     -22.0361      1.00000
    133     -21.9709      1.00000
    134     -21.9585      1.00000
    135     -21.8963      1.00000
    136     -21.8241      1.00000
    137     -21.7833      1.00000
    138     -21.7588      1.00000
    139     -21.7558      1.00000
    140     -21.7297      1.00000
    141     -21.7027      1.00000
    142     -21.6914      1.00000
    143     -21.6903      1.00000
    144     -21.6662      1.00000
    145     -21.6372      1.00000
    146     -21.6157      1.00000
    147     -21.6006      1.00000
    148     -21.5854      1.00000
    149     -21.4879      1.00000
    150     -21.4720      1.00000
    151     -20.5315      1.00000
    152     -20.4935      1.00000
    153     -20.4686      1.00000
    154     -20.4482      1.00000
    155     -19.8939      1.00000
    156     -19.8519      1.00000
    157     -19.6095      1.00000
    158     -19.5791      1.00000
    159     -19.3997      1.00000
    160     -19.3387      1.00000
    161     -19.3077      1.00000
    162     -19.2809      1.00000
    163     -19.1977      1.00000
    164     -19.1562      1.00000
    165     -14.7257      1.00000
    166     -13.8827      1.00000
    167     -13.4936      1.00000
    168     -13.1448      1.00000
    169     -13.0260      1.00000
    170     -12.9176      1.00000
    171     -12.5596      1.00000
    172     -12.5008      1.00000
    173     -12.0298      1.00000
    174     -11.9338      1.00000
    175     -11.9154      1.00000
    176     -11.7429      1.00000
    177     -11.6544      1.00000
    178     -11.6163      1.00000
    179     -11.3793      1.00000
    180     -11.3295      1.00000
    181     -11.1546      1.00000
    182     -10.8603      1.00000
    183     -10.5036      1.00000
    184     -10.4684      1.00000
    185     -10.4174      1.00000
    186     -10.2963      1.00000
    187     -10.2241      1.00000
    188     -10.0986      1.00000
    189      -9.9979      1.00000
    190      -9.9480      1.00000
    191      -9.8008      1.00000
    192      -9.7249      1.00000
    193      -9.6788      1.00000
    194      -9.6256      1.00000
    195      -9.5813      1.00000
    196      -9.5629      1.00000
    197      -9.5264      1.00000
    198      -9.4864      1.00000
    199      -9.3594      1.00000
    200      -9.3560      1.00000
    201      -9.3278      1.00000
    202      -9.2285      1.00000
    203      -9.1149      1.00000
    204      -9.0702      1.00000
    205      -9.0246      1.00000
    206      -8.9574      1.00000
    207      -8.8954      1.00000
    208      -8.8673      1.00000
    209      -8.8303      1.00000
    210      -8.7592      1.00000
    211      -8.7306      1.00000
    212      -8.6654      1.00000
    213      -8.5581      1.00000
    214      -8.5416      1.00000
    215      -8.5232      1.00000
    216      -8.4964      1.00000
    217      -8.3936      1.00000
    218      -8.3417      1.00000
    219      -8.3264      1.00000
    220      -8.3121      1.00000
    221      -8.2434      1.00000
    222      -8.2062      1.00000
    223      -8.1133      1.00000
    224      -8.0072      1.00000
    225      -7.9931      1.00000
    226      -7.9042      1.00000
    227      -7.8146      1.00000
    228      -7.5758      1.00000
    229      -7.5287      1.00000
    230      -7.4992      1.00000
    231      -7.3922      1.00000
    232      -7.1824      1.00000
    233      -7.1042      1.00000
    234      -7.0952      1.00000
    235      -7.0296      1.00000
    236      -7.0110      1.00000
    237      -6.9580      1.00000
    238      -6.9316      1.00000
    239      -6.8727      1.00000
    240      -6.8039      1.00000
    241      -6.7645      1.00000
    242      -6.7085      1.00000
    243      -6.6512      1.00000
    244      -6.6160      1.00000
    245      -6.5601      1.00000
    246      -6.4860      1.00000
    247      -6.4320      1.00000
    248      -6.4138      1.00000
    249      -6.3927      1.00000
    250      -6.3800      1.00000
    251      -6.3443      1.00000
    252      -6.3017      1.00000
    253      -6.2781      1.00000
    254      -6.2493      1.00000
    255      -6.2098      1.00000
    256      -6.1852      1.00000
    257      -6.1394      1.00000
    258      -6.1235      1.00000
    259      -6.0997      1.00000
    260      -6.0714      1.00000
    261      -6.0316      1.00000
    262      -6.0018      1.00000
    263      -5.9862      1.00000
    264      -5.9633      1.00000
    265      -5.9498      1.00000
    266      -5.8880      1.00000
    267      -5.8775      1.00000
    268      -5.8511      1.00000
    269      -5.8365      1.00000
    270      -5.8038      1.00000
    271      -5.7920      1.00000
    272      -5.7730      1.00000
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    276      -5.6477      1.00000
    277      -5.6450      1.00000
    278      -5.6330      1.00000
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    280      -5.5912      1.00000
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    285      -5.4521      1.00000
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    288      -5.3640      1.00000
    289      -5.3619      1.00000
    290      -5.3352      1.00000
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    294      -5.2231      1.00000
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    297      -5.1386      1.00000
    298      -5.1197      1.00000
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    300      -5.0926      1.00000
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    304      -5.0011      1.00000
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    314      -4.5495      1.00000
    315      -4.5105      1.00000
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    317      -4.4571      1.00000
    318      -4.3867      1.00000
    319      -4.3525      1.00000
    320      -4.3048      1.00000
    321      -4.2856      1.00000
    322      -4.2175      1.00000
    323      -4.1679      1.00000
    324      -4.1600      1.00000
    325      -4.1350      1.00000
    326      -4.0988      1.00000
    327      -4.0830      1.00000
    328      -4.0732      1.00000
    329      -4.0039      1.00000
    330      -4.0002      1.00000
    331      -3.9518      1.00000
    332      -3.9394      1.00000
    333      -3.9213      1.00000
    334      -3.8877      1.00000
    335      -3.8748      1.00000
    336      -3.8381      1.00000
    337      -3.7913      1.00000
    338      -3.7782      1.00000
    339      -3.7524      1.00000
    340      -3.7399      1.00000
    341      -3.6879      1.00000
    342      -3.6441      1.00000
    343      -3.6344      1.00000
    344      -3.5988      1.00000
    345      -3.5907      1.00000
    346      -3.5502      1.00000
    347      -3.5361      1.00000
    348      -3.5137      1.00000
    349      -3.4917      1.00000
    350      -3.4872      1.00000
    351      -3.4510      1.00000
    352      -3.4222      1.00000
    353      -3.4145      1.00000
    354      -3.4003      1.00000
    355      -3.3714      1.00000
    356      -3.3650      1.00000
    357      -3.3241      1.00000
    358      -3.3157      1.00000
    359      -3.2935      1.00000
    360      -3.2787      1.00000
    361      -3.2555      1.00000
    362      -3.2202      1.00000
    363      -3.1941      1.00000
    364      -3.1529      1.00000
    365      -2.9660      1.00000
    366      -2.9225      1.00000
    367      -2.8705      1.00000
    368      -2.8530      1.00000
    369      -2.8145      1.00000
    370      -2.7812      1.00000
    371      -2.5256      1.00000
    372      -2.4942      1.00000
    373      -2.2853      1.00000
    374      -2.2445      1.00000
    375      -2.0296      1.00000
    376      -1.9887      1.00000
    377      -1.9177      1.00000
    378      -1.9099      1.00000
    379      -1.8823      1.00000
    380      -1.8646      1.00000
    381      -0.0622      1.00000
    382      -0.0070      1.00000
    383      -0.0028      1.00000
    384       0.0325      1.00000
    385       0.2000      1.00000
    386       2.0718      0.00000
    387       3.3647      0.00000
    388       4.0807      0.00000
    389       4.1697      0.00000
    390       4.4725      0.00000
    391       4.5957      0.00000
    392       4.8387      0.00000
    393       4.9255      0.00000
    394       5.0205      0.00000
    395       5.0781      0.00000
    396       5.2323      0.00000
    397       5.2466      0.00000
    398       5.4098      0.00000
    399       5.4931      0.00000
    400       5.5986      0.00000
    401       5.6964      0.00000
    402       5.7382      0.00000
    403       5.7807      0.00000
    404       5.8444      0.00000
    405       5.8885      0.00000
    406       5.9353      0.00000
    407       5.9877      0.00000
    408       6.0157      0.00000
    409       6.1019      0.00000
    410       6.1444      0.00000
    411       6.2501      0.00000
    412       6.3101      0.00000
    413       6.4300      0.00000
    414       6.4463      0.00000
    415       6.4924      0.00000
    416       6.5349      0.00000
    417       6.5556      0.00000
    418       6.5909      0.00000
    419       6.6769      0.00000
    420       6.7595      0.00000
    421       6.8300      0.00000
    422       6.9029      0.00000
    423       6.9587      0.00000
    424       6.9875      0.00000
    425       7.0304      0.00000
    426       7.0570      0.00000
    427       7.0879      0.00000
    428       7.1225      0.00000
    429       7.1426      0.00000
    430       7.1906      0.00000
    431       7.2075      0.00000
    432       7.2259      0.00000
    433       7.2705      0.00000
    434       7.2933      0.00000
    435       7.3198      0.00000
    436       7.3537      0.00000
    437       7.4182      0.00000
    438       7.4313      0.00000
    439       7.4421      0.00000
    440       7.4677      0.00000
    441       7.5120      0.00000
    442       7.5266      0.00000
    443       7.6178      0.00000
    444       7.6503      0.00000
    445       7.6806      0.00000
    446       7.6933      0.00000
    447       7.6963      0.00000
    448       7.7466      0.00000
    449       7.7688      0.00000
    450       7.8011      0.00000
    451       7.8411      0.00000
    452       7.8465      0.00000
    453       7.8971      0.00000
    454       7.9187      0.00000
    455       7.9481      0.00000
    456       7.9935      0.00000
    457       8.0025      0.00000
    458       8.0338      0.00000
    459       8.0911      0.00000
    460       8.1020      0.00000
    461       8.1652      0.00000
    462       8.1806      0.00000
    463       8.1956      0.00000
    464       8.2465      0.00000
    465       8.2812      0.00000
    466       8.3010      0.00000
    467       8.3705      0.00000
    468       8.3977      0.00000
    469       8.4173      0.00000
    470       8.4738      0.00000
    471       8.5258      0.00000
    472       8.5534      0.00000
    473       8.5854      0.00000
    474       8.6192      0.00000
    475       8.6611      0.00000
    476       8.6869      0.00000
    477       8.7204      0.00000
    478       8.7273      0.00000
    479       8.8022      0.00000
    480       8.8382      0.00000
    481       8.8560      0.00000
    482       8.9565      0.00000
    483       8.9812      0.00000
    484       9.0336      0.00000
    485       9.0823      0.00000
    486       9.0999      0.00000
    487       9.1521      0.00000
    488       9.2250      0.00000
    489       9.2686      0.00000
    490       9.3682      0.00000
    491       9.3989      0.00000
    492       9.4292      0.00000
    493       9.5026      0.00000
    494       9.5514      0.00000
    495       9.5843      0.00000
    496       9.6071      0.00000
    497       9.6766      0.00000
    498       9.7325      0.00000
    499       9.7887      0.00000
    500       9.8336      0.00000
    501       9.9111      0.00000
    502       9.9822      0.00000
    503      10.0029      0.00000
    504      10.0526      0.00000
    505      10.1024      0.00000
    506      10.1672      0.00000
    507      10.2197      0.00000
    508      10.2728      0.00000
    509      10.3531      0.00000
    510      10.4565      0.00000
    511      10.5297      0.00000
    512      10.5772      0.00000
    513      10.6124      0.00000
    514      10.7201      0.00000
    515      10.8117      0.00000
    516      10.8952      0.00000
    517      10.9529      0.00000
    518      10.9993      0.00000
    519      11.1234      0.00000
    520      11.3044      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
-80.001  15.977 -16.270  -0.026  -0.016   0.014  -0.023  -0.015
 15.977   3.731  -6.562   0.009   0.007  -0.004   0.009   0.008
-16.270  -6.562  15.489  -0.013  -0.010   0.006  -0.005  -0.001
 -0.026   0.009  -0.013 -72.967   0.006  -0.009 -63.624   0.005
 -0.016   0.007  -0.010   0.006 -72.991  -0.029   0.005 -63.643
  0.014  -0.004   0.006  -0.009  -0.029 -73.017  -0.007  -0.024
 -0.023   0.009  -0.005 -63.624   0.005  -0.007 -55.530   0.004
 -0.015   0.008  -0.001   0.005 -63.643  -0.024   0.004 -55.546
  0.012  -0.004   0.005  -0.007  -0.024 -63.665  -0.006  -0.020
 -0.040  -0.010   0.040   8.764   0.001  -0.008   5.166  -0.004
 -0.036  -0.011   0.050   0.001   8.749  -0.016  -0.004   5.156
  0.015   0.003  -0.004  -0.008  -0.016   8.740  -0.003  -0.011
 -0.011   0.003  -0.033   0.010  -0.001  -0.026   0.007  -0.002
  0.009   0.000   0.030  -0.021  -0.027  -0.001  -0.016  -0.022
  0.001   0.001  -0.008   0.015  -0.025  -0.007   0.012  -0.022
 -0.032   0.006  -0.028  -0.001   0.012  -0.020  -0.002   0.010
 -0.028   0.005  -0.019   0.026   0.000   0.014   0.022  -0.000
 -0.003  -0.009   0.045  -0.018  -0.006   0.027  -0.014  -0.004
  0.009   0.008  -0.049   0.028   0.028  -0.006   0.025   0.025
 -0.003  -0.002   0.010  -0.014   0.018   0.006  -0.013   0.020
  0.020  -0.009   0.034  -0.006  -0.013   0.022  -0.004  -0.011
  0.018  -0.007   0.021  -0.024  -0.003  -0.005  -0.023  -0.002
  0.009   0.020  -0.010   0.024   0.012  -0.030   0.023   0.012
 -0.020  -0.024   0.013  -0.036  -0.030   0.012  -0.034  -0.027
  0.003   0.004  -0.001   0.015  -0.017  -0.004   0.013  -0.015
 -0.012   0.015  -0.011   0.012   0.014  -0.028   0.012   0.013
 -0.011   0.011  -0.009   0.025   0.004  -0.003   0.022   0.004
  0.001   0.000  -0.003  -0.003  -0.000  -0.002  -0.002  -0.000
 -0.006  -0.000   0.020   0.002   0.001   0.001   0.002   0.002
  0.001  -0.000  -0.003  -0.001   0.004   0.001  -0.000   0.002
 -0.004  -0.000   0.014   0.001   0.002   0.000   0.001   0.002
 -0.001  -0.000   0.003   0.001  -0.003   0.000   0.001  -0.002
 -0.002   0.000   0.007  -0.001  -0.002  -0.004   0.000  -0.001
  0.006   0.001  -0.017  -0.002  -0.002  -0.001  -0.003  -0.002
 -0.002  -0.002   0.000   0.017   0.002   0.012   0.015   0.001
  0.008   0.009   0.000  -0.013  -0.010   0.006  -0.009  -0.007
  0.000  -0.001  -0.001   0.007  -0.013  -0.006   0.006  -0.013
  0.006   0.007  -0.001  -0.010  -0.011  -0.001  -0.007  -0.009
  0.001   0.001  -0.000  -0.006   0.016  -0.000  -0.006   0.015
  0.002   0.003   0.001  -0.002   0.006   0.024   0.001   0.006
 -0.009  -0.009   0.001   0.011   0.015   0.003   0.007   0.012
 pseudopotential strength for first ion, spin component:           2
-79.963  15.949 -16.278  -0.013  -0.007   0.006  -0.011  -0.006
 15.949   3.756  -6.486   0.001   0.002   0.001   0.001   0.002
-16.278  -6.486  15.923   0.021   0.018  -0.012   0.014   0.012
 -0.013   0.001   0.021 -72.929  -0.011   0.011 -63.590  -0.002
 -0.007   0.002   0.018  -0.011 -72.928  -0.002  -0.002 -63.596
  0.006   0.001  -0.012   0.011  -0.002 -72.941   0.003  -0.007
 -0.011   0.001   0.014 -63.590  -0.002   0.003 -55.497   0.003
 -0.006   0.002   0.012  -0.002 -63.596  -0.007   0.003 -55.506
  0.005   0.001  -0.007   0.003  -0.007 -63.608  -0.002  -0.009
  0.001   0.005  -0.024   8.701  -0.072   0.066   5.111  -0.078
 -0.004  -0.000  -0.013  -0.072   8.759   0.047  -0.078   5.175
 -0.008  -0.006   0.021   0.066   0.047   8.764   0.072   0.051
  0.008  -0.034   0.039   0.002  -0.007  -0.021   0.002  -0.006
 -0.007   0.037  -0.042  -0.011  -0.020  -0.007  -0.010  -0.020
  0.003  -0.008   0.009   0.014  -0.026  -0.007   0.013  -0.025
 -0.005  -0.025   0.030  -0.007   0.007  -0.016  -0.006   0.007
 -0.009  -0.017   0.021   0.023  -0.002   0.017   0.022  -0.002
 -0.057   0.017   0.071  -0.001   0.003   0.014  -0.001   0.002
  0.060  -0.018  -0.077   0.008   0.011   0.003   0.008   0.010
 -0.014   0.004   0.016  -0.009   0.017   0.003  -0.007   0.014
 -0.033   0.011   0.049   0.003  -0.002   0.012   0.002  -0.001
 -0.018   0.008   0.032  -0.012   0.002  -0.006  -0.011   0.001
  0.102   0.043  -0.022  -0.013  -0.003   0.014  -0.013  -0.002
 -0.110  -0.047   0.025   0.013   0.017  -0.003   0.014   0.019
  0.024   0.009  -0.005  -0.007   0.008   0.006  -0.008   0.010
  0.069   0.032  -0.016  -0.003  -0.013   0.008  -0.002  -0.014
  0.045   0.022  -0.012  -0.015  -0.003  -0.011  -0.018  -0.003
  0.001   0.000  -0.003  -0.009   0.001  -0.015  -0.007   0.001
 -0.003  -0.002  -0.000  -0.026  -0.023   0.023  -0.019  -0.017
 -0.000   0.000   0.002  -0.003   0.018   0.002  -0.003   0.013
 -0.002  -0.002  -0.000  -0.021  -0.010   0.014  -0.015  -0.008
 -0.000  -0.000  -0.000   0.002  -0.014   0.001   0.001  -0.011
 -0.000  -0.001  -0.003  -0.021  -0.012  -0.005  -0.015  -0.009
  0.003   0.002  -0.002   0.027   0.009  -0.016   0.020   0.006
 -0.002  -0.001  -0.002   0.012  -0.003   0.010   0.016  -0.002
  0.007  -0.000   0.004   0.057   0.040  -0.038   0.060   0.045
  0.000   0.001  -0.000  -0.000  -0.016   0.003   0.002  -0.025
  0.005  -0.000   0.003   0.038   0.021  -0.027   0.042   0.023
  0.001  -0.000   0.000   0.003   0.019  -0.007   0.001   0.024
  0.001  -0.002   0.001   0.031   0.023  -0.003   0.037   0.025
 -0.007  -0.001  -0.004  -0.047  -0.024   0.033  -0.053  -0.024
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.079  -0.001   0.116   0.148   0.002  -0.123  -0.158  -0.002   0.004   0.005  -0.001   0.153  -0.174   0.034   0.116
  0.005  -0.001   0.000  -0.002  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.116  -0.002   2.274   0.210  -0.178  -0.310  -0.223   0.190   0.009   0.005  -0.004  -0.053   0.070  -0.009  -0.048
 -0.000   0.148  -0.001   0.210   2.153  -0.129  -0.223  -0.182   0.138   0.005   0.006  -0.003  -0.050   0.016  -0.015  -0.001
 -0.000   0.002   0.001  -0.178  -0.129   2.106   0.190   0.138  -0.132  -0.004  -0.003   0.005   0.028  -0.055  -0.014   0.045
  0.000  -0.123   0.001  -0.310  -0.223   0.190   0.354   0.237  -0.203  -0.009  -0.006   0.005   0.058  -0.076   0.010   0.052
  0.001  -0.158   0.001  -0.223  -0.182   0.138   0.237   0.218  -0.146  -0.006  -0.006   0.004   0.055  -0.017   0.017   0.001
  0.000  -0.002  -0.001   0.190   0.138  -0.132  -0.203  -0.146   0.165   0.005   0.004  -0.004  -0.030   0.060   0.015  -0.048
 -0.000   0.004  -0.000   0.009   0.005  -0.004  -0.009  -0.006   0.005   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.002
 -0.000   0.005  -0.000   0.005   0.006  -0.003  -0.006  -0.006   0.004   0.000   0.000  -0.000  -0.002  -0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.004  -0.003   0.005   0.005   0.004  -0.004  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001
  0.000   0.153  -0.000  -0.053  -0.050   0.028   0.058   0.055  -0.030  -0.002  -0.002   0.000   1.976   0.031  -0.005  -0.023
 -0.000  -0.174   0.000   0.070   0.016  -0.055  -0.076  -0.017   0.060   0.002  -0.000  -0.002   0.031   1.970   0.007   0.023
  0.000   0.034   0.000  -0.009  -0.015  -0.014   0.010   0.017   0.015   0.000  -0.001  -0.001  -0.005   0.007   2.001  -0.007
  0.000   0.116  -0.000  -0.048  -0.001   0.045   0.052   0.001  -0.048  -0.002   0.000   0.001  -0.023   0.023  -0.007   1.986
  0.000   0.083  -0.000   0.005  -0.007   0.075  -0.006   0.008  -0.082   0.001  -0.000   0.003  -0.016   0.018   0.000  -0.015
  0.000  -0.008  -0.000   0.022   0.014  -0.016  -0.024  -0.015   0.017   0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.000
 -0.001   0.009   0.000  -0.021  -0.016   0.014   0.022   0.017  -0.015  -0.001  -0.000   0.000   0.000  -0.009  -0.000  -0.000
  0.000  -0.002  -0.000   0.007   0.002  -0.004  -0.007  -0.002   0.004   0.000   0.000  -0.000  -0.000  -0.001  -0.009   0.001
  0.000  -0.004  -0.000   0.014   0.012  -0.010  -0.015  -0.013   0.011   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.008
  0.000  -0.001  -0.000   0.010   0.005  -0.004  -0.011  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.001  -0.000   0.003   0.002  -0.003  -0.003  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.003  -0.003   0.002   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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  -0.001  -0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.005   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.004   0.000  -0.000   0.001
  0.001  -0.001  -0.000   0.013   0.012  -0.011  -0.011  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.003
 -0.000   0.000   0.000   0.000  -0.006   0.000   0.001   0.003  -0.001  -0.000  -0.000   0.000   0.000   0.002   0.003   0.001
  0.001  -0.000  -0.000   0.011   0.006  -0.006  -0.008  -0.006   0.005   0.000   0.000  -0.000  -0.001  -0.003   0.003   0.002
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.003   0.003
  0.000  -0.000  -0.000   0.008   0.004  -0.001  -0.005  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000  -0.003
 -0.001  -0.000   0.000  -0.013  -0.006   0.007   0.010   0.006  -0.005  -0.000  -0.000   0.000  -0.004  -0.001   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  -0.000   0.001   0.002  -0.002  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.001
 -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.754  -0.001   0.277   0.246  -0.125  -0.302  -0.268   0.137   0.008   0.007  -0.004  -0.159   0.160  -0.036  -0.122
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.000   0.277  -0.000   0.095   0.080  -0.042  -0.109  -0.092   0.051   0.002   0.002  -0.001  -0.055   0.072  -0.032  -0.025
  0.000   0.246  -0.000   0.080   0.078  -0.036  -0.092  -0.085   0.043   0.002   0.002  -0.001  -0.030   0.070   0.032  -0.040
 -0.000  -0.125   0.000  -0.042  -0.036   0.026   0.051   0.043  -0.029  -0.001  -0.001   0.001   0.061  -0.016   0.015   0.054
 -0.000  -0.302   0.001  -0.109  -0.092   0.051   0.124   0.105  -0.061  -0.004  -0.003   0.002   0.060  -0.079   0.035   0.028
 -0.000  -0.268   0.001  -0.092  -0.085   0.043   0.105   0.093  -0.051  -0.003  -0.003   0.001   0.033  -0.077  -0.034   0.043
  0.000   0.137  -0.000   0.051   0.043  -0.029  -0.061  -0.051   0.031   0.002   0.001  -0.001  -0.067   0.017  -0.016  -0.059
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.004  -0.003   0.002   0.000   0.000  -0.000  -0.002   0.003  -0.001  -0.001
  0.000   0.007  -0.000   0.002   0.002  -0.001  -0.003  -0.003   0.001   0.000   0.000  -0.000  -0.001   0.003   0.001  -0.002
 -0.000  -0.004   0.000  -0.001  -0.001   0.001   0.002   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.001   0.002
 -0.001  -0.159   0.001  -0.055  -0.030   0.061   0.060   0.033  -0.067  -0.002  -0.001   0.002   0.022  -0.028   0.006   0.020
  0.000   0.160  -0.001   0.072   0.070  -0.016  -0.079  -0.077   0.017   0.003   0.003  -0.001  -0.028   0.024  -0.007  -0.022
 -0.000  -0.036   0.000  -0.032   0.032   0.015   0.035  -0.034  -0.016  -0.001   0.001   0.001   0.006  -0.007  -0.004   0.005
 -0.000  -0.122   0.001  -0.025  -0.040   0.054   0.028   0.043  -0.059  -0.001  -0.002   0.002   0.020  -0.022   0.005   0.011
 -0.000  -0.086   0.001  -0.055  -0.015  -0.007   0.060   0.016   0.007  -0.002  -0.001  -0.000   0.015  -0.016   0.003   0.012
 -0.001   0.011  -0.000   0.004   0.003  -0.002  -0.004  -0.003   0.002   0.000   0.000  -0.000   0.005   0.002   0.002  -0.000
  0.001  -0.009   0.000  -0.003  -0.003   0.001   0.003   0.003  -0.001  -0.000  -0.000   0.000   0.002   0.006   0.002   0.001
 -0.000   0.003  -0.000   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.002   0.002   0.008  -0.002
 -0.000   0.008  -0.000   0.003   0.003  -0.002  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.002   0.005
 -0.000   0.005  -0.000   0.002   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.003
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000
  0.001   0.004  -0.000  -0.000  -0.001   0.002  -0.002  -0.002   0.001   0.000   0.000  -0.000  -0.005   0.003  -0.000  -0.004
 -0.000  -0.001   0.000  -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.004  -0.004   0.000
  0.000   0.003  -0.000  -0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.004  -0.002
  0.000   0.000   0.000   0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.002  -0.004
  0.000   0.001  -0.000  -0.002  -0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.004  -0.000   0.001
 -0.001  -0.004   0.000   0.002  -0.001  -0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.005  -0.001   0.001   0.001
  0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   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


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


    FORLOC:  cpu time      0.0050: real time      0.0050
    FORNL :  cpu time      0.2679: real time      0.2687
    STRESS:  cpu time      2.9290: real time      2.9364
    FORCOR:  cpu time      0.4294: real time      0.4306
    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   984.15772   984.15772   984.15772
  Ewald    -280.91335 -2086.79772 -3190.57149  -595.80346   616.70490  -721.66225
  Hartree 22741.48498 21089.46127 20169.53649  -493.65005   613.70158  -675.24196
  E(xc)   -4580.57244 -4579.98645 -4579.57651    -0.15139    -0.04163    -0.23084
  Local  -37833.79791-34381.78585-32357.17925  1085.24790 -1224.74024  1394.27375
  n-local   437.21007   424.87849   419.64730     0.65497    -2.97836     1.68314
  augment  3758.79689  3760.40313  3761.39138     0.93279    -1.63660    -0.06119
  Kinetic 14772.46904 14789.19039 14792.51776     3.56911    -1.76224     1.32135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.16499    -0.47902    -0.07661     0.79987    -0.75259     0.08201
  in kB      -0.80250    -0.32997    -0.05277     0.55099    -0.51842     0.05649
  external pressure =       -0.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2325.89
      direct lattice vectors                 reciprocal lattice vectors
    13.605828571  0.045583840  0.053565613     0.073357266  0.041888697  0.000077820
    -6.762659021 11.843278751 -0.120081314    -0.000285287  0.084280695  0.000741635
     0.057001398 -0.126589774 14.407817160    -0.000275107  0.000546699  0.069412658

  length of vectors
    13.606010373 13.638593334 14.408486022     0.084474597  0.084284440  0.069415356


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.771E+03 0.740E+03 -.971E+02   0.773E+03 -.746E+03 0.908E+02   -.164E+01 0.607E+01 0.632E+01
   0.304E+03 -.107E+03 0.203E+03   -.296E+03 0.107E+03 -.200E+03   -.765E+01 0.125E+00 -.253E+01
   -.325E+03 0.863E+02 -.271E+03   0.317E+03 -.861E+02 0.268E+03   0.770E+01 -.260E+00 0.272E+01
   -.453E+02 -.253E+03 0.321E+03   0.440E+02 0.255E+03 -.320E+03   0.134E+01 -.216E+01 -.519E+00
   0.199E+03 0.243E+03 -.112E+03   -.198E+03 -.245E+03 0.110E+03   -.144E+01 0.205E+01 0.189E+01
   -.483E+02 -.269E+03 -.251E+03   0.473E+02 0.269E+03 0.251E+03   0.104E+01 -.541E+00 -.243E+00
   0.367E+03 0.117E+03 -.248E+03   -.374E+03 -.116E+03 0.249E+03   0.697E+01 -.162E+01 -.430E+00
   0.395E+02 0.281E+03 0.233E+03   -.387E+02 -.281E+03 -.233E+03   -.797E+00 0.631E+00 0.309E+00
   -.326E+03 -.113E+03 0.169E+03   0.333E+03 0.111E+03 -.168E+03   -.683E+01 0.191E+01 -.634E+00
   -.225E+03 -.982E+02 0.126E+03   0.228E+03 0.100E+03 -.131E+03   -.321E+01 -.222E+01 0.559E+01
   -.601E+02 0.107E+03 0.138E+03   0.585E+02 -.107E+03 -.129E+03   0.152E+01 -.537E+00 -.960E+01
   0.905E+02 -.261E+03 -.297E+03   -.879E+02 0.262E+03 0.289E+03   -.261E+01 -.811E+00 0.738E+01
   0.223E+03 0.800E+02 -.180E+03   -.226E+03 -.823E+02 0.186E+03   0.324E+01 0.230E+01 -.579E+01
   0.384E+01 0.238E+03 0.222E+03   -.740E+01 -.238E+03 -.222E+03   0.358E+01 -.521E+00 -.361E+00
   -.244E+03 -.189E+03 0.179E+03   0.237E+03 0.184E+03 -.177E+03   0.701E+01 0.546E+01 -.174E+01
   0.238E+02 0.348E+03 0.121E+03   -.157E+02 -.348E+03 -.125E+03   -.811E+01 -.380E-01 0.387E+01
   -.924E+02 0.755E+02 -.116E+03   0.949E+02 -.827E+02 0.124E+03   -.252E+01 0.717E+01 -.734E+01
   -.288E+03 0.122E+03 -.199E+03   0.288E+03 -.123E+03 0.189E+03   0.215E+00 0.168E+01 0.105E+02
   0.287E+03 -.112E+03 0.247E+03   -.286E+03 0.113E+03 -.236E+03   -.715E+00 -.153E+01 -.104E+02
   0.203E+03 -.275E+02 0.949E+02   -.207E+03 0.342E+02 -.102E+03   0.335E+01 -.670E+01 0.711E+01
   0.883E+01 -.359E+03 -.128E+03   -.171E+02 0.360E+03 0.133E+03   0.823E+01 -.962E+00 -.450E+01
   0.164E+03 0.182E+03 -.194E+03   -.157E+03 -.176E+03 0.192E+03   -.664E+01 -.546E+01 0.197E+01
   -.705E+02 -.238E+03 -.104E+03   0.739E+02 0.238E+03 0.104E+03   -.332E+01 0.735E+00 0.600E+00
   0.122E+03 0.399E+02 -.563E+02   -.121E+03 -.361E+02 0.555E+02   -.919E+00 -.384E+01 0.920E+00
   0.937E+02 0.654E+02 -.826E+02   -.909E+02 -.703E+02 0.805E+02   -.291E+01 0.513E+01 0.204E+01
   -.527E+02 -.134E+03 0.453E+01   0.569E+02 0.134E+03 -.854E+01   -.413E+01 -.572E+00 0.457E+01
   0.828E+02 -.772E+02 0.118E+03   -.829E+02 0.777E+02 -.116E+03   0.130E+00 -.448E+00 -.184E+01
   0.937E+02 -.695E+02 0.569E+02   -.937E+02 0.684E+02 -.631E+02   0.664E-01 0.670E+00 0.645E+01
   0.226E+02 0.129E+02 -.886E+02   -.244E+02 -.121E+02 0.942E+02   0.187E+01 -.626E+00 -.588E+01
   -.119E+03 0.763E+02 -.789E+02   0.119E+03 -.768E+02 0.774E+02   0.617E-01 0.492E+00 0.157E+01
   -.578E+02 0.742E+02 -.142E+03   0.607E+02 -.706E+02 0.139E+03   -.311E+01 -.372E+01 0.246E+01
   0.952E+02 0.137E+03 0.985E+02   -.993E+02 -.138E+03 -.948E+02   0.420E+01 0.850E+00 -.409E+01
   -.809E+02 -.600E+02 0.115E+03   0.780E+02 0.649E+02 -.114E+03   0.295E+01 -.518E+01 -.202E+01
   -.363E+02 0.114E+03 0.774E+02   0.363E+02 -.111E+03 -.805E+02   0.146E-01 -.321E+01 0.322E+01
   -.135E+03 -.372E+02 0.512E+02   0.134E+03 0.334E+02 -.502E+02   0.885E+00 0.388E+01 -.935E+00
   0.595E+02 -.952E+02 0.118E+03   -.626E+02 0.920E+02 -.116E+03   0.334E+01 0.338E+01 -.249E+01
   0.788E+01 -.142E+03 -.121E+03   -.727E+01 0.139E+03 0.124E+03   -.686E+00 0.301E+01 -.327E+01
   -.179E+03 0.249E+02 -.236E+03   0.193E+03 -.589E+02 0.242E+03   -.140E+02 0.341E+02 -.667E+01
   -.205E+03 0.221E+03 -.116E+03   0.223E+03 -.236E+03 0.114E+03   -.181E+02 0.158E+02 0.229E+01
   0.997E+02 -.146E+03 -.238E+03   -.786E+02 0.160E+03 0.257E+03   -.211E+02 -.142E+02 -.192E+02
   -.889E+02 -.137E+03 0.279E+03   0.114E+03 0.132E+03 -.294E+03   -.254E+02 0.535E+01 0.154E+02
   0.264E+03 0.713E+02 0.328E+03   -.269E+03 -.596E+02 -.353E+03   0.570E+01 -.117E+02 0.250E+02
   0.165E+02 -.105E+03 -.262E+03   0.975E+01 0.117E+03 0.280E+03   -.263E+02 -.116E+02 -.180E+02
   -.141E+03 -.177E+03 0.277E+03   0.167E+03 0.165E+03 -.291E+03   -.263E+02 0.118E+02 0.142E+02
   0.290E+02 -.620E+02 -.176E+03   -.374E+02 0.670E+02 0.179E+03   0.844E+01 -.509E+01 -.307E+01
   0.162E+03 -.535E+02 0.201E+03   -.176E+03 0.879E+02 -.207E+03   0.139E+02 -.345E+02 0.658E+01
   0.196E+03 -.218E+03 0.122E+03   -.214E+03 0.234E+03 -.121E+03   0.182E+02 -.160E+02 -.146E+01
   -.189E+03 -.467E+02 -.181E+03   0.194E+03 0.350E+02 0.207E+03   -.575E+01 0.117E+02 -.252E+02
   -.561E+02 -.929E+02 0.244E+03   0.751E+02 0.755E+02 -.266E+03   -.192E+02 0.176E+02 0.221E+02
   0.994E+02 0.548E+02 -.271E+03   -.115E+03 -.350E+02 0.296E+03   0.159E+02 -.200E+02 -.245E+02
   -.101E+02 0.123E+03 0.305E+03   -.164E+02 -.134E+03 -.324E+03   0.267E+02 0.112E+02 0.185E+02
   0.485E+02 0.151E+03 -.227E+03   -.738E+02 -.146E+03 0.243E+03   0.255E+02 -.543E+01 -.165E+02
   -.252E+02 0.447E+02 0.136E+03   0.338E+02 -.491E+02 -.139E+03   -.856E+01 0.433E+01 0.286E+01
   0.150E+03 0.121E+03 -.305E+03   -.177E+03 -.109E+03 0.318E+03   0.276E+02 -.124E+02 -.128E+02
   -.875E+02 0.150E+03 0.212E+03   0.666E+02 -.165E+03 -.230E+03   0.208E+02 0.144E+02 0.183E+02
   -.161E+03 -.205E+03 0.129E+02   0.148E+03 0.224E+03 0.514E+00   0.129E+02 -.189E+02 -.135E+02
   -.951E+02 -.117E+03 -.200E+03   0.935E+02 0.117E+03 0.213E+03   0.162E+01 -.115E+00 -.134E+02
   0.386E+03 -.744E+02 0.171E+03   -.414E+03 0.606E+02 -.174E+03   0.281E+02 0.139E+02 0.269E+01
   -.111E+03 0.323E+03 0.257E+02   0.134E+03 -.334E+03 -.124E+02   -.233E+02 0.116E+02 -.134E+02
   -.299E+03 -.334E+03 0.170E+03   0.308E+03 0.364E+03 -.165E+03   -.920E+01 -.298E+02 -.538E+01
   0.373E+03 -.140E+02 0.398E+02   -.401E+03 -.460E+01 -.282E+02   0.280E+02 0.186E+02 -.116E+02
   -.916E+02 0.446E+02 0.652E+01   0.124E+03 -.501E+02 -.719E+01   -.330E+02 0.550E+01 0.660E+00
   0.453E+03 0.556E+02 -.136E+03   -.475E+03 -.598E+02 0.144E+03   0.220E+02 0.419E+01 -.779E+01
   -.159E+02 0.361E+03 -.170E+03   0.329E+02 -.376E+03 0.196E+03   -.171E+02 0.153E+02 -.264E+02
   0.590E+02 -.332E+03 0.379E+02   -.818E+02 0.343E+03 -.521E+02   0.230E+02 -.116E+02 0.143E+02
   -.400E+03 -.139E+02 0.110E+03   0.422E+03 0.171E+02 -.119E+03   -.221E+02 -.316E+01 0.852E+01
   0.253E+03 -.277E+03 -.181E+03   -.291E+03 0.287E+03 0.184E+03   0.376E+02 -.986E+01 -.352E+01
   0.290E+02 -.383E+03 0.156E+03   -.467E+02 0.399E+03 -.182E+03   0.178E+02 -.163E+02 0.258E+02
   -.402E+03 0.737E+02 -.192E+03   0.430E+03 -.595E+02 0.195E+03   -.275E+02 -.142E+02 -.320E+01
   -.366E+03 0.922E+01 -.198E+02   0.394E+03 0.108E+02 0.983E+01   -.279E+02 -.201E+02 0.100E+02
   0.366E+03 0.314E+03 -.363E+02   -.375E+03 -.344E+03 0.305E+02   0.849E+01 0.301E+02 0.583E+01
   0.999E+02 0.186E+03 -.583E+02   -.863E+02 -.205E+03 0.457E+02   -.137E+02 0.193E+02 0.127E+02
   0.903E+02 0.126E+03 0.174E+03   -.889E+02 -.127E+03 -.187E+03   -.138E+01 0.650E+00 0.129E+02
   0.943E+02 -.322E+03 -.262E+03   -.739E+02 0.343E+03 0.274E+03   -.205E+02 -.217E+02 -.116E+02
   -.783E+02 -.287E+03 -.402E+03   0.835E+02 0.298E+03 0.423E+03   -.521E+01 -.119E+02 -.217E+02
   0.190E+03 0.168E+03 -.290E+03   -.216E+03 -.155E+03 0.310E+03   0.263E+02 -.134E+02 -.207E+02
   0.103E+02 0.186E+03 0.342E+03   -.353E+02 -.193E+03 -.366E+03   0.252E+02 0.741E+01 0.247E+02
   0.284E+02 -.227E+03 0.423E+03   -.260E+02 0.225E+03 -.453E+03   -.239E+01 0.240E+01 0.305E+02
   0.863E+01 0.240E+03 -.355E+03   -.111E+02 -.237E+03 0.385E+03   0.251E+01 -.288E+01 -.303E+02
   -.143E+03 0.241E+03 0.169E+03   0.124E+03 -.263E+03 -.181E+03   0.195E+02 0.214E+02 0.126E+02
   0.207E+03 -.414E+02 -.411E+03   -.214E+03 0.499E+02 0.431E+03   0.681E+01 -.852E+01 -.199E+02
   -.184E+03 0.481E+02 0.385E+03   0.190E+03 -.572E+02 -.405E+03   -.597E+01 0.918E+01 0.200E+02
   -.229E+03 -.163E+03 0.278E+03   0.255E+03 0.150E+03 -.300E+03   -.263E+02 0.133E+02 0.216E+02
   -.204E+02 -.206E+03 -.196E+03   0.451E+02 0.214E+03 0.219E+03   -.249E+02 -.834E+01 -.240E+02
   0.832E+02 0.309E+03 0.372E+03   -.883E+02 -.322E+03 -.392E+03   0.508E+01 0.127E+02 0.203E+02
   0.224E+03 -.523E+02 0.304E+03   -.222E+03 0.769E+02 -.321E+03   -.206E+01 -.247E+02 0.163E+02
   -.211E+02 0.821E+01 -.324E+03   0.126E+02 -.302E+02 0.345E+03   0.843E+01 0.220E+02 -.213E+02
   0.157E+03 -.111E+02 0.271E+03   -.150E+03 0.328E+02 -.292E+03   -.688E+01 -.216E+02 0.210E+02
   0.120E+03 0.100E+03 0.367E+03   -.110E+03 -.944E+02 -.389E+03   -.979E+01 -.605E+01 0.220E+02
   -.131E+03 -.115E+03 -.387E+03   0.123E+03 0.109E+03 0.409E+03   0.878E+01 0.606E+01 -.221E+02
   -.247E+03 0.550E+02 -.271E+03   0.245E+03 -.797E+02 0.288E+03   0.178E+01 0.247E+02 -.170E+02
   0.313E+03 -.327E+03 -.142E+03   -.337E+03 0.348E+03 0.134E+03   0.245E+02 -.207E+02 0.827E+01
   0.153E+03 -.419E+03 0.616E+02   -.158E+03 0.440E+03 -.645E+02   0.526E+01 -.205E+02 0.289E+01
   0.123E+03 0.277E+03 -.245E+02   -.126E+03 -.292E+03 0.276E+01   0.250E+01 0.150E+02 0.218E+02
   -.893E+02 -.937E+02 -.119E+03   0.931E+02 0.962E+02 0.113E+03   -.378E+01 -.250E+01 0.558E+01
   0.163E+03 0.207E+03 -.879E+02   -.174E+03 -.210E+03 0.631E+02   0.110E+02 0.277E+01 0.249E+02
   0.325E+03 0.305E+03 0.399E+02   -.342E+03 -.319E+03 -.488E+02   0.168E+02 0.136E+02 0.900E+01
   -.324E+03 0.363E+02 -.108E+03   0.347E+03 -.368E+02 0.854E+02   -.229E+02 0.420E+00 0.229E+02
   -.385E+03 -.431E+02 -.481E+02   0.406E+03 0.498E+02 0.244E+02   -.216E+02 -.675E+01 0.237E+02
   0.105E+03 -.237E+03 -.805E+01   -.113E+03 0.245E+03 -.197E+02   0.832E+01 -.826E+01 0.276E+02
   0.331E+03 0.283E+02 0.740E+02   -.354E+03 -.348E+02 -.502E+02   0.229E+02 0.647E+01 -.239E+02
   -.267E+02 0.247E+03 0.690E+02   0.341E+02 -.254E+03 -.415E+02   -.744E+01 0.735E+01 -.275E+02
   0.244E+03 0.257E+02 0.192E+03   -.250E+03 -.263E+02 -.187E+03   0.664E+01 0.581E+00 -.452E+01
   0.318E+03 -.461E+02 0.705E+02   -.340E+03 0.458E+02 -.469E+02   0.217E+02 0.290E+00 -.235E+02
   -.328E+03 0.319E+03 0.978E+02   0.351E+03 -.341E+03 -.893E+02   -.234E+02 0.213E+02 -.848E+01
   -.170E+03 0.422E+03 -.548E+02   0.177E+03 -.442E+03 0.579E+02   -.633E+01 0.201E+02 -.312E+01
   -.134E+03 -.203E+03 0.111E+03   0.144E+03 0.204E+03 -.863E+02   -.101E+02 -.693E+00 -.246E+02
   -.305E+03 -.325E+03 -.119E+03   0.322E+03 0.339E+03 0.128E+03   -.170E+02 -.137E+02 -.968E+01
   -.153E+03 -.264E+03 0.557E+02   0.156E+03 0.278E+03 -.337E+02   -.360E+01 -.139E+02 -.221E+02
 -----------------------------------------------------------------------------------------------
   -.657E+01 0.342E+01 0.230E+01   0.313E-12 0.114E-11 -.151E-11   0.672E+01 -.372E+01 -.248E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77328      6.36163     10.31900         0.001459      0.012136      0.012894
     -1.26755      2.60867     12.81297         0.004503     -0.011623      0.012284
      8.16388      9.14894      1.50137        -0.002977      0.003040     -0.017590
      3.00238      7.85071      7.84808        -0.016270     -0.004668     -0.010951
      3.88019      3.94185      6.42805        -0.013828     -0.013375      0.034090
     -1.20983     10.42408     11.21507         0.008979     -0.009434     -0.003585
      4.94624      9.08021      1.33011        -0.008087      0.068294     -0.040073
      8.12334      1.33003      3.12119        -0.023869      0.016855     -0.014816
      1.95816      2.66454     12.94116         0.004349     -0.042076      0.011332
     -3.64660     11.62399     12.96244         0.023781     -0.015429     -0.010632
      5.41527      8.95780     12.69184        -0.008956      0.000067     -0.019031
      1.49294      2.80682      1.57707         0.005840     -0.007936      0.002773
     10.54991      0.12142      1.35367        -0.016983      0.024042      0.002347
     -1.49125      5.22282      7.95721         0.016017      0.002769     -0.027540
      9.63632      3.94206      3.23378         0.000501      0.001837     -0.006481
      5.09591      1.13052      3.28336        -0.003691     -0.018105     -0.018375
      1.71889      5.12612     11.14082         0.014480      0.009635      0.004016
      8.40833      1.13464      6.21352         0.000560      0.005944     -0.015141
     -1.52510     10.66857      8.12658        -0.000638     -0.000483      0.026639
      5.18295      6.60967      3.12462        -0.008384     -0.007063     -0.000207
      1.79969     10.62369     11.03457        -0.009138      0.001618      0.027522
     -2.73016      7.81861     11.07810         0.002382      0.002229      0.006958
      8.38425      6.55818      6.36540        -0.009761     -0.002979      0.014405
     -1.39274      5.07547     11.13290        -0.112907      0.060037      0.001599
      5.31314      1.32157      6.51021         0.015898      0.029546     -0.086243
      5.29541      6.63601      6.37429         0.264516     -0.006449      0.350834
     -3.02982      7.90349      8.01050        -0.012852      0.003115     -0.047296
      3.64930      3.88586      3.26873         0.006670     -0.417443     -0.005347
      3.23223      7.87025     11.00729         0.012763      0.236873      0.034904
      9.91081      3.88750      6.32398         0.004665      0.028026     -0.015881
     -4.03879     11.81982      1.70429        -0.033915      0.033508      0.046143
      1.58125      5.16253      7.89130        -0.090892     -0.025896     -0.182023
      1.55828     10.46297      7.81045        -0.071768     -0.000906     -0.006153
     -5.09875      8.97933     12.90418         0.036233     -0.025439     -0.037297
      8.30490      6.67427      3.17705         0.181525     -0.095716      0.046324
     10.93234     -0.06009     12.59469         0.062483     -0.000587     -0.073676
     11.99883      2.76919      1.40158        -0.052397      0.020019      0.020522
     11.92219      1.26271      1.52158        -0.001637     -0.017367      0.009425
     -1.34026      8.79793     11.05691        -0.001920     -0.002965      0.000166
      0.03529      5.38733     11.54816         0.060862      0.007009      0.014569
     -1.93933      6.86895      7.64980         0.008271     -0.006183     -0.005431
      2.12231      6.54875      7.40843         0.025139      0.036844     -0.001517
      6.77987      1.51891      6.82621        -0.014681     -0.010232     -0.004216
      5.14604     10.63174     12.21941        -0.014814      0.020629      0.001845
      6.59788      9.21642      1.48896        -0.013081     -0.005388      0.002607
     -5.02512     10.48556     12.79134         0.000764      0.022448     -0.003796
      8.24858      2.95916      3.24359        -0.001378     -0.007066      0.003424
      4.75570      5.24939      6.85244         0.008724      0.015342      0.001106
      4.45153      2.69937      2.79921        -0.121150      0.182776      0.042662
      2.51978      9.08015     11.54055         0.058624     -0.099474     -0.035328
      0.09239     10.27787      7.48193         0.063026      0.006462      0.001702
      8.82794      4.91984      6.70220         0.004551     -0.007924      0.012092
      0.29888      2.55093     12.81034         0.009740      0.006159     -0.000892
      1.73209      1.11726      2.03663         0.013261     -0.026510      0.002076
      6.87727      6.35572      2.77035        -0.123108     -0.013228     -0.022325
     10.99688      3.51434      2.24273         0.027650     -0.018570     -0.015395
     -2.28305     10.91763     12.28269        -0.027562      0.010092      0.029229
     -1.85905      3.75355     11.80664         0.002969      0.006297     -0.001109
     11.15646      4.12120      7.17733         0.002023      0.000183      0.009227
      4.44754      7.70949      7.11945        -0.013699     -0.000185     -0.000320
      4.68315      0.18302      7.27095        -0.015087     -0.023046      0.005826
      4.72511      7.92253     11.37667        -0.007306     -0.028506     -0.011865
      4.49532      7.90302      2.31298        -0.007203     -0.066114      0.056497
      3.83692     -0.00344      2.85897        -0.024734     -0.034873     -0.007900
     -4.26088      7.66947      7.13468         0.032391      0.011568      0.013088
      2.41012      3.82225     11.93054         0.004778      0.063948     -0.045213
      2.19453      3.78997      2.87232         0.005430      0.018930      0.017429
      9.80529     -0.06093     11.57434        -0.007529      0.010650     -0.008892
      8.75220      8.00688      2.51033         0.001511      0.007036     -0.008459
      2.19001     11.62847      7.09459         0.010652      0.001723     -0.003203
      2.42753      4.09159      7.15155         0.012446      0.013883      0.009647
     -4.08106      8.23418     12.08552        -0.030009      0.022422      0.013756
      9.18870      0.81734      2.05083         0.013203     -0.003390     -0.020365
     -0.20482      3.20606      1.65940         0.036869      0.007453      0.005793
      0.27589     10.82549     11.69349         0.021208      0.005835      0.005180
     -2.34527      6.16339     11.56303         0.061781     -0.076240     -0.011678
      0.17227      5.03072      7.39710         0.073844      0.006445      0.029276
      2.29241      9.16048      7.26204         0.017127     -0.023791     -0.002622
      4.58125      2.63676      7.02657         0.003725      0.000038     -0.005041
      7.10770      8.54439     12.60493        -0.015406     -0.003718     -0.003165
      4.31497     10.45674      1.79296         0.007499     -0.038987      0.000812
      2.56926      1.27276     12.49357        -0.003743      0.033293      0.003284
      9.25930      5.59480      2.72539        -0.082626      0.101106      0.017085
      6.70830      6.78349      6.85552        -0.225450     -0.015303     -0.066536
      6.63616      0.90209      2.66796        -0.007685     -0.005739     -0.010213
     -2.51231      9.29473      7.70271        -0.003101     -0.008230      0.003840
      2.59590      6.59792     11.46748        -0.079237     -0.146853      0.044909
      4.27756      5.16648      2.81415         0.117792      0.240544     -0.055702
     11.72927      1.25518     12.31975        -0.008625     -0.021364     -0.008929
     -4.82114     10.49700      1.98668        -0.017087     -0.008567      0.004239
      9.39830      2.49928      6.64545        -0.007994     -0.017861      0.002951
     11.70857      3.03596     14.31985         0.004978     -0.009999     -0.013396
     -1.48653     11.08271      9.75637         0.006164      0.002973     -0.024758
     -1.46424      4.81991      9.63394         0.006633      0.007760      0.035834
      3.18224      7.90407      9.43209        -0.016671     -0.002871     -0.017049
      5.01779      1.22519      5.03783         0.016430      0.003315      0.050530
      4.72323      8.59256     14.19343        -0.001674     -0.000217      0.009790
     -3.47073     11.79524      0.31197         0.004107     -0.008363     -0.040493
     10.29960      4.06575      4.86340        -0.005213      0.006638      0.020988
      5.09059      6.78710      4.90480        -0.038388      0.011509     -0.276212
     -3.43656      7.72253      9.46447         0.000413     -0.008784      0.016697
      1.76920      5.01459      9.36296         0.018629      0.005824      0.169265
      3.65485      3.90443      4.85457         0.013791      0.015806     -0.010758
     10.39108     -0.05395     13.99628        -0.016087      0.008937      0.072007
     -4.83590      8.70594     -0.01226        -0.005121      0.004070      0.030096
      8.41835      0.70103      4.58926         0.002068     -0.007289      0.027337
      1.84467     10.50516      9.28725        -0.000121     -0.000245     -0.000529
      2.19096      3.16274      0.07030         0.008580      0.004330     -0.003779
      8.39696      6.91729      4.67604         0.001181     -0.008818     -0.066448
 -----------------------------------------------------------------------------------
    total drift:                                0.148067     -0.298093     -0.180447


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.72554106 eV

  energy  without entropy=    -1006.72554106  energy(sigma->0) =    -1006.72554106
 


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


    POTLOK:  cpu time      2.3019: real time      2.3074


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


 stress matrix after NEB project (eV)
     -1.16499      0.79869      0.08201
      0.79987     -0.47902     -0.74867
      0.08189     -0.75259     -0.07661
  FORCES: max atom, RMS     0.439425    0.097386
  FORCE total and by dimension    1.016736    0.417443
  Stress total and by dimension    2.002643    1.164993


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


    WAVPRE:  cpu time     11.9821: real time     12.2537
    FEWALD:  cpu time      0.0018: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46319.02 KBytes
  max/ min on nodes  :       1735.77       1033.32

    ORTHCH:  cpu time      0.1712: real time      0.1716
    POTLOK:  cpu time      2.3652: real time      2.3708
    EDDIAG:  cpu time      0.4973: real time      0.4986
     LOOP+:  cpu time   1182.0769: real time   1185.3079


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




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


    TRIAL :  cpu time      2.6363: real time      2.6426
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6441: real time      2.6503

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2131347E-01  (-0.1686269E+00)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3234035 magnetization       0.0410034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64007.05695428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13831076
  PAW double counting   =     84572.41059018   -92007.33264783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.18286251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.70421810 eV

  energy without entropy =    -1006.70421810  energy(sigma->0) =    -1006.70421810


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




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


    TRIAL :  cpu time      3.5928: real time      3.6013
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5939: real time      3.6027

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.2190747E-01  (-0.2190065E-01)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3234035 magnetization       0.0410034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64007.05695428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13831076
  PAW double counting   =     84572.41059018   -92007.33264783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.20476998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72612557 eV

  energy without entropy =    -1006.72612557  energy(sigma->0) =    -1006.72612557


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




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


    TRIAL :  cpu time      3.3858: real time      3.3939
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3868: real time      3.3952

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) :-0.5342538E-03  (-0.5339880E-03)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3234035 magnetization       0.0410034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64007.05695428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13831076
  PAW double counting   =     84572.41059018   -92007.33264783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.20530423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72665983 eV

  energy without entropy =    -1006.72665983  energy(sigma->0) =    -1006.72665983


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




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


    TRIAL :  cpu time      3.4249: real time      3.4331
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4260: real time      3.4345

 eigenvalue-minimisations  :  3910
 total energy-change (2. order) :-0.6157914E-04  (-0.6156749E-04)
 number of electron     771.0000012 magnetization       1.0000000
 augmentation part      164.3234035 magnetization       0.0410034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64007.05695428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13831076
  PAW double counting   =     84572.41059018   -92007.33264783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.20536581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72672140 eV

  energy without entropy =    -1006.72672140  energy(sigma->0) =    -1006.72672140


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




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


    TRIAL :  cpu time      2.7358: real time      2.7423
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      2.8960: real time      2.9030

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.8210758E-05  (-0.8209005E-05)
 number of electron     771.0000008 magnetization       1.0000000
 augmentation part      164.2706470 magnetization       0.0147672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64007.05695428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.13831076
  PAW double counting   =     84572.41059018   -92007.33264783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.20537402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72672962 eV

  energy without entropy =    -1006.72672962  energy(sigma->0) =    -1006.72672962


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




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


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.7683: real time      1.7725
    TRIAL :  cpu time      1.8752: real time      1.8798
    CORREC:  cpu time      3.1488: real time      3.1565
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4123: real time      7.4304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1361145E-01  (-0.5398046E-03)
 number of electron     771.0000008 magnetization       1.0000000
 augmentation part      164.2776315 magnetization       0.0150893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -63997.17664995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55744328
  PAW double counting   =     84594.46547262   -92028.22325411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21789.65547558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71311817 eV

  energy without entropy =    -1006.71311817  energy(sigma->0) =    -1006.71311817


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




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


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8131: real time      1.8174
    TRIAL :  cpu time      1.8364: real time      1.8410
    CORREC:  cpu time      3.1547: real time      3.1624
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.4184: real time      7.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5327645E-03  (-0.3771747E-02)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2987144 magnetization       0.0181691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -63998.56706138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62020879
  PAW double counting   =     84595.16812010   -92029.50428768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21787.74997635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71365093 eV

  energy without entropy =    -1006.71365093  energy(sigma->0) =    -1006.71365093


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




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


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8462: real time      1.8506
    TRIAL :  cpu time      1.9414: real time      1.9463
    CORREC:  cpu time      3.2280: real time      3.2359
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6311: real time      7.6501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3934922E-02  (-0.3813751E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2955614 magnetization       0.0170418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64003.82715724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98051372
  PAW double counting   =     84584.82623764   -92019.39633695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.62018860
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71758585 eV

  energy without entropy =    -1006.71758585  energy(sigma->0) =    -1006.71758585


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




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


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.8361: real time      1.8404
    TRIAL :  cpu time      1.9033: real time      1.9080
    CORREC:  cpu time      3.1566: real time      3.1643
    CHARGE:  cpu time      0.1619: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      7.5237: real time      7.5424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3715794E-03  (-0.4817501E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2967048 magnetization       0.0151311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64003.35718381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96977533
  PAW double counting   =     84583.38360494   -92017.49169739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.54180208
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71795743 eV

  energy without entropy =    -1006.71795743  energy(sigma->0) =    -1006.71795743


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




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


    POTLOK:  cpu time      0.4752: real time      0.4764
    SETDIJ:  cpu time      1.8137: real time      1.8180
    TRIAL :  cpu time      1.8438: real time      1.8485
    CORREC:  cpu time      3.2522: real time      3.2601
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5365: real time      7.5553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3818628E-03  (-0.3243652E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2925283 magnetization       0.0147784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64003.78782233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98676340
  PAW double counting   =     84583.71591396   -92017.83407417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.11846574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71833930 eV

  energy without entropy =    -1006.71833930  energy(sigma->0) =    -1006.71833930


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




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


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.8436: real time      1.8480
    TRIAL :  cpu time      1.8458: real time      1.8506
    CORREC:  cpu time      3.1825: real time      3.1903
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.4926: real time      7.5117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2233811E-03  (-0.2032561E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2863090 magnetization       0.0154153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64003.35724136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96187811
  PAW double counting   =     84584.18551747   -92018.05961489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.76844759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71856268 eV

  energy without entropy =    -1006.71856268  energy(sigma->0) =    -1006.71856268


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




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


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8243: real time      1.8286
    TRIAL :  cpu time      1.9148: real time      1.9196
    CORREC:  cpu time      3.2382: real time      3.2461
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5940: real time      7.6130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1385923E-03  (-0.2453658E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2819194 magnetization       0.0163783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.62007607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92299295
  PAW double counting   =     84584.70210245   -92018.30644023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.73662596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71870127 eV

  energy without entropy =    -1006.71870127  energy(sigma->0) =    -1006.71870127


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




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


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8201: real time      1.8244
    TRIAL :  cpu time      1.8731: real time      1.8778
    CORREC:  cpu time      3.1806: real time      3.1885
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.4953: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575081E-03  (-0.1138950E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2794460 magnetization       0.0163910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.39752490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90048804
  PAW double counting   =     84586.35623323   -92020.06082101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.83657972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71885878 eV

  energy without entropy =    -1006.71885878  energy(sigma->0) =    -1006.71885878


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




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


    POTLOK:  cpu time      0.4652: real time      0.4663
    SETDIJ:  cpu time      1.8333: real time      1.8423
    TRIAL :  cpu time      1.8794: real time      1.8842
    CORREC:  cpu time      3.2336: real time      3.2414
    CHARGE:  cpu time      0.1651: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      7.5775: real time      7.6010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003279E-03  (-0.7993822E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2782106 magnetization       0.0161219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.16132775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88656026
  PAW double counting   =     84586.78900419   -92020.51508637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.03745502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71895911 eV

  energy without entropy =    -1006.71895911  energy(sigma->0) =    -1006.71895911


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




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


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8287: real time      1.8330
    TRIAL :  cpu time      1.8354: real time      1.8400
    CORREC:  cpu time      3.2207: real time      3.2286
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5055: real time      7.5248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067716E-03  (-0.9457048E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2785133 magnetization       0.0159306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.00456640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88013750
  PAW double counting   =     84586.72647308   -92020.48871446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.15174117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71906588 eV

  energy without entropy =    -1006.71906588  energy(sigma->0) =    -1006.71906588


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




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


    POTLOK:  cpu time      0.4737: real time      0.4749
    SETDIJ:  cpu time      1.8147: real time      1.8191
    TRIAL :  cpu time      1.8803: real time      1.8850
    CORREC:  cpu time      3.2751: real time      3.2831
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5962: real time      7.6152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548416E-03  (-0.5449438E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2784568 magnetization       0.0162449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.13194872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88744278
  PAW double counting   =     84586.63059514   -92020.57572285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.84893265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71922072 eV

  energy without entropy =    -1006.71922072  energy(sigma->0) =    -1006.71922072


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




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


    POTLOK:  cpu time      0.4680: real time      0.4691
    SETDIJ:  cpu time      1.8241: real time      1.8284
    TRIAL :  cpu time      1.9522: real time      1.9570
    CORREC:  cpu time      3.2122: real time      3.2200
    CHARGE:  cpu time      0.1626: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time      7.6199: real time      7.6388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012654E-03  (-0.4693071E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2771239 magnetization       0.0168145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.22674290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89451168
  PAW double counting   =     84586.21363908   -92020.19723642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.72283900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71932198 eV

  energy without entropy =    -1006.71932198  energy(sigma->0) =    -1006.71932198


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




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


    POTLOK:  cpu time      0.4695: real time      0.4707
    SETDIJ:  cpu time      1.8765: real time      1.8809
    TRIAL :  cpu time      1.8354: real time      1.8401
    CORREC:  cpu time      3.2128: real time      3.2206
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5460: real time      7.5645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8237653E-04  (-0.3571168E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769645 magnetization       0.0170587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.21311661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89941411
  PAW double counting   =     84585.21278505   -92019.03823177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.89960074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71940436 eV

  energy without entropy =    -1006.71940436  energy(sigma->0) =    -1006.71940436


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




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


    POTLOK:  cpu time      0.4678: real time      0.4689
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      1.8420: real time      1.8467
    CORREC:  cpu time      3.1882: real time      3.1960
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5038: real time      7.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5606392E-04  (-0.2142294E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769349 magnetization       0.0168268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.45109617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91454422
  PAW double counting   =     84584.40663527   -92018.15778763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.75110169
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71946042 eV

  energy without entropy =    -1006.71946042  energy(sigma->0) =    -1006.71946042


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




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


    POTLOK:  cpu time      0.5318: real time      0.5331
    SETDIJ:  cpu time      1.8472: real time      1.8516
    TRIAL :  cpu time      1.9484: real time      1.9533
    CORREC:  cpu time      3.1667: real time      3.1749
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6460: real time      7.6651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2037003E-04  (-0.8983131E-05)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2767500 magnetization       0.0165733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.56922966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92226195
  PAW double counting   =     84583.99147743   -92017.69856042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.68477568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71948079 eV

  energy without entropy =    -1006.71948079  energy(sigma->0) =    -1006.71948079


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




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


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8293: real time      1.8337
    TRIAL :  cpu time      1.8418: real time      1.8463
    CORREC:  cpu time      3.2025: real time      3.2104
    EDDIAG:  cpu time      0.4997: real time      0.5009
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.9918: real time      8.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177279E-05  (-0.6247431E-05)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769015 magnetization       0.0164303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.45761304
  Ewald energy   TEWEN  =     -5558.41510906
  -Hartree energ DENC   =    -64002.56145018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92314478
  PAW double counting   =     84583.80480738   -92017.47355304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.73177649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.71948197 eV

  energy without entropy =    -1006.71948197  energy(sigma->0) =    -1006.71948197


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


  average scaling for gradient   0.2504


 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 -86.2658       2 -53.6312       3 -53.6248       4 -55.0910       5 -54.9931
       6 -50.9958       7 -51.6453       8 -50.9716       9 -51.6463      10-104.3949
      11-105.5887      12-105.3145      13-104.3902      14-106.1949      15-105.1981
      16-105.2154      17-105.7612      18-105.2567      19-105.2846      20-105.6134
      21-105.3044      22-105.1962      23-106.1822      24 -85.3467      25 -85.4196
      26 -86.4705      27 -84.9256      28 -85.4501      29 -85.8351      30 -84.9196
      31 -84.9504      32 -86.5462      33 -85.4555      34 -84.9727      35 -85.3287
      36 -85.0006      37 -84.9159      38-124.8128      39-123.2810      40-125.4744
      41-125.3867      42-127.4380      43-125.4244      44-125.1783      45-124.9117
      46-124.8486      47-123.2505      48-127.3327      49-125.4293      50-125.6657
      51-125.4560      52-125.3732      53-124.9031      54-125.0819      55-125.4476
      56-125.1232      57-123.0263      58-126.1784      59-125.3099      60-127.2907
      61-125.3512      62-126.1322      63-123.6118      64-125.0247      65-125.3118
      66-123.6820      67-125.3532      68-125.0431      69-126.1746      70-125.3704
      71-127.3165      72-125.1477      73-122.9934      74-125.0989      75-123.2203
      76-125.2861      77-126.3351      78-126.7537      79-126.7263      80-125.2370
      81-123.2679      82-123.2691      83-125.2659      84-126.2897      85-123.1639
      86-125.1185      87-125.7497      88-125.4626      89-126.0332      90-126.0136
      91-125.1083      92-125.9238      93-123.2184      94-125.6530      95-127.1517
      96-125.4915      97-123.6653      98-124.8613      99-125.0234     100-126.1923
     101-125.0015     102-126.3473     103-126.9118     104-124.8846     105-125.9409
     106-123.1959     107-125.5559     108-123.5573     109-125.6249
 
 
 
 E-fermi :   1.1193     XC(G=0):  -6.6301     alpha+bet : -6.0481

 Fermi energy:         1.1192687899

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0442      1.00000
      2    -140.9463      1.00000
      3    -139.5765      1.00000
      4    -139.5691      1.00000
      5    -137.5797      1.00000
      6    -137.5789      1.00000
      7    -136.9291      1.00000
      8    -136.9060      1.00000
      9    -113.6059      1.00000
     10    -107.0182      1.00000
     11    -107.0068      1.00000
     12    -106.5849      1.00000
     13    -106.4383      1.00000
     14    -106.4143      1.00000
     15    -106.1384      1.00000
     16    -106.1252      1.00000
     17    -106.1081      1.00000
     18    -106.0814      1.00000
     19    -106.0371      1.00000
     20    -106.0240      1.00000
     21    -106.0214      1.00000
     22    -105.2155      1.00000
     23    -105.2122      1.00000
     24     -95.2845      1.00000
     25     -95.2673      1.00000
     26     -95.2381      1.00000
     27     -95.1854      1.00000
     28     -95.1683      1.00000
     29     -95.1416      1.00000
     30     -93.8060      1.00000
     31     -93.8035      1.00000
     32     -93.7984      1.00000
     33     -93.7967      1.00000
     34     -93.7735      1.00000
     35     -93.7667      1.00000
     36     -91.8481      1.00000
     37     -91.8446      1.00000
     38     -91.7746      1.00000
     39     -91.7741      1.00000
     40     -91.7652      1.00000
     41     -91.7628      1.00000
     42     -91.1535      1.00000
     43     -91.1424      1.00000
     44     -91.1351      1.00000
     45     -91.1300      1.00000
     46     -91.1195      1.00000
     47     -91.1116      1.00000
     48     -69.5605      1.00000
     49     -69.5324      1.00000
     50     -69.4699      1.00000
     51     -66.7702      1.00000
     52     -66.7591      1.00000
     53     -66.7417      1.00000
     54     -66.7310      1.00000
     55     -66.7292      1.00000
     56     -66.7191      1.00000
     57     -66.3588      1.00000
     58     -66.3195      1.00000
     59     -66.2613      1.00000
     60     -66.2118      1.00000
     61     -66.1766      1.00000
     62     -66.1681      1.00000
     63     -66.1452      1.00000
     64     -66.1186      1.00000
     65     -66.1059      1.00000
     66     -65.8959      1.00000
     67     -65.8900      1.00000
     68     -65.8787      1.00000
     69     -65.8734      1.00000
     70     -65.8704      1.00000
     71     -65.8444      1.00000
     72     -65.8419      1.00000
     73     -65.8322      1.00000
     74     -65.8182      1.00000
     75     -65.8056      1.00000
     76     -65.7939      1.00000
     77     -65.7911      1.00000
     78     -65.7856      1.00000
     79     -65.7762      1.00000
     80     -65.7740      1.00000
     81     -65.7687      1.00000
     82     -65.7676      1.00000
     83     -65.7674      1.00000
     84     -65.7096      1.00000
     85     -65.7058      1.00000
     86     -65.7038      1.00000
     87     -64.9870      1.00000
     88     -64.9843      1.00000
     89     -64.9507      1.00000
     90     -64.9448      1.00000
     91     -64.8957      1.00000
     92     -64.8930      1.00000
     93     -26.1600      1.00000
     94     -25.7906      1.00000
     95     -25.3384      1.00000
     96     -25.0811      1.00000
     97     -24.9125      1.00000
     98     -24.7999      1.00000
     99     -24.7847      1.00000
    100     -24.7635      1.00000
    101     -24.4435      1.00000
    102     -24.4356      1.00000
    103     -24.3330      1.00000
    104     -24.2672      1.00000
    105     -24.2522      1.00000
    106     -24.2386      1.00000
    107     -24.1589      1.00000
    108     -23.8385      1.00000
    109     -23.7275      1.00000
    110     -23.3760      1.00000
    111     -23.3303      1.00000
    112     -23.0985      1.00000
    113     -23.0656      1.00000
    114     -22.9655      1.00000
    115     -22.9385      1.00000
    116     -22.9319      1.00000
    117     -22.9185      1.00000
    118     -22.8587      1.00000
    119     -22.5978      1.00000
    120     -22.4796      1.00000
    121     -22.3957      1.00000
    122     -22.3734      1.00000
    123     -22.2611      1.00000
    124     -22.2348      1.00000
    125     -22.1950      1.00000
    126     -22.1831      1.00000
    127     -22.1735      1.00000
    128     -22.1502      1.00000
    129     -22.1406      1.00000
    130     -22.1067      1.00000
    131     -22.0657      1.00000
    132     -22.0390      1.00000
    133     -22.0072      1.00000
    134     -21.9606      1.00000
    135     -21.9185      1.00000
    136     -21.8348      1.00000
    137     -21.8013      1.00000
    138     -21.7855      1.00000
    139     -21.7663      1.00000
    140     -21.7246      1.00000
    141     -21.7096      1.00000
    142     -21.7051      1.00000
    143     -21.6892      1.00000
    144     -21.6726      1.00000
    145     -21.6447      1.00000
    146     -21.6268      1.00000
    147     -21.6105      1.00000
    148     -21.6068      1.00000
    149     -21.4833      1.00000
    150     -21.4645      1.00000
    151     -20.5446      1.00000
    152     -20.5023      1.00000
    153     -20.4367      1.00000
    154     -20.4254      1.00000
    155     -19.8459      1.00000
    156     -19.8281      1.00000
    157     -19.5942      1.00000
    158     -19.5765      1.00000
    159     -19.4173      1.00000
    160     -19.3665      1.00000
    161     -19.3219      1.00000
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    163     -19.2090      1.00000
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    170     -12.9098      1.00000
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    172     -12.5010      1.00000
    173     -12.0370      1.00000
    174     -11.9341      1.00000
    175     -11.9171      1.00000
    176     -11.7443      1.00000
    177     -11.6642      1.00000
    178     -11.6185      1.00000
    179     -11.3972      1.00000
    180     -11.3276      1.00000
    181     -11.1292      1.00000
    182     -10.8148      1.00000
    183     -10.5159      1.00000
    184     -10.4678      1.00000
    185     -10.4112      1.00000
    186     -10.2966      1.00000
    187     -10.2267      1.00000
    188     -10.0882      1.00000
    189     -10.0153      1.00000
    190      -9.9395      1.00000
    191      -9.7885      1.00000
    192      -9.7329      1.00000
    193      -9.6749      1.00000
    194      -9.6231      1.00000
    195      -9.5833      1.00000
    196      -9.5620      1.00000
    197      -9.5188      1.00000
    198      -9.4814      1.00000
    199      -9.3628      1.00000
    200      -9.3522      1.00000
    201      -9.3222      1.00000
    202      -9.2335      1.00000
    203      -9.1125      1.00000
    204      -9.0691      1.00000
    205      -9.0304      1.00000
    206      -8.9730      1.00000
    207      -8.8942      1.00000
    208      -8.8804      1.00000
    209      -8.8297      1.00000
    210      -8.7648      1.00000
    211      -8.7407      1.00000
    212      -8.6672      1.00000
    213      -8.5668      1.00000
    214      -8.5547      1.00000
    215      -8.5323      1.00000
    216      -8.5044      1.00000
    217      -8.4022      1.00000
    218      -8.3504      1.00000
    219      -8.3382      1.00000
    220      -8.3190      1.00000
    221      -8.2520      1.00000
    222      -8.2190      1.00000
    223      -8.1182      1.00000
    224      -8.0209      1.00000
    225      -7.9650      1.00000
    226      -7.9165      1.00000
    227      -7.7702      1.00000
    228      -7.5653      1.00000
    229      -7.5318      1.00000
    230      -7.4860      1.00000
    231      -7.4027      1.00000
    232      -7.2005      1.00000
    233      -7.1283      1.00000
    234      -7.0847      1.00000
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    236      -6.9903      1.00000
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    238      -6.9339      1.00000
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    306      -4.9326      1.00000
    307      -4.8941      1.00000
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    310      -4.8519      1.00000
    311      -4.8083      1.00000
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    314      -4.5265      1.00000
    315      -4.4926      1.00000
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    487       8.5127      0.00000
    488       8.5275      0.00000
    489       8.5860      0.00000
    490       8.5930      0.00000
    491       8.6103      0.00000
    492       8.6950      0.00000
    493       8.7013      0.00000
    494       8.7330      0.00000
    495       8.7635      0.00000
    496       8.7848      0.00000
    497       8.8156      0.00000
    498       8.8891      0.00000
    499       8.9284      0.00000
    500       8.9633      0.00000
    501       9.0209      0.00000
    502       9.0230      0.00000
    503       9.0751      0.00000
    504       9.1031      0.00000
    505       9.1480      0.00000
    506       9.1787      0.00000
    507       9.2200      0.00000
    508       9.2452      0.00000
    509       9.3037      0.00000
    510       9.3260      0.00000
    511       9.3899      0.00000
    512       9.4511      0.00000
    513       9.5322      0.00000
    514       9.5688      0.00000
    515       9.6066      0.00000
    516       9.6590      0.00000
    517       9.6906      0.00000
    518       9.7562      0.00000
    519       9.8124      0.00000
    520       9.9553      0.00000
 Fermi energy:         1.1192687899

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0444      1.00000
      2    -140.9464      1.00000
      3    -139.5765      1.00000
      4    -139.5692      1.00000
      5    -137.5797      1.00000
      6    -137.5789      1.00000
      7    -136.9292      1.00000
      8    -136.9060      1.00000
      9    -113.5307      1.00000
     10    -107.0182      1.00000
     11    -107.0067      1.00000
     12    -106.5849      1.00000
     13    -106.4383      1.00000
     14    -106.4138      1.00000
     15    -106.1384      1.00000
     16    -106.1251      1.00000
     17    -106.1081      1.00000
     18    -106.0814      1.00000
     19    -106.0371      1.00000
     20    -106.0240      1.00000
     21    -106.0214      1.00000
     22    -105.2155      1.00000
     23    -105.2122      1.00000
     24     -95.2845      1.00000
     25     -95.2674      1.00000
     26     -95.2380      1.00000
     27     -95.1853      1.00000
     28     -95.1682      1.00000
     29     -95.1415      1.00000
     30     -93.8060      1.00000
     31     -93.8035      1.00000
     32     -93.7984      1.00000
     33     -93.7967      1.00000
     34     -93.7735      1.00000
     35     -93.7667      1.00000
     36     -91.8481      1.00000
     37     -91.8446      1.00000
     38     -91.7746      1.00000
     39     -91.7741      1.00000
     40     -91.7652      1.00000
     41     -91.7627      1.00000
     42     -91.1535      1.00000
     43     -91.1424      1.00000
     44     -91.1351      1.00000
     45     -91.1300      1.00000
     46     -91.1195      1.00000
     47     -91.1116      1.00000
     48     -69.4719      1.00000
     49     -69.4273      1.00000
     50     -69.3950      1.00000
     51     -66.7702      1.00000
     52     -66.7590      1.00000
     53     -66.7417      1.00000
     54     -66.7310      1.00000
     55     -66.7291      1.00000
     56     -66.7190      1.00000
     57     -66.3588      1.00000
     58     -66.3194      1.00000
     59     -66.2612      1.00000
     60     -66.2118      1.00000
     61     -66.1757      1.00000
     62     -66.1681      1.00000
     63     -66.1446      1.00000
     64     -66.1186      1.00000
     65     -66.1053      1.00000
     66     -65.8958      1.00000
     67     -65.8900      1.00000
     68     -65.8787      1.00000
     69     -65.8733      1.00000
     70     -65.8704      1.00000
     71     -65.8444      1.00000
     72     -65.8419      1.00000
     73     -65.8322      1.00000
     74     -65.8182      1.00000
     75     -65.8056      1.00000
     76     -65.7939      1.00000
     77     -65.7911      1.00000
     78     -65.7855      1.00000
     79     -65.7762      1.00000
     80     -65.7740      1.00000
     81     -65.7687      1.00000
     82     -65.7676      1.00000
     83     -65.7674      1.00000
     84     -65.7096      1.00000
     85     -65.7058      1.00000
     86     -65.7038      1.00000
     87     -64.9870      1.00000
     88     -64.9843      1.00000
     89     -64.9507      1.00000
     90     -64.9448      1.00000
     91     -64.8957      1.00000
     92     -64.8930      1.00000
     93     -26.1581      1.00000
     94     -25.7877      1.00000
     95     -25.3277      1.00000
     96     -25.0792      1.00000
     97     -24.9098      1.00000
     98     -24.7997      1.00000
     99     -24.7846      1.00000
    100     -24.7634      1.00000
    101     -24.4433      1.00000
    102     -24.4355      1.00000
    103     -24.3303      1.00000
    104     -24.2668      1.00000
    105     -24.2520      1.00000
    106     -24.2384      1.00000
    107     -24.1588      1.00000
    108     -23.8350      1.00000
    109     -23.7235      1.00000
    110     -23.3717      1.00000
    111     -23.3145      1.00000
    112     -23.0973      1.00000
    113     -23.0637      1.00000
    114     -22.9641      1.00000
    115     -22.9374      1.00000
    116     -22.9287      1.00000
    117     -22.9183      1.00000
    118     -22.8583      1.00000
    119     -22.5610      1.00000
    120     -22.4746      1.00000
    121     -22.3953      1.00000
    122     -22.3722      1.00000
    123     -22.2604      1.00000
    124     -22.2344      1.00000
    125     -22.1949      1.00000
    126     -22.1830      1.00000
    127     -22.1732      1.00000
    128     -22.1500      1.00000
    129     -22.1396      1.00000
    130     -22.1066      1.00000
    131     -22.0654      1.00000
    132     -22.0389      1.00000
    133     -22.0072      1.00000
    134     -21.9606      1.00000
    135     -21.9182      1.00000
    136     -21.8334      1.00000
    137     -21.8012      1.00000
    138     -21.7854      1.00000
    139     -21.7662      1.00000
    140     -21.7243      1.00000
    141     -21.7094      1.00000
    142     -21.7050      1.00000
    143     -21.6886      1.00000
    144     -21.6723      1.00000
    145     -21.6446      1.00000
    146     -21.6266      1.00000
    147     -21.6102      1.00000
    148     -21.6066      1.00000
    149     -21.4831      1.00000
    150     -21.4644      1.00000
    151     -20.5445      1.00000
    152     -20.5023      1.00000
    153     -20.4363      1.00000
    154     -20.4250      1.00000
    155     -19.8454      1.00000
    156     -19.8276      1.00000
    157     -19.5941      1.00000
    158     -19.5765      1.00000
    159     -19.4170      1.00000
    160     -19.3665      1.00000
    161     -19.3219      1.00000
    162     -19.2928      1.00000
    163     -19.2090      1.00000
    164     -19.1682      1.00000
    165     -14.7216      1.00000
    166     -13.8756      1.00000
    167     -13.4884      1.00000
    168     -13.1383      1.00000
    169     -13.0189      1.00000
    170     -12.9053      1.00000
    171     -12.5494      1.00000
    172     -12.5005      1.00000
    173     -12.0366      1.00000
    174     -11.9334      1.00000
    175     -11.9164      1.00000
    176     -11.7431      1.00000
    177     -11.6639      1.00000
    178     -11.6182      1.00000
    179     -11.3969      1.00000
    180     -11.3252      1.00000
    181     -11.1245      1.00000
    182     -10.8130      1.00000
    183     -10.5145      1.00000
    184     -10.4630      1.00000
    185     -10.4096      1.00000
    186     -10.2953      1.00000
    187     -10.2249      1.00000
    188     -10.0838      1.00000
    189     -10.0122      1.00000
    190      -9.9375      1.00000
    191      -9.7850      1.00000
    192      -9.7326      1.00000
    193      -9.6736      1.00000
    194      -9.6218      1.00000
    195      -9.5812      1.00000
    196      -9.5611      1.00000
    197      -9.5168      1.00000
    198      -9.4807      1.00000
    199      -9.3609      1.00000
    200      -9.3501      1.00000
    201      -9.3209      1.00000
    202      -9.2319      1.00000
    203      -9.1085      1.00000
    204      -9.0684      1.00000
    205      -9.0205      1.00000
    206      -8.9714      1.00000
    207      -8.8910      1.00000
    208      -8.8795      1.00000
    209      -8.8284      1.00000
    210      -8.7632      1.00000
    211      -8.7398      1.00000
    212      -8.6663      1.00000
    213      -8.5652      1.00000
    214      -8.5536      1.00000
    215      -8.5319      1.00000
    216      -8.5036      1.00000
    217      -8.4018      1.00000
    218      -8.3493      1.00000
    219      -8.3377      1.00000
    220      -8.3184      1.00000
    221      -8.2505      1.00000
    222      -8.2181      1.00000
    223      -8.1177      1.00000
    224      -8.0202      1.00000
    225      -7.9621      1.00000
    226      -7.9163      1.00000
    227      -7.7649      1.00000
    228      -7.5531      1.00000
    229      -7.5230      1.00000
    230      -7.4823      1.00000
    231      -7.4016      1.00000
    232      -7.1753      1.00000
    233      -7.0961      1.00000
    234      -7.0829      1.00000
    235      -7.0308      1.00000
    236      -6.9854      1.00000
    237      -6.9442      1.00000
    238      -6.9315      1.00000
    239      -6.8702      1.00000
    240      -6.8141      1.00000
    241      -6.7704      1.00000
    242      -6.7008      1.00000
    243      -6.6488      1.00000
    244      -6.6118      1.00000
    245      -6.5659      1.00000
    246      -6.4724      1.00000
    247      -6.4361      1.00000
    248      -6.4100      1.00000
    249      -6.3930      1.00000
    250      -6.3775      1.00000
    251      -6.3385      1.00000
    252      -6.3028      1.00000
    253      -6.2783      1.00000
    254      -6.2494      1.00000
    255      -6.2080      1.00000
    256      -6.1770      1.00000
    257      -6.1467      1.00000
    258      -6.1083      1.00000
    259      -6.0917      1.00000
    260      -6.0636      1.00000
    261      -6.0232      1.00000
    262      -6.0036      1.00000
    263      -5.9859      1.00000
    264      -5.9528      1.00000
    265      -5.9428      1.00000
    266      -5.8949      1.00000
    267      -5.8652      1.00000
    268      -5.8608      1.00000
    269      -5.8404      1.00000
    270      -5.8064      1.00000
    271      -5.7983      1.00000
    272      -5.7735      1.00000
    273      -5.7314      1.00000
    274      -5.6902      1.00000
    275      -5.6836      1.00000
    276      -5.6572      1.00000
    277      -5.6502      1.00000
    278      -5.6298      1.00000
    279      -5.6179      1.00000
    280      -5.5851      1.00000
    281      -5.5707      1.00000
    282      -5.5553      1.00000
    283      -5.5196      1.00000
    284      -5.4968      1.00000
    285      -5.4547      1.00000
    286      -5.4266      1.00000
    287      -5.4178      1.00000
    288      -5.3693      1.00000
    289      -5.3660      1.00000
    290      -5.3403      1.00000
    291      -5.2995      1.00000
    292      -5.2687      1.00000
    293      -5.2409      1.00000
    294      -5.2207      1.00000
    295      -5.2104      1.00000
    296      -5.1968      1.00000
    297      -5.1345      1.00000
    298      -5.1255      1.00000
    299      -5.1176      1.00000
    300      -5.1030      1.00000
    301      -5.0468      1.00000
    302      -5.0215      1.00000
    303      -5.0133      1.00000
    304      -5.0047      1.00000
    305      -4.9556      1.00000
    306      -4.9319      1.00000
    307      -4.8918      1.00000
    308      -4.8740      1.00000
    309      -4.8623      1.00000
    310      -4.8498      1.00000
    311      -4.8034      1.00000
    312      -4.7435      1.00000
    313      -4.6828      1.00000
    314      -4.5260      1.00000
    315      -4.4923      1.00000
    316      -4.4700      1.00000
    317      -4.4568      1.00000
    318      -4.3745      1.00000
    319      -4.3450      1.00000
    320      -4.3027      1.00000
    321      -4.2876      1.00000
    322      -4.1889      1.00000
    323      -4.1680      1.00000
    324      -4.1582      1.00000
    325      -4.1211      1.00000
    326      -4.1084      1.00000
    327      -4.0749      1.00000
    328      -4.0717      1.00000
    329      -4.0031      1.00000
    330      -3.9959      1.00000
    331      -3.9552      1.00000
    332      -3.9487      1.00000
    333      -3.9273      1.00000
    334      -3.8876      1.00000
    335      -3.8757      1.00000
    336      -3.8356      1.00000
    337      -3.7877      1.00000
    338      -3.7844      1.00000
    339      -3.7517      1.00000
    340      -3.7416      1.00000
    341      -3.6881      1.00000
    342      -3.6466      1.00000
    343      -3.6222      1.00000
    344      -3.6034      1.00000
    345      -3.5827      1.00000
    346      -3.5406      1.00000
    347      -3.5371      1.00000
    348      -3.5155      1.00000
    349      -3.4963      1.00000
    350      -3.4894      1.00000
    351      -3.4569      1.00000
    352      -3.4226      1.00000
    353      -3.4148      1.00000
    354      -3.4051      1.00000
    355      -3.3808      1.00000
    356      -3.3763      1.00000
    357      -3.3378      1.00000
    358      -3.3253      1.00000
    359      -3.2857      1.00000
    360      -3.2803      1.00000
    361      -3.2583      1.00000
    362      -3.2263      1.00000
    363      -3.2051      1.00000
    364      -3.1525      1.00000
    365      -2.9802      1.00000
    366      -2.9346      1.00000
    367      -2.8833      1.00000
    368      -2.8578      1.00000
    369      -2.7812      1.00000
    370      -2.7616      1.00000
    371      -2.5125      1.00000
    372      -2.4854      1.00000
    373      -2.2629      1.00000
    374      -2.2352      1.00000
    375      -2.0418      1.00000
    376      -2.0045      1.00000
    377      -1.9322      1.00000
    378      -1.9225      1.00000
    379      -1.8941      1.00000
    380      -1.8819      1.00000
    381      -0.0645      1.00000
    382      -0.0101      1.00000
    383      -0.0060      1.00000
    384       0.0286      1.00000
    385       0.1975      1.00000
    386       2.0727      0.00000
    387       3.3660      0.00000
    388       4.0697      0.00000
    389       4.1397      0.00000
    390       4.4478      0.00000
    391       4.5174      0.00000
    392       4.7749      0.00000
    393       4.8887      0.00000
    394       4.9392      0.00000
    395       5.0300      0.00000
    396       5.1211      0.00000
    397       5.2055      0.00000
    398       5.3118      0.00000
    399       5.4219      0.00000
    400       5.4787      0.00000
    401       5.5044      0.00000
    402       5.5729      0.00000
    403       5.6460      0.00000
    404       5.7040      0.00000
    405       5.7691      0.00000
    406       5.7977      0.00000
    407       5.8347      0.00000
    408       5.8540      0.00000
    409       5.8918      0.00000
    410       5.9920      0.00000
    411       6.0348      0.00000
    412       6.1264      0.00000
    413       6.2023      0.00000
    414       6.2645      0.00000
    415       6.2922      0.00000
    416       6.3116      0.00000
    417       6.3371      0.00000
    418       6.3747      0.00000
    419       6.4696      0.00000
    420       6.5486      0.00000
    421       6.5846      0.00000
    422       6.6681      0.00000
    423       6.7728      0.00000
    424       6.7818      0.00000
    425       6.8190      0.00000
    426       6.8363      0.00000
    427       6.8567      0.00000
    428       6.9179      0.00000
    429       6.9364      0.00000
    430       6.9523      0.00000
    431       6.9947      0.00000
    432       7.0141      0.00000
    433       7.0545      0.00000
    434       7.0818      0.00000
    435       7.0878      0.00000
    436       7.1326      0.00000
    437       7.1523      0.00000
    438       7.1682      0.00000
    439       7.1880      0.00000
    440       7.2199      0.00000
    441       7.2543      0.00000
    442       7.2720      0.00000
    443       7.2968      0.00000
    444       7.3142      0.00000
    445       7.3845      0.00000
    446       7.4077      0.00000
    447       7.4173      0.00000
    448       7.4504      0.00000
    449       7.4682      0.00000
    450       7.4771      0.00000
    451       7.5029      0.00000
    452       7.5278      0.00000
    453       7.5823      0.00000
    454       7.6048      0.00000
    455       7.6223      0.00000
    456       7.6438      0.00000
    457       7.6662      0.00000
    458       7.7029      0.00000
    459       7.7169      0.00000
    460       7.7708      0.00000
    461       7.8223      0.00000
    462       7.8226      0.00000
    463       7.8368      0.00000
    464       7.8593      0.00000
    465       7.8799      0.00000
    466       7.8931      0.00000
    467       7.9314      0.00000
    468       7.9574      0.00000
    469       7.9779      0.00000
    470       8.0196      0.00000
    471       8.0580      0.00000
    472       8.0783      0.00000
    473       8.1058      0.00000
    474       8.1291      0.00000
    475       8.1642      0.00000
    476       8.1923      0.00000
    477       8.2093      0.00000
    478       8.2479      0.00000
    479       8.2669      0.00000
    480       8.3205      0.00000
    481       8.3478      0.00000
    482       8.3709      0.00000
    483       8.3813      0.00000
    484       8.3957      0.00000
    485       8.4468      0.00000
    486       8.4945      0.00000
    487       8.5255      0.00000
    488       8.5351      0.00000
    489       8.5944      0.00000
    490       8.6131      0.00000
    491       8.6318      0.00000
    492       8.6919      0.00000
    493       8.7176      0.00000
    494       8.7417      0.00000
    495       8.7582      0.00000
    496       8.8016      0.00000
    497       8.8185      0.00000
    498       8.8996      0.00000
    499       8.9697      0.00000
    500       8.9965      0.00000
    501       9.0280      0.00000
    502       9.0388      0.00000
    503       9.0760      0.00000
    504       9.1178      0.00000
    505       9.1614      0.00000
    506       9.1878      0.00000
    507       9.2259      0.00000
    508       9.2657      0.00000
    509       9.3123      0.00000
    510       9.3937      0.00000
    511       9.4137      0.00000
    512       9.4944      0.00000
    513       9.5167      0.00000
    514       9.5554      0.00000
    515       9.6227      0.00000
    516       9.6993      0.00000
    517       9.7525      0.00000
    518       9.8213      0.00000
    519       9.8809      0.00000
    520      10.0200      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
-80.002  15.977 -16.271  -0.025  -0.016   0.016  -0.022  -0.015
 15.977   3.731  -6.562   0.009   0.007  -0.005   0.009   0.008
-16.271  -6.562  15.487  -0.013  -0.010   0.006  -0.005  -0.001
 -0.025   0.009  -0.013 -72.970   0.006  -0.009 -63.626   0.005
 -0.016   0.007  -0.010   0.006 -72.994  -0.029   0.005 -63.646
  0.016  -0.005   0.006  -0.009  -0.029 -73.019  -0.007  -0.024
 -0.022   0.009  -0.005 -63.626   0.005  -0.007 -55.533   0.004
 -0.015   0.008  -0.001   0.005 -63.646  -0.024   0.004 -55.549
  0.013  -0.004   0.005  -0.007  -0.024 -63.667  -0.005  -0.020
 -0.039  -0.010   0.040   8.763   0.001  -0.008   5.165  -0.004
 -0.036  -0.011   0.050   0.001   8.748  -0.016  -0.004   5.154
  0.016   0.003  -0.004  -0.008  -0.016   8.739  -0.003  -0.011
 -0.011   0.003  -0.032   0.011  -0.001  -0.025   0.008  -0.002
  0.009   0.000   0.029  -0.020  -0.026  -0.001  -0.016  -0.022
  0.000   0.001  -0.008   0.014  -0.024  -0.008   0.012  -0.021
 -0.032   0.006  -0.028  -0.001   0.013  -0.020  -0.002   0.010
 -0.027   0.005  -0.019   0.026   0.000   0.015   0.022  -0.000
 -0.003  -0.009   0.045  -0.019  -0.006   0.027  -0.015  -0.004
  0.009   0.008  -0.050   0.027   0.027  -0.006   0.025   0.025
 -0.002  -0.002   0.010  -0.013   0.018   0.006  -0.013   0.020
  0.020  -0.009   0.034  -0.006  -0.014   0.022  -0.004  -0.012
  0.018  -0.007   0.021  -0.024  -0.003  -0.006  -0.022  -0.002
  0.010   0.020  -0.010   0.025   0.012  -0.030   0.024   0.012
 -0.020  -0.024   0.013  -0.036  -0.029   0.012  -0.034  -0.027
  0.003   0.004  -0.001   0.015  -0.017  -0.005   0.013  -0.015
 -0.011   0.015  -0.011   0.012   0.015  -0.028   0.012   0.013
 -0.011   0.011  -0.008   0.024   0.004  -0.002   0.022   0.004
  0.001   0.000  -0.003  -0.003  -0.000  -0.002  -0.002  -0.000
 -0.006  -0.000   0.020   0.002   0.001   0.001   0.002   0.002
  0.001  -0.000  -0.003  -0.001   0.004   0.001  -0.000   0.002
 -0.004  -0.000   0.014   0.000   0.002   0.000   0.001   0.002
 -0.001  -0.000   0.003   0.001  -0.003   0.000   0.001  -0.002
 -0.002   0.000   0.007  -0.001  -0.001  -0.004   0.000  -0.001
  0.006   0.001  -0.017  -0.002  -0.002  -0.001  -0.003  -0.002
 -0.002  -0.002   0.000   0.016   0.002   0.012   0.015   0.001
  0.008   0.009   0.000  -0.012  -0.010   0.005  -0.009  -0.007
  0.000  -0.001  -0.001   0.007  -0.013  -0.006   0.006  -0.014
  0.006   0.007  -0.001  -0.010  -0.011  -0.001  -0.007  -0.009
  0.001   0.001  -0.000  -0.006   0.016  -0.000  -0.006   0.015
  0.002   0.003   0.001  -0.002   0.006   0.024   0.001   0.006
 -0.009  -0.009   0.001   0.011   0.015   0.002   0.007   0.012
 pseudopotential strength for first ion, spin component:           2
-79.964  15.950 -16.280  -0.012  -0.006   0.007  -0.010  -0.005
 15.950   3.756  -6.485   0.001   0.002   0.001   0.000   0.002
-16.280  -6.485  15.923   0.021   0.018  -0.012   0.014   0.012
 -0.012   0.001   0.021 -72.933  -0.011   0.011 -63.593  -0.002
 -0.006   0.002   0.018  -0.011 -72.932  -0.002  -0.002 -63.599
  0.007   0.001  -0.012   0.011  -0.002 -72.945   0.003  -0.007
 -0.010   0.000   0.014 -63.593  -0.002   0.003 -55.500   0.003
 -0.005   0.002   0.012  -0.002 -63.599  -0.007   0.003 -55.509
  0.006   0.001  -0.007   0.003  -0.007 -63.611  -0.002  -0.009
  0.002   0.005  -0.024   8.698  -0.072   0.067   5.109  -0.078
 -0.004  -0.000  -0.013  -0.072   8.756   0.046  -0.078   5.173
 -0.007  -0.006   0.021   0.067   0.046   8.761   0.072   0.051
  0.007  -0.035   0.039   0.003  -0.007  -0.021   0.003  -0.006
 -0.007   0.037  -0.042  -0.011  -0.020  -0.007  -0.010  -0.019
  0.003  -0.008   0.009   0.013  -0.026  -0.008   0.013  -0.025
 -0.005  -0.025   0.030  -0.007   0.008  -0.015  -0.006   0.008
 -0.008  -0.017   0.021   0.022  -0.002   0.018   0.021  -0.002
 -0.057   0.017   0.071  -0.002   0.003   0.013  -0.001   0.002
  0.060  -0.018  -0.078   0.007   0.010   0.003   0.008   0.010
 -0.014   0.004   0.017  -0.008   0.016   0.004  -0.007   0.014
 -0.033   0.011   0.049   0.003  -0.003   0.011   0.002  -0.002
 -0.018   0.008   0.032  -0.012   0.002  -0.007  -0.010   0.001
  0.102   0.043  -0.022  -0.012  -0.003   0.014  -0.013  -0.002
 -0.110  -0.047   0.025   0.014   0.018  -0.003   0.014   0.019
  0.024   0.010  -0.005  -0.007   0.008   0.006  -0.008   0.010
  0.069   0.032  -0.016  -0.003  -0.012   0.009  -0.002  -0.014
  0.045   0.022  -0.012  -0.016  -0.003  -0.010  -0.018  -0.003
  0.001   0.000  -0.003  -0.009   0.001  -0.015  -0.007   0.001
 -0.003  -0.002  -0.000  -0.026  -0.023   0.023  -0.019  -0.017
 -0.000   0.000   0.002  -0.003   0.018   0.002  -0.003   0.013
 -0.002  -0.002  -0.000  -0.021  -0.011   0.014  -0.015  -0.008
 -0.000  -0.000  -0.000   0.002  -0.014   0.001   0.001  -0.011
 -0.000  -0.001  -0.003  -0.021  -0.012  -0.005  -0.015  -0.009
  0.003   0.002  -0.002   0.027   0.009  -0.016   0.020   0.006
 -0.002  -0.001  -0.002   0.012  -0.003   0.010   0.015  -0.003
  0.006  -0.000   0.004   0.057   0.040  -0.038   0.060   0.045
  0.000   0.001  -0.000  -0.000  -0.016   0.003   0.002  -0.024
  0.005  -0.000   0.003   0.038   0.022  -0.028   0.042   0.023
  0.001  -0.000   0.000   0.003   0.019  -0.007   0.001   0.024
  0.001  -0.002   0.001   0.032   0.023  -0.003   0.038   0.025
 -0.007  -0.001  -0.004  -0.047  -0.024   0.033  -0.053  -0.024
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.079  -0.001   0.114   0.149  -0.001  -0.122  -0.160   0.001   0.004   0.005  -0.001   0.154  -0.175   0.034   0.117
  0.005  -0.001   0.000  -0.002  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.114  -0.002   2.274   0.211  -0.179  -0.311  -0.224   0.191   0.009   0.005  -0.004  -0.054   0.071  -0.009  -0.047
 -0.000   0.149  -0.001   0.211   2.154  -0.130  -0.224  -0.183   0.139   0.005   0.006  -0.003  -0.050   0.015  -0.014  -0.001
 -0.000  -0.001   0.001  -0.179  -0.130   2.108   0.191   0.139  -0.134  -0.004  -0.003   0.005   0.028  -0.055  -0.013   0.045
  0.000  -0.122   0.001  -0.311  -0.224   0.191   0.354   0.238  -0.204  -0.009  -0.006   0.005   0.059  -0.077   0.010   0.052
  0.001  -0.160   0.001  -0.224  -0.183   0.139   0.238   0.220  -0.148  -0.006  -0.006   0.004   0.054  -0.017   0.016   0.001
  0.000   0.001  -0.001   0.191   0.139  -0.134  -0.204  -0.148   0.167   0.005   0.004  -0.004  -0.030   0.060   0.015  -0.048
 -0.000   0.004  -0.000   0.009   0.005  -0.004  -0.009  -0.006   0.005   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.002
 -0.000   0.005  -0.000   0.005   0.006  -0.003  -0.006  -0.006   0.004   0.000   0.000  -0.000  -0.002  -0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.004  -0.003   0.005   0.005   0.004  -0.004  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001
  0.000   0.154  -0.000  -0.054  -0.050   0.028   0.059   0.054  -0.030  -0.002  -0.002   0.000   1.976   0.031  -0.005  -0.023
 -0.000  -0.175   0.000   0.071   0.015  -0.055  -0.077  -0.017   0.060   0.002  -0.000  -0.002   0.031   1.970   0.007   0.023
  0.000   0.034   0.000  -0.009  -0.014  -0.013   0.010   0.016   0.015   0.000  -0.001  -0.001  -0.005   0.007   2.001  -0.007
  0.000   0.117  -0.000  -0.047  -0.001   0.045   0.052   0.001  -0.048  -0.002   0.000   0.001  -0.023   0.023  -0.007   1.986
  0.000   0.083  -0.000   0.005  -0.007   0.074  -0.006   0.008  -0.081   0.001  -0.000   0.003  -0.016   0.018   0.000  -0.015
  0.000  -0.008  -0.000   0.022   0.014  -0.016  -0.024  -0.015   0.017   0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.000
 -0.001   0.009   0.000  -0.021  -0.016   0.014   0.022   0.017  -0.015  -0.001  -0.000   0.000   0.000  -0.009  -0.000  -0.000
  0.000  -0.001  -0.000   0.007   0.002  -0.004  -0.007  -0.002   0.005   0.000   0.000  -0.000  -0.000  -0.001  -0.009   0.001
  0.000  -0.004  -0.000   0.014   0.012  -0.010  -0.015  -0.013   0.011   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.008
  0.000  -0.001  -0.000   0.010   0.005  -0.004  -0.011  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.001  -0.000   0.003   0.002  -0.003  -0.003  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.003  -0.003   0.002   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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  -0.001  -0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.005   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.003   0.000  -0.000   0.001
  0.001  -0.001  -0.000   0.013   0.012  -0.011  -0.011  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.003
 -0.000   0.000   0.000   0.000  -0.006   0.000   0.001   0.003  -0.001  -0.000  -0.000   0.000   0.000   0.002   0.003   0.001
  0.001  -0.000  -0.000   0.011   0.006  -0.006  -0.008  -0.006   0.005   0.000   0.000  -0.000  -0.001  -0.003   0.003   0.002
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.003   0.003
  0.000  -0.000  -0.000   0.008   0.004  -0.001  -0.005  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000  -0.003
 -0.001  -0.000   0.000  -0.013  -0.006   0.007   0.010   0.006  -0.005  -0.000  -0.000   0.000  -0.004  -0.001   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  -0.000   0.001   0.002  -0.002  -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  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.754  -0.001   0.276   0.248  -0.128  -0.301  -0.270   0.140   0.008   0.008  -0.004  -0.159   0.160  -0.037  -0.122
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.000   0.276  -0.000   0.094   0.081  -0.043  -0.108  -0.092   0.052   0.002   0.002  -0.001  -0.056   0.072  -0.032  -0.025
  0.000   0.248  -0.000   0.081   0.079  -0.037  -0.092  -0.086   0.044   0.002   0.002  -0.001  -0.030   0.070   0.032  -0.040
 -0.000  -0.128   0.000  -0.043  -0.037   0.027   0.052   0.044  -0.029  -0.001  -0.001   0.001   0.061  -0.016   0.015   0.054
 -0.000  -0.301   0.001  -0.108  -0.092   0.052   0.123   0.106  -0.062  -0.004  -0.003   0.002   0.061  -0.079   0.035   0.027
 -0.000  -0.270   0.001  -0.092  -0.086   0.044   0.106   0.094  -0.052  -0.003  -0.003   0.002   0.033  -0.077  -0.034   0.044
  0.000   0.140  -0.000   0.052   0.044  -0.029  -0.062  -0.052   0.032   0.002   0.002  -0.001  -0.067   0.018  -0.017  -0.059
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.004  -0.003   0.002   0.000   0.000  -0.000  -0.002   0.003  -0.001  -0.001
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.001   0.003   0.001  -0.002
 -0.000  -0.004   0.000  -0.001  -0.001   0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.001   0.002
 -0.001  -0.159   0.001  -0.056  -0.030   0.061   0.061   0.033  -0.067  -0.002  -0.001   0.002   0.022  -0.029   0.006   0.020
  0.000   0.160  -0.001   0.072   0.070  -0.016  -0.079  -0.077   0.018   0.003   0.003  -0.001  -0.029   0.024  -0.007  -0.022
 -0.000  -0.037   0.000  -0.032   0.032   0.015   0.035  -0.034  -0.017  -0.001   0.001   0.001   0.006  -0.007  -0.004   0.005
 -0.000  -0.122   0.001  -0.025  -0.040   0.054   0.027   0.044  -0.059  -0.001  -0.002   0.002   0.020  -0.022   0.005   0.011
 -0.000  -0.085   0.001  -0.055  -0.015  -0.007   0.060   0.016   0.008  -0.002  -0.001  -0.000   0.015  -0.016   0.003   0.012
 -0.001   0.011  -0.000   0.004   0.003  -0.002  -0.004  -0.003   0.002   0.000   0.000  -0.000   0.005   0.002   0.002  -0.000
  0.001  -0.009   0.000  -0.003  -0.003   0.001   0.003   0.003  -0.001  -0.000  -0.000   0.000   0.002   0.006   0.002   0.001
 -0.000   0.003  -0.000   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.002   0.002   0.008  -0.002
 -0.000   0.008  -0.000   0.002   0.003  -0.002  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.002   0.005
 -0.000   0.005  -0.000   0.002   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.003
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000
  0.001   0.004  -0.000  -0.000  -0.001   0.002  -0.002  -0.002   0.001   0.000   0.000  -0.000  -0.005   0.003  -0.000  -0.004
 -0.000  -0.001   0.000  -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.004  -0.004   0.000
  0.000   0.003  -0.000  -0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.004  -0.002
  0.000   0.000   0.000   0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.002  -0.004
  0.000   0.001  -0.000  -0.002  -0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.004  -0.000   0.001
 -0.001  -0.004   0.000   0.002  -0.001  -0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.005  -0.001   0.001   0.001
  0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   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   0.001  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0058: real time      0.0058
    FORNL :  cpu time      0.3000: real time      0.3008
    STRESS:  cpu time      2.9158: real time      2.9227
    FORCOR:  cpu time      0.4809: real time      0.4820
    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   984.45761   984.45761   984.45761
  Ewald    -264.50073 -2090.08295 -3204.17377  -608.47868   634.88963  -724.87889
  Hartree 22745.45075 21089.42065 20167.72160  -494.63404   616.59267  -679.20062
  E(xc)   -4580.76198 -4580.15432 -4579.71396    -0.11832    -0.05545    -0.23084
  Local  -37852.51188-34378.08983-32342.84144  1097.31356 -1244.44536  1401.46041
  n-local   436.17207   423.01369   417.09697    -0.27060    -2.17840     1.66681
  augment  3757.17129  3758.78662  3759.81691     0.94509    -1.62664    -0.06171
  Kinetic 14775.77451 14792.75727 14796.62549     4.04891    -1.96493     1.35340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.25164     0.10874    -1.01059    -1.19409     1.21152     0.10857
  in kB       0.86245     0.07493    -0.69635    -0.82279     0.83480     0.07481
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2325.18
      direct lattice vectors                 reciprocal lattice vectors
    13.603029639  0.047496678  0.053756375     0.073366474  0.041881871  0.000082338
    -6.759588894 11.841334151 -0.121747613    -0.000297277  0.084287984  0.000752879
     0.057180592 -0.128490627 14.407639368    -0.000276250  0.000555986  0.069413678

  length of vectors
    13.603218775 13.635397280 14.408325774     0.084479213  0.084291871  0.069416454


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.771E+03 0.741E+03 -.970E+02   0.773E+03 -.747E+03 0.906E+02   -.176E+01 0.601E+01 0.640E+01
   0.304E+03 -.107E+03 0.203E+03   -.296E+03 0.107E+03 -.201E+03   -.773E+01 0.518E-01 -.254E+01
   -.325E+03 0.865E+02 -.271E+03   0.317E+03 -.863E+02 0.269E+03   0.776E+01 -.207E+00 0.272E+01
   -.453E+02 -.253E+03 0.320E+03   0.439E+02 0.255E+03 -.320E+03   0.135E+01 -.218E+01 -.521E+00
   0.199E+03 0.243E+03 -.112E+03   -.198E+03 -.245E+03 0.110E+03   -.146E+01 0.209E+01 0.195E+01
   -.481E+02 -.269E+03 -.250E+03   0.471E+02 0.269E+03 0.251E+03   0.106E+01 -.524E+00 -.259E+00
   0.367E+03 0.119E+03 -.249E+03   -.374E+03 -.118E+03 0.249E+03   0.699E+01 -.158E+01 -.535E+00
   0.396E+02 0.281E+03 0.233E+03   -.387E+02 -.282E+03 -.233E+03   -.872E+00 0.629E+00 0.332E+00
   -.326E+03 -.114E+03 0.169E+03   0.333E+03 0.112E+03 -.169E+03   -.685E+01 0.193E+01 -.599E+00
   -.224E+03 -.987E+02 0.126E+03   0.228E+03 0.101E+03 -.131E+03   -.328E+01 -.217E+01 0.559E+01
   -.599E+02 0.107E+03 0.138E+03   0.584E+02 -.107E+03 -.128E+03   0.146E+01 -.463E+00 -.972E+01
   0.902E+02 -.261E+03 -.296E+03   -.876E+02 0.262E+03 0.289E+03   -.256E+01 -.907E+00 0.743E+01
   0.222E+03 0.804E+02 -.180E+03   -.225E+03 -.827E+02 0.186E+03   0.330E+01 0.230E+01 -.575E+01
   0.352E+01 0.239E+03 0.222E+03   -.718E+01 -.238E+03 -.221E+03   0.367E+01 -.532E+00 -.378E+00
   -.245E+03 -.190E+03 0.179E+03   0.238E+03 0.184E+03 -.177E+03   0.701E+01 0.559E+01 -.175E+01
   0.246E+02 0.347E+03 0.121E+03   -.163E+02 -.347E+03 -.125E+03   -.827E+01 0.214E+00 0.390E+01
   -.919E+02 0.763E+02 -.117E+03   0.945E+02 -.834E+02 0.124E+03   -.259E+01 0.707E+01 -.728E+01
   -.288E+03 0.122E+03 -.200E+03   0.288E+03 -.123E+03 0.189E+03   0.187E+00 0.171E+01 0.106E+02
   0.287E+03 -.112E+03 0.247E+03   -.286E+03 0.113E+03 -.237E+03   -.661E+00 -.162E+01 -.105E+02
   0.203E+03 -.287E+02 0.956E+02   -.206E+03 0.352E+02 -.102E+03   0.347E+01 -.647E+01 0.695E+01
   0.827E+01 -.359E+03 -.128E+03   -.166E+02 0.360E+03 0.133E+03   0.835E+01 -.112E+01 -.449E+01
   0.164E+03 0.182E+03 -.195E+03   -.157E+03 -.177E+03 0.193E+03   -.666E+01 -.555E+01 0.204E+01
   -.695E+02 -.239E+03 -.104E+03   0.731E+02 0.239E+03 0.104E+03   -.357E+01 0.794E+00 0.675E+00
   0.121E+03 0.407E+02 -.565E+02   -.120E+03 -.370E+02 0.556E+02   -.655E+00 -.401E+01 0.914E+00
   0.939E+02 0.661E+02 -.831E+02   -.911E+02 -.710E+02 0.811E+02   -.296E+01 0.502E+01 0.221E+01
   -.509E+02 -.133E+03 0.730E+01   0.551E+02 0.134E+03 -.113E+02   -.487E+01 -.588E+00 0.361E+01
   0.827E+02 -.774E+02 0.118E+03   -.828E+02 0.779E+02 -.116E+03   0.151E+00 -.454E+00 -.174E+01
   0.933E+02 -.728E+02 0.564E+02   -.933E+02 0.718E+02 -.626E+02   0.645E-01 0.175E+01 0.646E+01
   0.228E+02 0.150E+02 -.881E+02   -.246E+02 -.142E+02 0.938E+02   0.183E+01 -.130E+01 -.593E+01
   -.119E+03 0.767E+02 -.790E+02   0.119E+03 -.772E+02 0.774E+02   0.569E-01 0.424E+00 0.161E+01
   -.579E+02 0.746E+02 -.141E+03   0.608E+02 -.710E+02 0.139E+03   -.302E+01 -.381E+01 0.234E+01
   0.945E+02 0.136E+03 0.971E+02   -.986E+02 -.137E+03 -.934E+02   0.448E+01 0.905E+00 -.359E+01
   -.814E+02 -.603E+02 0.115E+03   0.785E+02 0.652E+02 -.114E+03   0.313E+01 -.513E+01 -.198E+01
   -.360E+02 0.114E+03 0.768E+02   0.360E+02 -.111E+03 -.799E+02   -.875E-01 -.312E+01 0.331E+01
   -.134E+03 -.384E+02 0.516E+02   0.133E+03 0.345E+02 -.507E+02   0.464E+00 0.412E+01 -.101E+01
   0.599E+02 -.955E+02 0.118E+03   -.630E+02 0.923E+02 -.116E+03   0.319E+01 0.342E+01 -.231E+01
   0.737E+01 -.142E+03 -.120E+03   -.675E+01 0.139E+03 0.124E+03   -.546E+00 0.295E+01 -.333E+01
   -.179E+03 0.247E+02 -.236E+03   0.193E+03 -.587E+02 0.242E+03   -.140E+02 0.341E+02 -.664E+01
   -.205E+03 0.221E+03 -.116E+03   0.223E+03 -.236E+03 0.114E+03   -.181E+02 0.158E+02 0.229E+01
   0.101E+03 -.146E+03 -.238E+03   -.799E+02 0.160E+03 0.258E+03   -.213E+02 -.142E+02 -.192E+02
   -.889E+02 -.137E+03 0.279E+03   0.114E+03 0.132E+03 -.294E+03   -.254E+02 0.534E+01 0.153E+02
   0.264E+03 0.721E+02 0.328E+03   -.270E+03 -.604E+02 -.353E+03   0.556E+01 -.117E+02 0.248E+02
   0.163E+02 -.105E+03 -.262E+03   0.990E+01 0.116E+03 0.280E+03   -.263E+02 -.116E+02 -.181E+02
   -.141E+03 -.176E+03 0.277E+03   0.167E+03 0.164E+03 -.291E+03   -.263E+02 0.118E+02 0.141E+02
   0.288E+02 -.616E+02 -.176E+03   -.372E+02 0.666E+02 0.179E+03   0.848E+01 -.497E+01 -.316E+01
   0.163E+03 -.533E+02 0.201E+03   -.177E+03 0.877E+02 -.207E+03   0.140E+02 -.345E+02 0.653E+01
   0.196E+03 -.218E+03 0.122E+03   -.214E+03 0.234E+03 -.120E+03   0.182E+02 -.159E+02 -.148E+01
   -.188E+03 -.463E+02 -.181E+03   0.194E+03 0.347E+02 0.205E+03   -.552E+01 0.117E+02 -.249E+02
   -.581E+02 -.898E+02 0.245E+03   0.776E+02 0.721E+02 -.267E+03   -.193E+02 0.174E+02 0.222E+02
   0.101E+03 0.531E+02 -.272E+03   -.117E+03 -.331E+02 0.296E+03   0.160E+02 -.199E+02 -.245E+02
   -.908E+01 0.122E+03 0.305E+03   -.176E+02 -.133E+03 -.324E+03   0.266E+02 0.112E+02 0.186E+02
   0.487E+02 0.151E+03 -.227E+03   -.740E+02 -.145E+03 0.244E+03   0.254E+02 -.535E+01 -.165E+02
   -.250E+02 0.445E+02 0.136E+03   0.336E+02 -.487E+02 -.139E+03   -.859E+01 0.424E+01 0.289E+01
   0.150E+03 0.121E+03 -.305E+03   -.178E+03 -.109E+03 0.318E+03   0.276E+02 -.124E+02 -.127E+02
   -.899E+02 0.150E+03 0.212E+03   0.691E+02 -.164E+03 -.230E+03   0.211E+02 0.143E+02 0.182E+02
   -.161E+03 -.205E+03 0.124E+02   0.148E+03 0.224E+03 0.112E+01   0.128E+02 -.189E+02 -.135E+02
   -.962E+02 -.117E+03 -.199E+03   0.946E+02 0.117E+03 0.212E+03   0.167E+01 -.135E+00 -.134E+02
   0.386E+03 -.741E+02 0.171E+03   -.414E+03 0.602E+02 -.174E+03   0.280E+02 0.139E+02 0.271E+01
   -.111E+03 0.323E+03 0.255E+02   0.134E+03 -.335E+03 -.122E+02   -.233E+02 0.116E+02 -.134E+02
   -.299E+03 -.334E+03 0.171E+03   0.308E+03 0.364E+03 -.166E+03   -.893E+01 -.298E+02 -.507E+01
   0.373E+03 -.142E+02 0.402E+02   -.401E+03 -.424E+01 -.286E+02   0.280E+02 0.186E+02 -.117E+02
   -.916E+02 0.449E+02 0.619E+01   0.125E+03 -.506E+02 -.683E+01   -.330E+02 0.572E+01 0.642E+00
   0.453E+03 0.533E+02 -.134E+03   -.474E+03 -.576E+02 0.142E+03   0.220E+02 0.443E+01 -.797E+01
   -.164E+02 0.361E+03 -.170E+03   0.334E+02 -.376E+03 0.197E+03   -.170E+02 0.155E+02 -.263E+02
   0.597E+02 -.331E+03 0.385E+02   -.825E+02 0.343E+03 -.527E+02   0.229E+02 -.117E+02 0.142E+02
   -.400E+03 -.121E+02 0.109E+03   0.422E+03 0.154E+02 -.117E+03   -.221E+02 -.331E+01 0.860E+01
   0.253E+03 -.278E+03 -.180E+03   -.291E+03 0.288E+03 0.184E+03   0.376E+02 -.103E+02 -.351E+01
   0.290E+02 -.383E+03 0.156E+03   -.468E+02 0.399E+03 -.182E+03   0.178E+02 -.163E+02 0.258E+02
   -.402E+03 0.737E+02 -.192E+03   0.429E+03 -.595E+02 0.195E+03   -.273E+02 -.142E+02 -.317E+01
   -.366E+03 0.925E+01 -.200E+02   0.394E+03 0.107E+02 0.100E+02   -.279E+02 -.200E+02 0.100E+02
   0.366E+03 0.315E+03 -.367E+02   -.375E+03 -.345E+03 0.310E+02   0.834E+01 0.301E+02 0.570E+01
   0.993E+02 0.187E+03 -.578E+02   -.857E+02 -.206E+03 0.451E+02   -.136E+02 0.192E+02 0.127E+02
   0.910E+02 0.126E+03 0.173E+03   -.896E+02 -.127E+03 -.186E+03   -.145E+01 0.701E+00 0.130E+02
   0.950E+02 -.322E+03 -.262E+03   -.746E+02 0.343E+03 0.274E+03   -.205E+02 -.217E+02 -.116E+02
   -.778E+02 -.287E+03 -.402E+03   0.829E+02 0.299E+03 0.423E+03   -.521E+01 -.119E+02 -.217E+02
   0.191E+03 0.166E+03 -.290E+03   -.217E+03 -.153E+03 0.311E+03   0.262E+02 -.134E+02 -.207E+02
   0.116E+02 0.186E+03 0.342E+03   -.368E+02 -.193E+03 -.366E+03   0.252E+02 0.739E+01 0.245E+02
   0.285E+02 -.228E+03 0.423E+03   -.261E+02 0.226E+03 -.453E+03   -.246E+01 0.240E+01 0.305E+02
   0.856E+01 0.241E+03 -.355E+03   -.110E+02 -.238E+03 0.385E+03   0.249E+01 -.288E+01 -.303E+02
   -.143E+03 0.241E+03 0.169E+03   0.124E+03 -.263E+03 -.181E+03   0.195E+02 0.214E+02 0.125E+02
   0.208E+03 -.426E+02 -.412E+03   -.214E+03 0.511E+02 0.432E+03   0.679E+01 -.842E+01 -.200E+02
   -.185E+03 0.490E+02 0.386E+03   0.191E+03 -.582E+02 -.405E+03   -.597E+01 0.913E+01 0.199E+02
   -.230E+03 -.161E+03 0.279E+03   0.256E+03 0.148E+03 -.300E+03   -.261E+02 0.133E+02 0.217E+02
   -.248E+02 -.206E+03 -.195E+03   0.501E+02 0.215E+03 0.219E+03   -.249E+02 -.835E+01 -.236E+02
   0.833E+02 0.309E+03 0.372E+03   -.883E+02 -.322E+03 -.392E+03   0.500E+01 0.128E+02 0.203E+02
   0.224E+03 -.525E+02 0.304E+03   -.222E+03 0.772E+02 -.321E+03   -.208E+01 -.248E+02 0.163E+02
   -.230E+02 0.536E+01 -.324E+03   0.147E+02 -.272E+02 0.345E+03   0.844E+01 0.221E+02 -.213E+02
   0.160E+03 -.629E+01 0.270E+03   -.154E+03 0.277E+02 -.291E+03   -.680E+01 -.219E+02 0.209E+02
   0.120E+03 0.999E+02 0.367E+03   -.110E+03 -.938E+02 -.389E+03   -.978E+01 -.613E+01 0.219E+02
   -.132E+03 -.115E+03 -.387E+03   0.123E+03 0.109E+03 0.409E+03   0.881E+01 0.614E+01 -.221E+02
   -.247E+03 0.547E+02 -.272E+03   0.245E+03 -.793E+02 0.288E+03   0.179E+01 0.248E+02 -.170E+02
   0.313E+03 -.327E+03 -.142E+03   -.337E+03 0.348E+03 0.134E+03   0.244E+02 -.207E+02 0.831E+01
   0.153E+03 -.419E+03 0.609E+02   -.158E+03 0.440E+03 -.638E+02   0.526E+01 -.205E+02 0.292E+01
   0.123E+03 0.277E+03 -.237E+02   -.126E+03 -.292E+03 0.194E+01   0.236E+01 0.150E+02 0.217E+02
   -.892E+02 -.933E+02 -.119E+03   0.929E+02 0.956E+02 0.114E+03   -.374E+01 -.228E+01 0.561E+01
   0.163E+03 0.207E+03 -.866E+02   -.174E+03 -.210E+03 0.618E+02   0.110E+02 0.282E+01 0.248E+02
   0.325E+03 0.305E+03 0.403E+02   -.342E+03 -.319E+03 -.492E+02   0.168E+02 0.137E+02 0.888E+01
   -.324E+03 0.364E+02 -.109E+03   0.346E+03 -.369E+02 0.862E+02   -.228E+02 0.472E+00 0.229E+02
   -.385E+03 -.430E+02 -.477E+02   0.406E+03 0.497E+02 0.241E+02   -.216E+02 -.671E+01 0.237E+02
   0.106E+03 -.237E+03 -.137E+02   -.114E+03 0.245E+03 -.135E+02   0.864E+01 -.822E+01 0.278E+02
   0.331E+03 0.283E+02 0.743E+02   -.354E+03 -.348E+02 -.505E+02   0.229E+02 0.647E+01 -.239E+02
   -.268E+02 0.247E+03 0.722E+02   0.343E+02 -.254E+03 -.450E+02   -.754E+01 0.728E+01 -.276E+02
   0.243E+03 0.249E+02 0.191E+03   -.250E+03 -.250E+02 -.187E+03   0.660E+01 0.903E-01 -.446E+01
   0.318E+03 -.462E+02 0.718E+02   -.340E+03 0.459E+02 -.484E+02   0.217E+02 0.300E+00 -.236E+02
   -.328E+03 0.319E+03 0.984E+02   0.351E+03 -.341E+03 -.900E+02   -.233E+02 0.212E+02 -.854E+01
   -.170E+03 0.421E+03 -.539E+02   0.177E+03 -.442E+03 0.570E+02   -.637E+01 0.202E+02 -.316E+01
   -.134E+03 -.204E+03 0.111E+03   0.144E+03 0.204E+03 -.863E+02   -.102E+02 -.699E+00 -.245E+02
   -.305E+03 -.326E+03 -.119E+03   0.322E+03 0.339E+03 0.129E+03   -.169E+02 -.138E+02 -.962E+01
   -.153E+03 -.264E+03 0.542E+02   0.156E+03 0.278E+03 -.322E+02   -.339E+01 -.140E+02 -.219E+02
 -----------------------------------------------------------------------------------------------
   -.613E+01 0.322E+01 0.229E+01   -.568E-12 0.114E-12 -.782E-12   0.635E+01 -.351E+01 -.246E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77317      6.36077     10.31835         0.043551      0.015537     -0.002734
     -1.26665      2.60634     12.81266         0.005047      0.012113     -0.025962
      8.16346      9.14918      1.49992        -0.030183     -0.024532      0.021673
      3.00268      7.84934      7.84677         0.005542     -0.008898      0.005825
      3.87977      3.94095      6.42815         0.021744      0.047455     -0.030232
     -1.20777     10.42135     11.21345        -0.009389      0.014319      0.003153
      4.94637      9.08128      1.32818        -0.018554     -0.136447      0.075931
      8.12144      1.33097      3.12080         0.020921     -0.022222      0.013485
      1.95840      2.66205     12.94088         0.015528      0.105464     -0.050729
     -3.64356     11.62046     12.96047        -0.036601      0.029002      0.002728
      5.41543      8.95611     12.69020        -0.013043     -0.014217      0.025770
      1.49316      2.80643      1.57676         0.005021      0.017261     -0.010854
     10.54744      0.12319      1.35384         0.031952     -0.036063      0.002279
     -1.48978      5.22116      7.95586         0.009224     -0.007061      0.031684
      9.63494      3.94269      3.23323        -0.009720      0.014314     -0.009397
      5.09499      1.13036      3.28289        -0.025320     -0.003281     -0.013483
      1.71970      5.12463     11.14009        -0.009411      0.011611     -0.004582
      8.40686      1.13502      6.21312         0.008095     -0.010477      0.015322
     -1.52317     10.66636      8.12555         0.000255      0.003045     -0.022973
      5.18270      6.60929      3.12377         0.006577      0.008228      0.022314
      1.80081     10.62161     11.03357         0.014192     -0.002401     -0.000583
     -2.72829      7.81613     11.07701         0.000228     -0.014490      0.008310
      8.38335      6.55790      6.36484        -0.027289      0.016762     -0.018895
     -1.39375      5.07451     11.13209         0.190115     -0.083740      0.022253
      5.31263      1.32191      6.50836        -0.019595     -0.046272      0.110308
      5.30045      6.63522      6.38017        -0.414386      0.004467     -0.560457
     -3.02820      7.90138      8.00838         0.031735      0.012121      0.054548
      3.64927      3.87755      3.26812         0.028744      0.652989     -0.004091
      3.23309      7.87314     11.00682        -0.047959     -0.393752     -0.022973
      9.90950      3.88827      6.32322         0.003242     -0.062484      0.024122
     -4.03691     11.81867      1.70353        -0.008862     -0.075773     -0.084501
      1.58001      5.16076      7.88702         0.174279      0.036241      0.308199
      1.55817     10.46125      7.80886         0.097381      0.015743     -0.003171
     -5.09555      8.97564     12.90202        -0.066474      0.055647      0.066841
      8.30768      6.67261      3.17714        -0.314916      0.128747     -0.092450
     10.93146     -0.06023     12.59327        -0.047554      0.037827      0.095432
     11.99576      2.77086      1.40177         0.090520     -0.052466     -0.039360
     11.91990      1.26375      1.52175         0.003392      0.027351      0.012635
     -1.33861      8.79547     11.05558         0.000059     -0.006562      0.000055
      0.03739      5.38548     11.54757        -0.128098     -0.012913     -0.006241
     -1.93768      6.86696      7.64865         0.013880     -0.007469     -0.018703
      2.12339      6.54821      7.40746        -0.028954     -0.042128     -0.014169
      6.77850      1.51863      6.82593         0.005709     -0.003934     -0.007317
      5.14637     10.63033     12.21794         0.029273     -0.034242     -0.022660
      6.59759      9.21627      1.48786         0.009912      0.012390     -0.010973
     -5.02240     10.48268     12.78963        -0.003131     -0.018634     -0.006482
      8.24732      2.95951      3.24334         0.004274      0.015065      0.003128
      4.75573      5.24900      6.85174         0.011020     -0.030305      0.036900
      4.44870      2.70292      2.79970         0.187846     -0.342741     -0.093469
      2.52184      9.07628     11.53854        -0.100083      0.195306      0.068394
      0.09515     10.27614      7.48050        -0.080225     -0.006214     -0.017192
      8.82700      4.91963      6.70182        -0.036703      0.037523      0.020226
      0.29956      2.54916     12.80982        -0.009385     -0.006626      0.004429
      1.73218      1.11663      2.03652        -0.030262      0.035736      0.021714
      6.87441      6.35553      2.76914         0.238319      0.022730      0.023770
     10.99567      3.51494      2.24209        -0.063011      0.048818      0.054167
     -2.28138     10.91494     12.28160         0.044175     -0.023769     -0.020946
     -1.85791      3.75152     11.80594        -0.009493     -0.007271      0.006284
     11.15488      4.12147      7.17703         0.001645     -0.001943     -0.002120
      4.44756      7.70852      7.11839         0.011504      0.011674      0.032244
      4.68203      0.18225      7.27100         0.022348      0.039037     -0.047763
      4.72529      7.92046     11.37530         0.029518      0.001111      0.002212
      4.49541      7.90140      2.31305         0.001069      0.125059     -0.090349
      3.83570     -0.00396      2.85883         0.032567      0.000758      0.037230
     -4.25818      7.66749      7.13376        -0.052517     -0.013137     -0.040020
      2.41043      3.82191     11.92903         0.001813     -0.072532      0.054807
      2.19476      3.78994      2.87215        -0.044966     -0.035990     -0.001240
      9.80328     -0.06088     11.57416        -0.011609      0.000463     -0.014356
      8.75159      8.00724      2.50920         0.017333     -0.025247      0.015973
      2.19152     11.62689      7.09292        -0.013795     -0.016376      0.011746
      2.42795      4.09090      7.15113         0.004350     -0.023061     -0.015809
     -4.07946      8.23172     12.08447         0.059680     -0.041905     -0.052133
      9.18720      0.81823      2.05044        -0.046581      0.027851      0.018409
     -0.20359      3.20568      1.65906        -0.045747     -0.006211     -0.002411
      0.27795     10.82317     11.69200        -0.012911     -0.000381      0.015708
     -2.34256      6.15952     11.56180        -0.100062      0.120814      0.040731
      0.17448      5.02945      7.39690        -0.150536     -0.013817     -0.061858
      2.29367      9.15860      7.26071        -0.017696      0.026805     -0.007122
      4.58085      2.63625      7.02609         0.006490     -0.011788      0.002912
      7.10733      8.54292     12.60367         0.019425      0.001435     -0.005431
      4.31574     10.45548      1.79163        -0.040668      0.083939      0.011408
      2.56902      1.27199     12.49334         0.030551     -0.052353     -0.009422
      9.25662      5.59722      2.72507         0.141319     -0.166225     -0.048356
      6.70362      6.78266      6.85334         0.414753      0.030755      0.126126
      6.63481      0.90249      2.66770        -0.030239      0.001610     -0.016129
     -2.51042      9.29240      7.70142        -0.002497     -0.007151     -0.000539
      2.59494      6.59337     11.46736         0.124230      0.253606     -0.041662
      4.27972      5.17091      2.81241        -0.205516     -0.422044      0.080213
     11.72704      1.25468     12.31941         0.007103      0.004130     -0.018636
     -4.81896     10.49500      1.98527         0.010586      0.040863      0.010052
      9.39665      2.49917      6.64522         0.018748      0.048496     -0.009479
     11.70689      3.03525     14.31916        -0.010982     -0.006388      0.025013
     -1.48440     11.08032      9.75427         0.012399     -0.003190      0.026158
     -1.46299      4.81816      9.63384        -0.012069      0.012714     -0.054954
      3.18252      7.90254      9.43064        -0.010626      0.015526      0.029224
      5.01732      1.22519      5.03864        -0.009999     -0.004075     -0.126585
      4.72365      8.59060     14.19235        -0.002904      0.009913     -0.061828
     -3.46826     11.79355      0.30957        -0.018364     -0.001748      0.059244
     10.29802      4.06634      4.86335        -0.000722      0.015749     -0.024976
      5.08984      6.78681      4.89857         0.073696     -0.036221      0.503398
     -3.43461      7.71995      9.46359         0.008535     -0.004620     -0.031936
      1.77004      5.01328      9.36546        -0.036001      0.027222     -0.283309
      3.65499      3.90428      4.85384         0.012097     -0.032275      0.037952
     10.38882     -0.05417     13.99763         0.028932      0.010132     -0.095063
     -4.83377      8.70460     -0.01290         0.010791      0.003679     -0.050452
      8.41682      0.70141      4.58976        -0.014263      0.004800     -0.040155
      1.84591     10.50329      9.28575        -0.010247      0.001635      0.016632
      2.19112      3.16286      0.06983         0.007098     -0.008105      0.023415
      8.39630      6.91710      4.67390         0.029788     -0.009417      0.126983
 -----------------------------------------------------------------------------------
    total drift:                                0.225709     -0.287347     -0.166694


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.71948197 eV

  energy  without entropy=    -1006.71948197  energy(sigma->0) =    -1006.71948197
 
 d Force =-0.6447272E-02[-0.328E-01, 0.199E-01]  d Energy =-0.6059090E-02-0.388E-03
 d Force = 0.5562748E+00[ 0.418E+00, 0.694E+00]  d Ewald  = 0.4746570E+00 0.816E-01


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


    POTLOK:  cpu time      2.3080: real time      2.3135


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


 stress matrix after NEB project (eV)
      1.25164     -1.19531      0.10857
     -1.19409      0.10874      1.21536
      0.10837      1.21152     -1.01059
  FORCES: max atom, RMS     0.697028    0.163962
  FORCE total and by dimension    1.711809    0.652989
  Stress total and by dimension    2.902194    1.251643
 Steepest descent step on ions:
 trial-energy change:    0.006059  1 .order    0.006548   -0.020658    0.033755
  (g-gl).g = 0.207E-01      g.g   = 0.207E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.199E-01   g(Stress)= 0.710E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.39252  (harmonic =   0.37966) maximal distance =0.00265739
 next E    = -1006.729625   (d E  =  -0.00408)


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


    WAVPRE:  cpu time      0.0204: real time      0.0207
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46309.21 KBytes
  max/ min on nodes  :       1735.12       1033.32

    ORTHCH:  cpu time      0.1680: real time      0.1684
    POTLOK:  cpu time      2.3333: real time      2.3389
    EDDIAG:  cpu time      0.5011: real time      0.5023
     LOOP+:  cpu time    147.9434: real time    148.3152


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




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


    TRIAL :  cpu time      2.5609: real time      2.5669
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5684: real time      2.5744

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.4298816E-02  (-0.6107049E-01)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769015 magnetization       0.0164303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -63998.57324544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67733843
  PAW double counting   =     84583.78071835   -92017.45008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.54920052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72377961 eV

  energy without entropy =    -1006.72377961  energy(sigma->0) =    -1006.72377961


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




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


    TRIAL :  cpu time      3.4298: real time      3.4379
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4311: real time      3.4395

 eigenvalue-minimisations  :  3940
 total energy-change (2. order) :-0.7294000E-02  (-0.7293824E-02)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769015 magnetization       0.0164303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -63998.57324544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67733843
  PAW double counting   =     84583.78071835   -92017.45008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.55649452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.73107361 eV

  energy without entropy =    -1006.73107361  energy(sigma->0) =    -1006.73107361


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




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


    TRIAL :  cpu time      3.2269: real time      3.2346
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2281: real time      3.2360

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.1784836E-03  (-0.1784745E-03)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769015 magnetization       0.0164303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -63998.57324544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67733843
  PAW double counting   =     84583.78071835   -92017.45008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.55667300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.73125209 eV

  energy without entropy =    -1006.73125209  energy(sigma->0) =    -1006.73125209


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




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


    TRIAL :  cpu time      3.2559: real time      3.2637
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2569: real time      3.2651

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.2262935E-04  (-0.2263058E-04)
 number of electron     771.0000009 magnetization       1.0000000
 augmentation part      164.2769015 magnetization       0.0164303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -63998.57324544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67733843
  PAW double counting   =     84583.78071835   -92017.45008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.55669563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.73127472 eV

  energy without entropy =    -1006.73127472  energy(sigma->0) =    -1006.73127472


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




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


    TRIAL :  cpu time      2.2503: real time      2.2557
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      2.4019: real time      2.4080

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.1954773E-05  (-0.1954298E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2702596 magnetization       0.0163560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -63998.57324544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67733843
  PAW double counting   =     84583.78071835   -92017.45008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21788.55669759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.73127668 eV

  energy without entropy =    -1006.73127668  energy(sigma->0) =    -1006.73127668


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




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


    POTLOK:  cpu time      0.4653: real time      0.4664
    SETDIJ:  cpu time      1.7484: real time      1.7526
    TRIAL :  cpu time      1.8831: real time      1.8878
    CORREC:  cpu time      3.1775: real time      3.1853
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4265: real time      7.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4307833E-02  (-0.2051776E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2667510 magnetization       0.0162706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64005.86583623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10911049
  PAW double counting   =     84572.33548816   -92005.58169654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.11472589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72696885 eV

  energy without entropy =    -1006.72696885  energy(sigma->0) =    -1006.72696885


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




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


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8287: real time      1.8330
    TRIAL :  cpu time      1.8654: real time      1.8700
    CORREC:  cpu time      3.1842: real time      3.1921
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4941: real time      7.5127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2167979E-03  (-0.1144709E-02)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2664405 magnetization       0.0161440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64005.01642776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07129235
  PAW double counting   =     84571.84098084   -92004.76346872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.25025352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72718564 eV

  energy without entropy =    -1006.72718564  energy(sigma->0) =    -1006.72718564


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




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


    POTLOK:  cpu time      0.4679: real time      0.4691
    SETDIJ:  cpu time      1.8967: real time      1.9012
    TRIAL :  cpu time      1.8541: real time      1.8588
    CORREC:  cpu time      3.2235: real time      3.2313
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5939: real time      7.6129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1124662E-02  (-0.1313869E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2647665 magnetization       0.0164309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64001.99247451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86813096
  PAW double counting   =     84577.21752489   -92010.52866618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.68351663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72831031 eV

  energy without entropy =    -1006.72831031  energy(sigma->0) =    -1006.72831031


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




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


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8294: real time      1.8337
    TRIAL :  cpu time      1.8424: real time      1.8470
    CORREC:  cpu time      3.1984: real time      3.2063
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.4894: real time      7.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1104147E-03  (-0.1735308E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2563975 magnetization       0.0167929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.23683249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87276930
  PAW double counting   =     84578.17185408   -92011.59214716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.33475561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72842072 eV

  energy without entropy =    -1006.72842072  energy(sigma->0) =    -1006.72842072


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




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


    POTLOK:  cpu time      0.4649: real time      0.4660
    SETDIJ:  cpu time      1.8269: real time      1.8312
    TRIAL :  cpu time      1.9092: real time      1.9140
    CORREC:  cpu time      3.3214: real time      3.3295
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.6765: real time      7.6954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659706E-03  (-0.1226019E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2558563 magnetization       0.0166502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64001.90419014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85744350
  PAW double counting   =     84578.31686673   -92011.39474364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.99465430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72858669 eV

  energy without entropy =    -1006.72858669  energy(sigma->0) =    -1006.72858669


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




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


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8611: real time      1.8655
    TRIAL :  cpu time      1.8509: real time      1.8555
    CORREC:  cpu time      3.2141: real time      3.2220
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5477: real time      7.5664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1564133E-03  (-0.8670179E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2618739 magnetization       0.0164971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.01096326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86343608
  PAW double counting   =     84578.21714788   -92011.29711534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.89193962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72874310 eV

  energy without entropy =    -1006.72874310  energy(sigma->0) =    -1006.72874310


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




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


    POTLOK:  cpu time      0.4674: real time      0.4686
    SETDIJ:  cpu time      1.8671: real time      1.8716
    TRIAL :  cpu time      1.8795: real time      1.8844
    CORREC:  cpu time      3.2142: real time      3.2220
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5809: real time      7.5999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1407276E-03  (-0.1134156E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2705708 magnetization       0.0164217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.38640913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88132562
  PAW double counting   =     84578.05372064   -92011.41802547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.25018665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72888383 eV

  energy without entropy =    -1006.72888383  energy(sigma->0) =    -1006.72888383


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




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


    POTLOK:  cpu time      0.4794: real time      0.4806
    SETDIJ:  cpu time      1.8516: real time      1.8560
    TRIAL :  cpu time      1.8456: real time      1.8502
    CORREC:  cpu time      3.2780: real time      3.2860
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6068: real time      7.6255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2097663E-03  (-0.3650741E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2729630 magnetization       0.0165720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.40243205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88711444
  PAW double counting   =     84577.00737234   -92010.57564722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.03619227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72909360 eV

  energy without entropy =    -1006.72909360  energy(sigma->0) =    -1006.72909360


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




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


    POTLOK:  cpu time      0.4645: real time      0.4656
    SETDIJ:  cpu time      1.8161: real time      1.8204
    TRIAL :  cpu time      1.9026: real time      1.9074
    CORREC:  cpu time      3.1595: real time      3.1673
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.4964: real time      7.5150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5372069E-04  (-0.1995836E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2731749 magnetization       0.0167360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.41516587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88858273
  PAW double counting   =     84576.76392540   -92010.36565128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.99152947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914732 eV

  energy without entropy =    -1006.72914732  energy(sigma->0) =    -1006.72914732


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




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


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.9119: real time      1.9164
    TRIAL :  cpu time      1.8362: real time      1.8409
    CORREC:  cpu time      3.2029: real time      3.2107
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5700: real time      7.5889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2068075E-05  (-0.1661221E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2720542 magnetization       0.0168213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.47856133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89042311
  PAW double counting   =     84576.89424244   -92010.48566288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.94028189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914939 eV

  energy without entropy =    -1006.72914939  energy(sigma->0) =    -1006.72914939


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




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


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8222: real time      1.8265
    TRIAL :  cpu time      1.9381: real time      1.9431
    CORREC:  cpu time      3.1955: real time      3.2033
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5831: real time      7.6022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1178884E-04  (-0.9521068E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2712952 magnetization       0.0167468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.45146331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88804233
  PAW double counting   =     84577.05699292   -92010.57077764
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04262308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72913760 eV

  energy without entropy =    -1006.72913760  energy(sigma->0) =    -1006.72913760


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




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


    POTLOK:  cpu time      0.4709: real time      0.4720
    SETDIJ:  cpu time      1.8133: real time      1.8176
    TRIAL :  cpu time      1.8558: real time      1.8604
    CORREC:  cpu time      3.1957: real time      3.2035
    EDDIAG:  cpu time      0.4940: real time      0.4952
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.9804: real time      8.0002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1579290E-05  (-0.6479365E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2707175 magnetization       0.0166824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27540663
  Ewald energy   TEWEN  =     -5558.16155706
  -Hartree energ DENC   =    -64002.38598041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88478297
  PAW double counting   =     84577.10754008   -92010.57720316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.14896667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72913602 eV

  energy without entropy =    -1006.72913602  energy(sigma->0) =    -1006.72913602


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


  average scaling for gradient   0.3719


 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 -86.2650       2 -53.6334       3 -53.6375       4 -55.1023       5 -54.9941
       6 -50.9866       7 -51.6657       8 -50.9616       9 -51.6559      10-104.3989
      11-105.5887      12-105.3154      13-104.3964      14-106.1828      15-105.1774
      16-105.1879      17-105.8049      18-105.2562      19-105.2797      20-105.6909
      21-105.2944      22-105.1837      23-106.1523      24 -85.3544      25 -85.4143
      26 -86.4810      27 -84.9152      28 -85.4606      29 -85.8399      30 -84.9077
      31 -84.9468      32 -86.5474      33 -85.4559      34 -84.9726      35 -85.3389
      36 -84.9981      37 -84.9124      38-124.8143      39-123.2723      40-125.5025
      41-125.3760      42-127.4448      43-125.4186      44-125.1687      45-124.9270
      46-124.8524      47-123.2384      48-127.3399      49-125.3842      50-125.6394
      51-125.4446      52-125.3556      53-124.9076      54-125.0705      55-125.4953
      56-125.1061      57-123.0206      58-126.1874      59-125.2991      60-127.2987
      61-125.3562      62-126.1285      63-123.6574      64-125.0112      65-125.2925
      66-123.7060      67-125.3560      68-125.0382      69-126.1926      70-125.3750
      71-127.3077      72-125.1348      73-122.9882      74-125.1019      75-123.2105
      76-125.2714      77-126.3125      78-126.7610      79-126.7227      80-125.2393
      81-123.2764      82-123.2713      83-125.2432      84-126.2438      85-123.1461
      86-125.1101      87-125.7909      88-125.5383      89-126.0291      90-126.0190
      91-125.1047      92-125.9225      93-123.2109      94-125.6556      95-127.1627
      96-125.4717      97-123.6748      98-124.8663      99-125.0077     100-126.2682
     101-124.9969     102-126.3848     103-126.9221     104-124.8958     105-125.9471
     106-123.1910     107-125.5562     108-123.5626     109-125.6180
 
 
 
 E-fermi :   0.9583     XC(G=0):  -6.6289     alpha+bet : -6.0470

 Fermi energy:         0.9582804194

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0557      1.00000
      2    -140.9473      1.00000
      3    -139.5820      1.00000
      4    -139.5786      1.00000
      5    -137.5995      1.00000
      6    -137.5892      1.00000
      7    -136.9200      1.00000
      8    -136.8959      1.00000
      9    -113.6051      1.00000
     10    -107.0059      1.00000
     11    -106.9766      1.00000
     12    -106.6287      1.00000
     13    -106.5160      1.00000
     14    -106.4141      1.00000
     15    -106.1392      1.00000
     16    -106.1153      1.00000
     17    -106.1032      1.00000
     18    -106.0810      1.00000
     19    -106.0096      1.00000
     20    -106.0088      1.00000
     21    -106.0032      1.00000
     22    -105.2195      1.00000
     23    -105.2184      1.00000
     24     -95.2963      1.00000
     25     -95.2790      1.00000
     26     -95.2497      1.00000
     27     -95.1865      1.00000
     28     -95.1694      1.00000
     29     -95.1425      1.00000
     30     -93.8112      1.00000
     31     -93.8097      1.00000
     32     -93.8083      1.00000
     33     -93.8057      1.00000
     34     -93.7797      1.00000
     35     -93.7758      1.00000
     36     -91.8651      1.00000
     37     -91.8578      1.00000
     38     -91.7954      1.00000
     39     -91.7840      1.00000
     40     -91.7833      1.00000
     41     -91.7748      1.00000
     42     -91.1444      1.00000
     43     -91.1333      1.00000
     44     -91.1260      1.00000
     45     -91.1201      1.00000
     46     -91.1095      1.00000
     47     -91.1017      1.00000
     48     -69.5600      1.00000
     49     -69.5319      1.00000
     50     -69.4689      1.00000
     51     -66.7579      1.00000
     52     -66.7294      1.00000
     53     -66.7288      1.00000
     54     -66.7188      1.00000
     55     -66.6990      1.00000
     56     -66.6890      1.00000
     57     -66.4026      1.00000
     58     -66.3635      1.00000
     59     -66.3049      1.00000
     60     -66.2897      1.00000
     61     -66.2460      1.00000
     62     -66.1962      1.00000
     63     -66.1765      1.00000
     64     -66.1449      1.00000
     65     -66.1060      1.00000
     66     -65.8909      1.00000
     67     -65.8860      1.00000
     68     -65.8793      1.00000
     69     -65.8656      1.00000
     70     -65.8635      1.00000
     71     -65.8416      1.00000
     72     -65.8397      1.00000
     73     -65.8332      1.00000
     74     -65.8178      1.00000
     75     -65.7891      1.00000
     76     -65.7812      1.00000
     77     -65.7781      1.00000
     78     -65.7671      1.00000
     79     -65.7614      1.00000
     80     -65.7580      1.00000
     81     -65.7552      1.00000
     82     -65.7549      1.00000
     83     -65.7478      1.00000
     84     -65.6933      1.00000
     85     -65.6889      1.00000
     86     -65.6764      1.00000
     87     -64.9911      1.00000
     88     -64.9906      1.00000
     89     -64.9549      1.00000
     90     -64.9512      1.00000
     91     -64.8996      1.00000
     92     -64.8991      1.00000
     93     -26.1645      1.00000
     94     -25.7964      1.00000
     95     -25.3446      1.00000
     96     -25.0839      1.00000
     97     -24.9137      1.00000
     98     -24.8016      1.00000
     99     -24.7885      1.00000
    100     -24.7714      1.00000
    101     -24.4437      1.00000
    102     -24.4333      1.00000
    103     -24.3330      1.00000
    104     -24.2651      1.00000
    105     -24.2460      1.00000
    106     -24.2285      1.00000
    107     -24.1462      1.00000
    108     -23.8413      1.00000
    109     -23.7293      1.00000
    110     -23.3701      1.00000
    111     -23.3323      1.00000
    112     -23.0944      1.00000
    113     -23.0812      1.00000
    114     -22.9771      1.00000
    115     -22.9680      1.00000
    116     -22.9407      1.00000
    117     -22.9223      1.00000
    118     -22.8583      1.00000
    119     -22.6143      1.00000
    120     -22.4740      1.00000
    121     -22.4048      1.00000
    122     -22.3738      1.00000
    123     -22.2696      1.00000
    124     -22.2233      1.00000
    125     -22.2008      1.00000
    126     -22.1816      1.00000
    127     -22.1788      1.00000
    128     -22.1624      1.00000
    129     -22.1275      1.00000
    130     -22.1195      1.00000
    131     -22.0667      1.00000
    132     -22.0420      1.00000
    133     -21.9894      1.00000
    134     -21.9596      1.00000
    135     -21.9060      1.00000
    136     -21.8288      1.00000
    137     -21.7905      1.00000
    138     -21.7698      1.00000
    139     -21.7596      1.00000
    140     -21.7270      1.00000
    141     -21.7061      1.00000
    142     -21.6966      1.00000
    143     -21.6909      1.00000
    144     -21.6702      1.00000
    145     -21.6368      1.00000
    146     -21.6241      1.00000
    147     -21.6052      1.00000
    148     -21.5950      1.00000
    149     -21.4865      1.00000
    150     -21.4695      1.00000
    151     -20.5369      1.00000
    152     -20.4943      1.00000
    153     -20.4577      1.00000
    154     -20.4389      1.00000
    155     -19.8744      1.00000
    156     -19.8423      1.00000
    157     -19.6034      1.00000
    158     -19.5781      1.00000
    159     -19.4070      1.00000
    160     -19.3501      1.00000
    161     -19.3135      1.00000
    162     -19.2856      1.00000
    163     -19.2024      1.00000
    164     -19.1610      1.00000
    165     -14.7259      1.00000
    166     -13.8824      1.00000
    167     -13.4934      1.00000
    168     -13.1425      1.00000
    169     -13.0235      1.00000
    170     -12.9169      1.00000
    171     -12.5569      1.00000
    172     -12.5011      1.00000
    173     -12.0330      1.00000
    174     -11.9340      1.00000
    175     -11.9169      1.00000
    176     -11.7442      1.00000
    177     -11.6587      1.00000
    178     -11.6177      1.00000
    179     -11.3869      1.00000
    180     -11.3297      1.00000
    181     -11.1462      1.00000
    182     -10.8418      1.00000
    183     -10.5089      1.00000
    184     -10.4711      1.00000
    185     -10.4156      1.00000
    186     -10.2972      1.00000
    187     -10.2261      1.00000
    188     -10.0962      1.00000
    189     -10.0063      1.00000
    190      -9.9459      1.00000
    191      -9.7975      1.00000
    192      -9.7283      1.00000
    193      -9.6777      1.00000
    194      -9.6248      1.00000
    195      -9.5837      1.00000
    196      -9.5628      1.00000
    197      -9.5238      1.00000
    198      -9.4859      1.00000
    199      -9.3618      1.00000
    200      -9.3559      1.00000
    201      -9.3265      1.00000
    202      -9.2315      1.00000
    203      -9.1165      1.00000
    204      -9.0699      1.00000
    205      -9.0327      1.00000
    206      -8.9649      1.00000
    207      -8.8962      1.00000
    208      -8.8731      1.00000
    209      -8.8316      1.00000
    210      -8.7625      1.00000
    211      -8.7353      1.00000
    212      -8.6668      1.00000
    213      -8.5626      1.00000
    214      -8.5476      1.00000
    215      -8.5271      1.00000
    216      -8.5002      1.00000
    217      -8.3975      1.00000
    218      -8.3459      1.00000
    219      -8.3318      1.00000
    220      -8.3153      1.00000
    221      -8.2480      1.00000
    222      -8.2119      1.00000
    223      -8.1159      1.00000
    224      -8.0131      1.00000
    225      -7.9833      1.00000
    226      -7.9094      1.00000
    227      -7.7995      1.00000
    228      -7.5771      1.00000
    229      -7.5344      1.00000
    230      -7.4953      1.00000
    231      -7.3972      1.00000
    232      -7.2040      1.00000
    233      -7.1299      1.00000
    234      -7.0969      1.00000
    235      -7.0321      1.00000
    236      -7.0063      1.00000
    237      -6.9534      1.00000
    238      -6.9337      1.00000
    239      -6.8796      1.00000
    240      -6.8121      1.00000
    241      -6.7690      1.00000
    242      -6.7056      1.00000
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    520       9.7265      0.00000
 Fermi energy:         0.9582804194

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0560      1.00000
      2    -140.9473      1.00000
      3    -139.5820      1.00000
      4    -139.5786      1.00000
      5    -137.5994      1.00000
      6    -137.5892      1.00000
      7    -136.9200      1.00000
      8    -136.8960      1.00000
      9    -113.5291      1.00000
     10    -107.0059      1.00000
     11    -106.9766      1.00000
     12    -106.6287      1.00000
     13    -106.5160      1.00000
     14    -106.4137      1.00000
     15    -106.1392      1.00000
     16    -106.1152      1.00000
     17    -106.1032      1.00000
     18    -106.0810      1.00000
     19    -106.0096      1.00000
     20    -106.0088      1.00000
     21    -106.0032      1.00000
     22    -105.2195      1.00000
     23    -105.2184      1.00000
     24     -95.2963      1.00000
     25     -95.2791      1.00000
     26     -95.2496      1.00000
     27     -95.1864      1.00000
     28     -95.1693      1.00000
     29     -95.1424      1.00000
     30     -93.8112      1.00000
     31     -93.8097      1.00000
     32     -93.8083      1.00000
     33     -93.8057      1.00000
     34     -93.7797      1.00000
     35     -93.7758      1.00000
     36     -91.8651      1.00000
     37     -91.8578      1.00000
     38     -91.7954      1.00000
     39     -91.7840      1.00000
     40     -91.7833      1.00000
     41     -91.7748      1.00000
     42     -91.1444      1.00000
     43     -91.1333      1.00000
     44     -91.1260      1.00000
     45     -91.1201      1.00000
     46     -91.1095      1.00000
     47     -91.1017      1.00000
     48     -69.4707      1.00000
     49     -69.4262      1.00000
     50     -69.3933      1.00000
     51     -66.7579      1.00000
     52     -66.7294      1.00000
     53     -66.7288      1.00000
     54     -66.7188      1.00000
     55     -66.6990      1.00000
     56     -66.6889      1.00000
     57     -66.4026      1.00000
     58     -66.3634      1.00000
     59     -66.3049      1.00000
     60     -66.2896      1.00000
     61     -66.2460      1.00000
     62     -66.1961      1.00000
     63     -66.1755      1.00000
     64     -66.1443      1.00000
     65     -66.1055      1.00000
     66     -65.8909      1.00000
     67     -65.8858      1.00000
     68     -65.8793      1.00000
     69     -65.8656      1.00000
     70     -65.8634      1.00000
     71     -65.8416      1.00000
     72     -65.8397      1.00000
     73     -65.8332      1.00000
     74     -65.8178      1.00000
     75     -65.7891      1.00000
     76     -65.7811      1.00000
     77     -65.7781      1.00000
     78     -65.7671      1.00000
     79     -65.7614      1.00000
     80     -65.7580      1.00000
     81     -65.7552      1.00000
     82     -65.7549      1.00000
     83     -65.7478      1.00000
     84     -65.6933      1.00000
     85     -65.6889      1.00000
     86     -65.6765      1.00000
     87     -64.9911      1.00000
     88     -64.9906      1.00000
     89     -64.9549      1.00000
     90     -64.9512      1.00000
     91     -64.8996      1.00000
     92     -64.8991      1.00000
     93     -26.1625      1.00000
     94     -25.7936      1.00000
     95     -25.3340      1.00000
     96     -25.0821      1.00000
     97     -24.9112      1.00000
     98     -24.8014      1.00000
     99     -24.7884      1.00000
    100     -24.7713      1.00000
    101     -24.4435      1.00000
    102     -24.4331      1.00000
    103     -24.3302      1.00000
    104     -24.2647      1.00000
    105     -24.2458      1.00000
    106     -24.2283      1.00000
    107     -24.1460      1.00000
    108     -23.8379      1.00000
    109     -23.7255      1.00000
    110     -23.3658      1.00000
    111     -23.3169      1.00000
    112     -23.0933      1.00000
    113     -23.0794      1.00000
    114     -22.9730      1.00000
    115     -22.9668      1.00000
    116     -22.9398      1.00000
    117     -22.9220      1.00000
    118     -22.8579      1.00000
    119     -22.5810      1.00000
    120     -22.4654      1.00000
    121     -22.4044      1.00000
    122     -22.3724      1.00000
    123     -22.2689      1.00000
    124     -22.2228      1.00000
    125     -22.2006      1.00000
    126     -22.1815      1.00000
    127     -22.1785      1.00000
    128     -22.1620      1.00000
    129     -22.1267      1.00000
    130     -22.1191      1.00000
    131     -22.0664      1.00000
    132     -22.0419      1.00000
    133     -21.9893      1.00000
    134     -21.9596      1.00000
    135     -21.9057      1.00000
    136     -21.8274      1.00000
    137     -21.7903      1.00000
    138     -21.7697      1.00000
    139     -21.7596      1.00000
    140     -21.7268      1.00000
    141     -21.7060      1.00000
    142     -21.6965      1.00000
    143     -21.6904      1.00000
    144     -21.6697      1.00000
    145     -21.6366      1.00000
    146     -21.6239      1.00000
    147     -21.6048      1.00000
    148     -21.5949      1.00000
    149     -21.4863      1.00000
    150     -21.4694      1.00000
    151     -20.5368      1.00000
    152     -20.4943      1.00000
    153     -20.4574      1.00000
    154     -20.4385      1.00000
    155     -19.8739      1.00000
    156     -19.8418      1.00000
    157     -19.6033      1.00000
    158     -19.5781      1.00000
    159     -19.4068      1.00000
    160     -19.3501      1.00000
    161     -19.3135      1.00000
    162     -19.2856      1.00000
    163     -19.2023      1.00000
    164     -19.1610      1.00000
    165     -14.7238      1.00000
    166     -13.8797      1.00000
    167     -13.4912      1.00000
    168     -13.1422      1.00000
    169     -13.0233      1.00000
    170     -12.9124      1.00000
    171     -12.5552      1.00000
    172     -12.5006      1.00000
    173     -12.0326      1.00000
    174     -11.9335      1.00000
    175     -11.9161      1.00000
    176     -11.7429      1.00000
    177     -11.6584      1.00000
    178     -11.6173      1.00000
    179     -11.3866      1.00000
    180     -11.3273      1.00000
    181     -11.1417      1.00000
    182     -10.8400      1.00000
    183     -10.5073      1.00000
    184     -10.4664      1.00000
    185     -10.4140      1.00000
    186     -10.2958      1.00000
    187     -10.2244      1.00000
    188     -10.0921      1.00000
    189     -10.0030      1.00000
    190      -9.9441      1.00000
    191      -9.7939      1.00000
    192      -9.7280      1.00000
    193      -9.6762      1.00000
    194      -9.6235      1.00000
    195      -9.5816      1.00000
    196      -9.5619      1.00000
    197      -9.5220      1.00000
    198      -9.4849      1.00000
    199      -9.3600      1.00000
    200      -9.3538      1.00000
    201      -9.3251      1.00000
    202      -9.2301      1.00000
    203      -9.1119      1.00000
    204      -9.0692      1.00000
    205      -9.0230      1.00000
    206      -8.9635      1.00000
    207      -8.8929      1.00000
    208      -8.8727      1.00000
    209      -8.8302      1.00000
    210      -8.7608      1.00000
    211      -8.7344      1.00000
    212      -8.6659      1.00000
    213      -8.5610      1.00000
    214      -8.5465      1.00000
    215      -8.5268      1.00000
    216      -8.4996      1.00000
    217      -8.3971      1.00000
    218      -8.3449      1.00000
    219      -8.3314      1.00000
    220      -8.3146      1.00000
    221      -8.2466      1.00000
    222      -8.2110      1.00000
    223      -8.1153      1.00000
    224      -8.0124      1.00000
    225      -7.9804      1.00000
    226      -7.9093      1.00000
    227      -7.7943      1.00000
    228      -7.5656      1.00000
    229      -7.5265      1.00000
    230      -7.4919      1.00000
    231      -7.3962      1.00000
    232      -7.1792      1.00000
    233      -7.0955      1.00000
    234      -7.0949      1.00000
    235      -7.0277      1.00000
    236      -7.0018      1.00000
    237      -6.9522      1.00000
    238      -6.9314      1.00000
    239      -6.8717      1.00000
    240      -6.8079      1.00000
    241      -6.7667      1.00000
    242      -6.7049      1.00000
    243      -6.6495      1.00000
    244      -6.6143      1.00000
    245      -6.5622      1.00000
    246      -6.4801      1.00000
    247      -6.4336      1.00000
    248      -6.4121      1.00000
    249      -6.3925      1.00000
    250      -6.3798      1.00000
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    252      -6.3021      1.00000
    253      -6.2783      1.00000
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    255      -6.2093      1.00000
    256      -6.1817      1.00000
    257      -6.1414      1.00000
    258      -6.1170      1.00000
    259      -6.0969      1.00000
    260      -6.0684      1.00000
    261      -6.0281      1.00000
    262      -6.0025      1.00000
    263      -5.9859      1.00000
    264      -5.9580      1.00000
    265      -5.9476      1.00000
    266      -5.8906      1.00000
    267      -5.8724      1.00000
    268      -5.8543      1.00000
    269      -5.8384      1.00000
    270      -5.8047      1.00000
    271      -5.7946      1.00000
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    276      -5.6506      1.00000
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    278      -5.6319      1.00000
    279      -5.6163      1.00000
    280      -5.5884      1.00000
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    288      -5.3657      1.00000
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    292      -5.2671      1.00000
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    294      -5.2229      1.00000
    295      -5.2110      1.00000
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    297      -5.1368      1.00000
    298      -5.1224      1.00000
    299      -5.1158      1.00000
    300      -5.0976      1.00000
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    303      -5.0101      1.00000
    304      -5.0035      1.00000
    305      -4.9564      1.00000
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    307      -4.8926      1.00000
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    309      -4.8587      1.00000
    310      -4.8508      1.00000
    311      -4.8049      1.00000
    312      -4.7335      1.00000
    313      -4.6813      1.00000
    314      -4.5393      1.00000
    315      -4.5031      1.00000
    316      -4.4866      1.00000
    317      -4.4573      1.00000
    318      -4.3815      1.00000
    319      -4.3494      1.00000
    320      -4.3032      1.00000
    321      -4.2865      1.00000
    322      -4.2061      1.00000
    323      -4.1671      1.00000
    324      -4.1587      1.00000
    325      -4.1291      1.00000
    326      -4.1020      1.00000
    327      -4.0801      1.00000
    328      -4.0754      1.00000
    329      -4.0030      1.00000
    330      -3.9994      1.00000
    331      -3.9532      1.00000
    332      -3.9435      1.00000
    333      -3.9240      1.00000
    334      -3.8878      1.00000
    335      -3.8758      1.00000
    336      -3.8373      1.00000
    337      -3.7899      1.00000
    338      -3.7808      1.00000
    339      -3.7522      1.00000
    340      -3.7400      1.00000
    341      -3.6884      1.00000
    342      -3.6431      1.00000
    343      -3.6308      1.00000
    344      -3.6008      1.00000
    345      -3.5870      1.00000
    346      -3.5443      1.00000
    347      -3.5366      1.00000
    348      -3.5146      1.00000
    349      -3.4926      1.00000
    350      -3.4893      1.00000
    351      -3.4539      1.00000
    352      -3.4218      1.00000
    353      -3.4137      1.00000
    354      -3.4038      1.00000
    355      -3.3762      1.00000
    356      -3.3698      1.00000
    357      -3.3298      1.00000
    358      -3.3185      1.00000
    359      -3.2913      1.00000
    360      -3.2792      1.00000
    361      -3.2573      1.00000
    362      -3.2231      1.00000
    363      -3.1990      1.00000
    364      -3.1531      1.00000
    365      -2.9717      1.00000
    366      -2.9271      1.00000
    367      -2.8750      1.00000
    368      -2.8549      1.00000
    369      -2.8013      1.00000
    370      -2.7737      1.00000
    371      -2.5200      1.00000
    372      -2.4909      1.00000
    373      -2.2761      1.00000
    374      -2.2407      1.00000
    375      -2.0346      1.00000
    376      -1.9950      1.00000
    377      -1.9235      1.00000
    378      -1.9151      1.00000
    379      -1.8869      1.00000
    380      -1.8716      1.00000
    381      -0.0644      1.00000
    382      -0.0095      1.00000
    383      -0.0053      1.00000
    384       0.0298      1.00000
    385       0.1977      1.00000
    386       2.0712      0.00000
    387       3.3621      0.00000
    388       4.0644      0.00000
    389       4.1361      0.00000
    390       4.4486      0.00000
    391       4.5120      0.00000
    392       4.7734      0.00000
    393       4.8883      0.00000
    394       4.9367      0.00000
    395       5.0296      0.00000
    396       5.1172      0.00000
    397       5.2016      0.00000
    398       5.3088      0.00000
    399       5.4146      0.00000
    400       5.4766      0.00000
    401       5.4957      0.00000
    402       5.5702      0.00000
    403       5.6446      0.00000
    404       5.7004      0.00000
    405       5.7653      0.00000
    406       5.7997      0.00000
    407       5.8353      0.00000
    408       5.8532      0.00000
    409       5.8922      0.00000
    410       5.9887      0.00000
    411       6.0315      0.00000
    412       6.1208      0.00000
    413       6.2003      0.00000
    414       6.2619      0.00000
    415       6.2871      0.00000
    416       6.3069      0.00000
    417       6.3331      0.00000
    418       6.3681      0.00000
    419       6.4644      0.00000
    420       6.5442      0.00000
    421       6.5829      0.00000
    422       6.6666      0.00000
    423       6.7683      0.00000
    424       6.7803      0.00000
    425       6.8148      0.00000
    426       6.8361      0.00000
    427       6.8581      0.00000
    428       6.9165      0.00000
    429       6.9368      0.00000
    430       6.9503      0.00000
    431       6.9944      0.00000
    432       7.0111      0.00000
    433       7.0523      0.00000
    434       7.0794      0.00000
    435       7.0825      0.00000
    436       7.1279      0.00000
    437       7.1519      0.00000
    438       7.1642      0.00000
    439       7.1851      0.00000
    440       7.2184      0.00000
    441       7.2539      0.00000
    442       7.2734      0.00000
    443       7.2926      0.00000
    444       7.3128      0.00000
    445       7.3802      0.00000
    446       7.4057      0.00000
    447       7.4170      0.00000
    448       7.4493      0.00000
    449       7.4639      0.00000
    450       7.4772      0.00000
    451       7.4959      0.00000
    452       7.5265      0.00000
    453       7.5797      0.00000
    454       7.6007      0.00000
    455       7.6215      0.00000
    456       7.6387      0.00000
    457       7.6654      0.00000
    458       7.7018      0.00000
    459       7.7148      0.00000
    460       7.7679      0.00000
    461       7.8158      0.00000
    462       7.8195      0.00000
    463       7.8313      0.00000
    464       7.8574      0.00000
    465       7.8746      0.00000
    466       7.8876      0.00000
    467       7.9230      0.00000
    468       7.9481      0.00000
    469       7.9704      0.00000
    470       8.0152      0.00000
    471       8.0493      0.00000
    472       8.0694      0.00000
    473       8.1016      0.00000
    474       8.1174      0.00000
    475       8.1485      0.00000
    476       8.1884      0.00000
    477       8.2018      0.00000
    478       8.2355      0.00000
    479       8.2543      0.00000
    480       8.3156      0.00000
    481       8.3335      0.00000
    482       8.3566      0.00000
    483       8.3663      0.00000
    484       8.3856      0.00000
    485       8.4286      0.00000
    486       8.4771      0.00000
    487       8.4986      0.00000
    488       8.5196      0.00000
    489       8.5684      0.00000
    490       8.5804      0.00000
    491       8.6050      0.00000
    492       8.6718      0.00000
    493       8.6897      0.00000
    494       8.7120      0.00000
    495       8.7197      0.00000
    496       8.7642      0.00000
    497       8.7889      0.00000
    498       8.8598      0.00000
    499       8.9148      0.00000
    500       8.9357      0.00000
    501       8.9723      0.00000
    502       8.9921      0.00000
    503       9.0190      0.00000
    504       9.0478      0.00000
    505       9.0864      0.00000
    506       9.1054      0.00000
    507       9.1390      0.00000
    508       9.1442      0.00000
    509       9.2334      0.00000
    510       9.2712      0.00000
    511       9.2968      0.00000
    512       9.3482      0.00000
    513       9.3801      0.00000
    514       9.4243      0.00000
    515       9.4796      0.00000
    516       9.5223      0.00000
    517       9.5982      0.00000
    518       9.6240      0.00000
    519       9.6573      0.00000
    520       9.7227      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
-80.000  15.977 -16.270  -0.025  -0.016   0.015  -0.023  -0.015
 15.977   3.731  -6.562   0.009   0.007  -0.005   0.009   0.008
-16.270  -6.562  15.489  -0.013  -0.010   0.006  -0.005  -0.001
 -0.025   0.009  -0.013 -72.969   0.006  -0.009 -63.625   0.005
 -0.016   0.007  -0.010   0.006 -72.992  -0.029   0.005 -63.644
  0.015  -0.005   0.006  -0.009  -0.029 -73.018  -0.007  -0.024
 -0.023   0.009  -0.005 -63.625   0.005  -0.007 -55.532   0.004
 -0.015   0.008  -0.001   0.005 -63.644  -0.024   0.004 -55.547
  0.012  -0.004   0.005  -0.007  -0.024 -63.667  -0.005  -0.020
 -0.039  -0.010   0.040   8.763   0.001  -0.008   5.165  -0.004
 -0.036  -0.011   0.050   0.001   8.748  -0.016  -0.004   5.155
  0.015   0.003  -0.004  -0.008  -0.016   8.739  -0.003  -0.011
 -0.011   0.003  -0.033   0.010  -0.001  -0.026   0.007  -0.002
  0.009   0.000   0.029  -0.020  -0.027  -0.001  -0.016  -0.022
  0.001   0.001  -0.008   0.014  -0.025  -0.007   0.012  -0.021
 -0.032   0.006  -0.028  -0.001   0.012  -0.020  -0.002   0.010
 -0.027   0.005  -0.019   0.026   0.000   0.014   0.022  -0.000
 -0.003  -0.009   0.045  -0.018  -0.006   0.027  -0.014  -0.004
  0.009   0.008  -0.049   0.027   0.027  -0.006   0.025   0.025
 -0.003  -0.002   0.010  -0.014   0.018   0.006  -0.013   0.020
  0.020  -0.009   0.034  -0.006  -0.013   0.022  -0.004  -0.011
  0.018  -0.007   0.021  -0.024  -0.003  -0.005  -0.023  -0.002
  0.009   0.020  -0.010   0.024   0.012  -0.030   0.024   0.012
 -0.020  -0.024   0.013  -0.036  -0.029   0.012  -0.034  -0.027
  0.003   0.004  -0.001   0.015  -0.017  -0.005   0.013  -0.015
 -0.011   0.015  -0.011   0.012   0.014  -0.028   0.012   0.013
 -0.011   0.011  -0.009   0.025   0.004  -0.003   0.022   0.004
  0.001   0.000  -0.003  -0.003  -0.000  -0.002  -0.002  -0.000
 -0.006  -0.000   0.020   0.002   0.001   0.001   0.002   0.002
  0.001  -0.000  -0.003  -0.001   0.004   0.001  -0.000   0.002
 -0.004  -0.000   0.014   0.001   0.002   0.000   0.001   0.002
 -0.001  -0.000   0.003   0.001  -0.003   0.000   0.001  -0.002
 -0.002   0.000   0.007  -0.001  -0.002  -0.004   0.000  -0.001
  0.006   0.001  -0.017  -0.002  -0.002  -0.001  -0.003  -0.002
 -0.002  -0.002   0.000   0.017   0.002   0.012   0.015   0.001
  0.008   0.009   0.000  -0.012  -0.010   0.006  -0.009  -0.007
  0.000  -0.001  -0.001   0.007  -0.013  -0.006   0.006  -0.013
  0.006   0.007  -0.001  -0.010  -0.011  -0.001  -0.007  -0.009
  0.001   0.001  -0.000  -0.006   0.016  -0.000  -0.006   0.015
  0.002   0.003   0.001  -0.002   0.006   0.024   0.001   0.006
 -0.009  -0.009   0.001   0.011   0.015   0.003   0.007   0.012
 pseudopotential strength for first ion, spin component:           2
-79.962  15.950 -16.279  -0.013  -0.007   0.006  -0.010  -0.005
 15.950   3.756  -6.486   0.001   0.002   0.001   0.001   0.002
-16.279  -6.486  15.923   0.021   0.018  -0.012   0.014   0.012
 -0.013   0.001   0.021 -72.931  -0.011   0.011 -63.592  -0.002
 -0.007   0.002   0.018  -0.011 -72.930  -0.002  -0.002 -63.598
  0.006   0.001  -0.012   0.011  -0.002 -72.944   0.003  -0.007
 -0.010   0.001   0.014 -63.592  -0.002   0.003 -55.499   0.003
 -0.005   0.002   0.012  -0.002 -63.598  -0.007   0.003 -55.508
  0.005   0.001  -0.007   0.003  -0.007 -63.610  -0.002  -0.009
  0.001   0.005  -0.024   8.700  -0.072   0.066   5.110  -0.078
 -0.004  -0.000  -0.013  -0.072   8.758   0.046  -0.078   5.174
 -0.008  -0.006   0.021   0.066   0.046   8.762   0.072   0.051
  0.008  -0.034   0.039   0.002  -0.007  -0.021   0.002  -0.006
 -0.007   0.037  -0.042  -0.011  -0.020  -0.007  -0.010  -0.019
  0.003  -0.008   0.009   0.014  -0.026  -0.007   0.013  -0.025
 -0.005  -0.025   0.030  -0.007   0.007  -0.015  -0.006   0.007
 -0.009  -0.017   0.021   0.023  -0.002   0.017   0.022  -0.002
 -0.057   0.017   0.071  -0.001   0.003   0.014  -0.001   0.002
  0.060  -0.018  -0.077   0.007   0.011   0.003   0.008   0.010
 -0.014   0.004   0.016  -0.009   0.016   0.003  -0.007   0.014
 -0.033   0.011   0.049   0.003  -0.002   0.012   0.002  -0.001
 -0.018   0.007   0.032  -0.012   0.002  -0.006  -0.011   0.001
  0.102   0.043  -0.022  -0.013  -0.003   0.014  -0.013  -0.002
 -0.110  -0.047   0.025   0.014   0.017  -0.003   0.014   0.019
  0.024   0.009  -0.005  -0.007   0.008   0.006  -0.008   0.010
  0.069   0.032  -0.016  -0.003  -0.013   0.008  -0.002  -0.014
  0.045   0.022  -0.012  -0.016  -0.003  -0.011  -0.018  -0.003
  0.001   0.000  -0.003  -0.009   0.001  -0.015  -0.007   0.001
 -0.003  -0.002  -0.000  -0.026  -0.023   0.023  -0.019  -0.017
 -0.000   0.000   0.002  -0.003   0.018   0.002  -0.003   0.013
 -0.002  -0.002  -0.000  -0.021  -0.011   0.014  -0.015  -0.008
 -0.000  -0.000  -0.000   0.002  -0.014   0.001   0.001  -0.011
 -0.000  -0.001  -0.003  -0.021  -0.012  -0.005  -0.015  -0.009
  0.003   0.002  -0.002   0.027   0.009  -0.016   0.020   0.006
 -0.002  -0.001  -0.002   0.012  -0.003   0.010   0.015  -0.002
  0.007  -0.000   0.004   0.057   0.040  -0.038   0.060   0.045
  0.000   0.001  -0.000  -0.000  -0.016   0.003   0.002  -0.024
  0.005  -0.000   0.003   0.038   0.022  -0.027   0.042   0.023
  0.001  -0.000   0.000   0.003   0.019  -0.007   0.001   0.024
  0.001  -0.002   0.001   0.031   0.023  -0.003   0.037   0.025
 -0.007  -0.001  -0.004  -0.047  -0.024   0.033  -0.053  -0.023
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.078  -0.001   0.115   0.149   0.000  -0.123  -0.159  -0.001   0.004   0.005  -0.001   0.153  -0.174   0.034   0.117
  0.005  -0.001   0.000  -0.002  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.115  -0.002   2.274   0.210  -0.179  -0.310  -0.223   0.191   0.009   0.005  -0.004  -0.053   0.070  -0.009  -0.047
 -0.000   0.149  -0.001   0.210   2.153  -0.130  -0.223  -0.183   0.138   0.005   0.006  -0.003  -0.050   0.016  -0.015  -0.000
 -0.000   0.000   0.001  -0.179  -0.130   2.107   0.191   0.138  -0.133  -0.004  -0.003   0.005   0.028  -0.055  -0.014   0.045
  0.000  -0.123   0.001  -0.310  -0.223   0.191   0.354   0.237  -0.203  -0.009  -0.006   0.005   0.058  -0.076   0.010   0.052
  0.001  -0.159   0.001  -0.223  -0.183   0.138   0.237   0.219  -0.147  -0.006  -0.006   0.004   0.055  -0.017   0.017   0.000
  0.000  -0.001  -0.001   0.191   0.138  -0.133  -0.203  -0.147   0.166   0.005   0.004  -0.004  -0.031   0.060   0.015  -0.048
 -0.000   0.004  -0.000   0.009   0.005  -0.004  -0.009  -0.006   0.005   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.002
 -0.000   0.005  -0.000   0.005   0.006  -0.003  -0.006  -0.006   0.004   0.000   0.000  -0.000  -0.002  -0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.004  -0.003   0.005   0.005   0.004  -0.004  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001
  0.000   0.153  -0.000  -0.053  -0.050   0.028   0.058   0.055  -0.031  -0.002  -0.002   0.000   1.976   0.031  -0.005  -0.023
 -0.000  -0.174   0.000   0.070   0.016  -0.055  -0.076  -0.017   0.060   0.002  -0.000  -0.002   0.031   1.970   0.007   0.023
  0.000   0.034   0.000  -0.009  -0.015  -0.014   0.010   0.017   0.015   0.000  -0.001  -0.001  -0.005   0.007   2.001  -0.007
  0.000   0.117  -0.000  -0.047  -0.000   0.045   0.052   0.000  -0.048  -0.002   0.000   0.001  -0.023   0.023  -0.007   1.986
  0.000   0.083  -0.000   0.005  -0.007   0.075  -0.005   0.008  -0.082   0.001  -0.000   0.003  -0.016   0.018   0.000  -0.015
  0.000  -0.008  -0.000   0.022   0.014  -0.016  -0.024  -0.015   0.017   0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.000
 -0.001   0.009   0.000  -0.021  -0.016   0.014   0.022   0.017  -0.015  -0.001  -0.000   0.000   0.000  -0.009  -0.000  -0.000
  0.000  -0.002  -0.000   0.007   0.002  -0.004  -0.007  -0.002   0.005   0.000   0.000  -0.000  -0.000  -0.001  -0.009   0.001
  0.000  -0.004  -0.000   0.014   0.012  -0.010  -0.015  -0.013   0.011   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.008
  0.000  -0.001  -0.000   0.010   0.005  -0.004  -0.011  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.001  -0.000   0.003   0.002  -0.003  -0.003  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.003  -0.003   0.002   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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  -0.001  -0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.005   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.004   0.000  -0.000   0.001
  0.001  -0.001  -0.000   0.013   0.012  -0.011  -0.011  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.003
 -0.000   0.000   0.000   0.000  -0.006   0.000   0.001   0.003  -0.001  -0.000  -0.000   0.000   0.000   0.002   0.003   0.001
  0.001  -0.000  -0.000   0.011   0.006  -0.006  -0.008  -0.006   0.005   0.000   0.000  -0.000  -0.001  -0.003   0.003   0.002
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.003   0.003
  0.000  -0.000  -0.000   0.008   0.004  -0.001  -0.005  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000  -0.003
 -0.001  -0.000   0.000  -0.013  -0.006   0.007   0.010   0.006  -0.005  -0.000  -0.000   0.000  -0.004  -0.001   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  -0.000   0.001   0.002  -0.002  -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  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.754  -0.001   0.276   0.247  -0.127  -0.301  -0.269   0.139   0.008   0.007  -0.004  -0.159   0.160  -0.037  -0.122
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.000   0.276  -0.000   0.094   0.080  -0.042  -0.108  -0.092   0.051   0.002   0.002  -0.001  -0.056   0.072  -0.032  -0.025
  0.000   0.247  -0.000   0.080   0.078  -0.036  -0.092  -0.086   0.043   0.002   0.002  -0.001  -0.030   0.070   0.032  -0.040
 -0.000  -0.127   0.000  -0.042  -0.036   0.026   0.051   0.044  -0.029  -0.001  -0.001   0.001   0.061  -0.016   0.015   0.054
 -0.000  -0.301   0.001  -0.108  -0.092   0.051   0.124   0.106  -0.061  -0.004  -0.003   0.002   0.061  -0.079   0.035   0.027
 -0.000  -0.269   0.001  -0.092  -0.086   0.044   0.106   0.094  -0.052  -0.003  -0.003   0.001   0.033  -0.076  -0.035   0.044
  0.000   0.139  -0.000   0.051   0.043  -0.029  -0.061  -0.052   0.031   0.002   0.002  -0.001  -0.066   0.017  -0.017  -0.059
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.004  -0.003   0.002   0.000   0.000  -0.000  -0.002   0.003  -0.001  -0.001
  0.000   0.007  -0.000   0.002   0.002  -0.001  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.001   0.003   0.001  -0.002
 -0.000  -0.004   0.000  -0.001  -0.001   0.001   0.002   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.001   0.002
 -0.001  -0.159   0.001  -0.056  -0.030   0.061   0.061   0.033  -0.066  -0.002  -0.001   0.002   0.022  -0.028   0.006   0.020
  0.000   0.160  -0.001   0.072   0.070  -0.016  -0.079  -0.076   0.017   0.003   0.003  -0.001  -0.028   0.024  -0.007  -0.022
 -0.000  -0.037   0.000  -0.032   0.032   0.015   0.035  -0.035  -0.017  -0.001   0.001   0.001   0.006  -0.007  -0.004   0.005
 -0.000  -0.122   0.001  -0.025  -0.040   0.054   0.027   0.044  -0.059  -0.001  -0.002   0.002   0.020  -0.022   0.005   0.011
 -0.000  -0.085   0.001  -0.055  -0.015  -0.007   0.060   0.016   0.008  -0.002  -0.001  -0.000   0.015  -0.016   0.003   0.012
 -0.001   0.011  -0.000   0.004   0.003  -0.002  -0.004  -0.003   0.002   0.000   0.000  -0.000   0.005   0.002   0.002  -0.000
  0.001  -0.009   0.000  -0.003  -0.003   0.001   0.003   0.003  -0.001  -0.000  -0.000   0.000   0.002   0.006   0.002   0.001
 -0.000   0.003  -0.000   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.002   0.002   0.008  -0.002
 -0.000   0.008  -0.000   0.002   0.003  -0.002  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.002   0.005
 -0.000   0.005  -0.000   0.002   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.003
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000
  0.001   0.004  -0.000  -0.000  -0.001   0.002  -0.002  -0.002   0.001   0.000   0.000  -0.000  -0.005   0.003  -0.000  -0.004
 -0.000  -0.001   0.000  -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.004  -0.004   0.000
  0.000   0.003  -0.000  -0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.004  -0.002
  0.000   0.000   0.000   0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.002  -0.004
  0.000   0.001  -0.000  -0.002  -0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.004  -0.000   0.001
 -0.001  -0.004   0.000   0.002  -0.001  -0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.005  -0.001   0.001   0.001
  0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   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


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


    FORLOC:  cpu time      0.0048: real time      0.0048
    FORNL :  cpu time      0.2661: real time      0.2667
    STRESS:  cpu time      2.9303: real time      2.9372
    FORCOR:  cpu time      0.4318: real time      0.4329
    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   984.27541   984.27541   984.27541
  Ewald    -274.48713 -2088.09132 -3195.92526  -600.78055   623.84366  -722.91360
  Hartree 22743.27586 21089.88568 20169.20085  -493.98668   614.67688  -676.84762
  E(xc)   -4580.69098 -4580.09638 -4579.67341    -0.13781    -0.04758    -0.23018
  Local  -37840.63626-34380.04727-32351.19082  1089.93594 -1232.33254  1397.13049
  n-local   435.67283   423.01613   417.49960     0.26467    -2.64244     1.66938
  augment  3756.93246  3758.53985  3759.53866     0.92989    -1.62334    -0.06179
  Kinetic 14775.82091 14792.64410 14796.22252     3.79358    -1.86109     1.36648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16309     0.12621    -0.05246     0.01906     0.01355     0.11316
  in kB       0.11236     0.08695    -0.03614     0.01313     0.00933     0.07796
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2325.61
      direct lattice vectors                 reciprocal lattice vectors
    13.604729933  0.046334668  0.053640491     0.073360880  0.041886018  0.000079593
    -6.761453934 11.842515456 -0.120735370    -0.000289992  0.084283555  0.000746048
     0.057071735 -0.127335897 14.407747373    -0.000275555  0.000550344  0.069413058

  length of vectors
    13.604914581 13.637338767 14.408423091     0.084476408  0.084287356  0.069415787


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.771E+03 0.740E+03 -.970E+02   0.773E+03 -.746E+03 0.907E+02   -.167E+01 0.605E+01 0.636E+01
   0.304E+03 -.107E+03 0.203E+03   -.296E+03 0.107E+03 -.200E+03   -.768E+01 0.992E-01 -.253E+01
   -.325E+03 0.864E+02 -.271E+03   0.317E+03 -.862E+02 0.268E+03   0.772E+01 -.241E+00 0.272E+01
   -.453E+02 -.253E+03 0.320E+03   0.439E+02 0.255E+03 -.320E+03   0.134E+01 -.217E+01 -.521E+00
   0.199E+03 0.243E+03 -.112E+03   -.198E+03 -.245E+03 0.110E+03   -.145E+01 0.206E+01 0.192E+01
   -.482E+02 -.269E+03 -.251E+03   0.472E+02 0.269E+03 0.251E+03   0.105E+01 -.536E+00 -.247E+00
   0.367E+03 0.118E+03 -.248E+03   -.374E+03 -.116E+03 0.249E+03   0.698E+01 -.160E+01 -.468E+00
   0.395E+02 0.281E+03 0.233E+03   -.387E+02 -.281E+03 -.233E+03   -.822E+00 0.633E+00 0.315E+00
   -.326E+03 -.113E+03 0.169E+03   0.333E+03 0.111E+03 -.168E+03   -.684E+01 0.192E+01 -.622E+00
   -.225E+03 -.984E+02 0.126E+03   0.228E+03 0.101E+03 -.131E+03   -.325E+01 -.222E+01 0.560E+01
   -.600E+02 0.107E+03 0.138E+03   0.585E+02 -.107E+03 -.128E+03   0.150E+01 -.508E+00 -.969E+01
   0.904E+02 -.261E+03 -.296E+03   -.878E+02 0.262E+03 0.289E+03   -.260E+01 -.851E+00 0.742E+01
   0.222E+03 0.802E+02 -.180E+03   -.226E+03 -.825E+02 0.186E+03   0.328E+01 0.232E+01 -.580E+01
   0.371E+01 0.238E+03 0.222E+03   -.731E+01 -.238E+03 -.221E+03   0.362E+01 -.524E+00 -.370E+00
   -.245E+03 -.189E+03 0.179E+03   0.237E+03 0.184E+03 -.177E+03   0.702E+01 0.552E+01 -.174E+01
   0.242E+02 0.347E+03 0.121E+03   -.160E+02 -.347E+03 -.125E+03   -.819E+01 0.620E-01 0.389E+01
   -.922E+02 0.758E+02 -.116E+03   0.947E+02 -.830E+02 0.124E+03   -.255E+01 0.715E+01 -.733E+01
   -.288E+03 0.122E+03 -.200E+03   0.288E+03 -.123E+03 0.189E+03   0.194E+00 0.169E+01 0.106E+02
   0.287E+03 -.112E+03 0.247E+03   -.286E+03 0.113E+03 -.237E+03   -.687E+00 -.157E+01 -.105E+02
   0.203E+03 -.280E+02 0.952E+02   -.206E+03 0.346E+02 -.102E+03   0.340E+01 -.662E+01 0.707E+01
   0.858E+01 -.359E+03 -.128E+03   -.169E+02 0.360E+03 0.133E+03   0.830E+01 -.103E+01 -.451E+01
   0.164E+03 0.182E+03 -.194E+03   -.157E+03 -.176E+03 0.192E+03   -.667E+01 -.551E+01 0.200E+01
   -.701E+02 -.239E+03 -.104E+03   0.735E+02 0.238E+03 0.104E+03   -.342E+01 0.757E+00 0.631E+00
   0.121E+03 0.402E+02 -.564E+02   -.121E+03 -.365E+02 0.555E+02   -.807E+00 -.390E+01 0.917E+00
   0.938E+02 0.657E+02 -.828E+02   -.910E+02 -.706E+02 0.808E+02   -.292E+01 0.509E+01 0.211E+01
   -.520E+02 -.134E+03 0.564E+01   0.562E+02 0.134E+03 -.964E+01   -.442E+01 -.574E+00 0.418E+01
   0.828E+02 -.773E+02 0.118E+03   -.829E+02 0.777E+02 -.116E+03   0.139E+00 -.447E+00 -.180E+01
   0.935E+02 -.708E+02 0.567E+02   -.936E+02 0.698E+02 -.629E+02   0.674E-01 0.110E+01 0.645E+01
   0.227E+02 0.138E+02 -.884E+02   -.245E+02 -.129E+02 0.941E+02   0.186E+01 -.891E+00 -.590E+01
   -.119E+03 0.765E+02 -.789E+02   0.119E+03 -.769E+02 0.774E+02   0.600E-01 0.462E+00 0.159E+01
   -.578E+02 0.743E+02 -.141E+03   0.607E+02 -.707E+02 0.139E+03   -.308E+01 -.375E+01 0.241E+01
   0.949E+02 0.137E+03 0.980E+02   -.990E+02 -.137E+03 -.942E+02   0.431E+01 0.876E+00 -.389E+01
   -.811E+02 -.601E+02 0.115E+03   0.782E+02 0.650E+02 -.114E+03   0.303E+01 -.516E+01 -.200E+01
   -.362E+02 0.114E+03 0.772E+02   0.362E+02 -.111E+03 -.803E+02   -.259E-01 -.317E+01 0.325E+01
   -.135E+03 -.376E+02 0.513E+02   0.134E+03 0.338E+02 -.504E+02   0.715E+00 0.397E+01 -.967E+00
   0.597E+02 -.953E+02 0.118E+03   -.628E+02 0.921E+02 -.116E+03   0.328E+01 0.339E+01 -.242E+01
   0.767E+01 -.142E+03 -.121E+03   -.707E+01 0.139E+03 0.124E+03   -.628E+00 0.298E+01 -.330E+01
   -.179E+03 0.248E+02 -.236E+03   0.193E+03 -.588E+02 0.242E+03   -.140E+02 0.341E+02 -.666E+01
   -.205E+03 0.221E+03 -.116E+03   0.223E+03 -.236E+03 0.114E+03   -.181E+02 0.158E+02 0.229E+01
   0.100E+03 -.146E+03 -.238E+03   -.791E+02 0.160E+03 0.257E+03   -.212E+02 -.142E+02 -.192E+02
   -.889E+02 -.137E+03 0.279E+03   0.114E+03 0.132E+03 -.294E+03   -.254E+02 0.535E+01 0.154E+02
   0.264E+03 0.716E+02 0.328E+03   -.269E+03 -.599E+02 -.353E+03   0.564E+01 -.117E+02 0.249E+02
   0.164E+02 -.105E+03 -.262E+03   0.981E+01 0.116E+03 0.280E+03   -.263E+02 -.116E+02 -.180E+02
   -.141E+03 -.177E+03 0.277E+03   0.167E+03 0.165E+03 -.291E+03   -.263E+02 0.118E+02 0.141E+02
   0.289E+02 -.619E+02 -.176E+03   -.373E+02 0.669E+02 0.179E+03   0.846E+01 -.505E+01 -.310E+01
   0.162E+03 -.535E+02 0.201E+03   -.176E+03 0.878E+02 -.207E+03   0.140E+02 -.345E+02 0.656E+01
   0.196E+03 -.218E+03 0.122E+03   -.214E+03 0.234E+03 -.121E+03   0.182E+02 -.160E+02 -.147E+01
   -.188E+03 -.465E+02 -.181E+03   0.194E+03 0.349E+02 0.206E+03   -.567E+01 0.117E+02 -.251E+02
   -.569E+02 -.916E+02 0.244E+03   0.761E+02 0.742E+02 -.267E+03   -.192E+02 0.175E+02 0.222E+02
   0.998E+02 0.541E+02 -.271E+03   -.116E+03 -.342E+02 0.296E+03   0.159E+02 -.199E+02 -.245E+02
   -.969E+01 0.122E+03 0.305E+03   -.169E+02 -.134E+03 -.324E+03   0.267E+02 0.112E+02 0.185E+02
   0.486E+02 0.151E+03 -.227E+03   -.739E+02 -.146E+03 0.243E+03   0.254E+02 -.541E+01 -.165E+02
   -.251E+02 0.446E+02 0.136E+03   0.337E+02 -.489E+02 -.139E+03   -.857E+01 0.430E+01 0.287E+01
   0.150E+03 0.121E+03 -.305E+03   -.178E+03 -.109E+03 0.318E+03   0.276E+02 -.124E+02 -.127E+02
   -.885E+02 0.150E+03 0.212E+03   0.676E+02 -.164E+03 -.230E+03   0.209E+02 0.143E+02 0.182E+02
   -.161E+03 -.205E+03 0.127E+02   0.148E+03 0.224E+03 0.751E+00   0.128E+02 -.189E+02 -.135E+02
   -.956E+02 -.117E+03 -.199E+03   0.939E+02 0.117E+03 0.213E+03   0.164E+01 -.123E+00 -.134E+02
   0.386E+03 -.743E+02 0.171E+03   -.414E+03 0.604E+02 -.174E+03   0.281E+02 0.139E+02 0.270E+01
   -.111E+03 0.323E+03 0.256E+02   0.134E+03 -.335E+03 -.123E+02   -.233E+02 0.116E+02 -.134E+02
   -.299E+03 -.334E+03 0.170E+03   0.308E+03 0.364E+03 -.165E+03   -.910E+01 -.298E+02 -.526E+01
   0.373E+03 -.141E+02 0.400E+02   -.401E+03 -.446E+01 -.283E+02   0.280E+02 0.186E+02 -.117E+02
   -.916E+02 0.447E+02 0.639E+01   0.124E+03 -.503E+02 -.705E+01   -.330E+02 0.559E+01 0.656E+00
   0.453E+03 0.546E+02 -.135E+03   -.475E+03 -.590E+02 0.143E+03   0.220E+02 0.428E+01 -.786E+01
   -.161E+02 0.361E+03 -.170E+03   0.331E+02 -.376E+03 0.196E+03   -.171E+02 0.154E+02 -.264E+02
   0.593E+02 -.332E+03 0.382E+02   -.821E+02 0.343E+03 -.524E+02   0.229E+02 -.116E+02 0.143E+02
   -.400E+03 -.132E+02 0.109E+03   0.422E+03 0.164E+02 -.118E+03   -.221E+02 -.322E+01 0.855E+01
   0.253E+03 -.278E+03 -.181E+03   -.291E+03 0.288E+03 0.184E+03   0.376E+02 -.100E+02 -.352E+01
   0.290E+02 -.383E+03 0.156E+03   -.467E+02 0.399E+03 -.182E+03   0.178E+02 -.163E+02 0.258E+02
   -.402E+03 0.737E+02 -.192E+03   0.429E+03 -.595E+02 0.195E+03   -.274E+02 -.142E+02 -.319E+01
   -.366E+03 0.923E+01 -.199E+02   0.394E+03 0.107E+02 0.990E+01   -.279E+02 -.200E+02 0.100E+02
   0.366E+03 0.314E+03 -.365E+02   -.375E+03 -.344E+03 0.307E+02   0.843E+01 0.301E+02 0.578E+01
   0.997E+02 0.186E+03 -.581E+02   -.861E+02 -.205E+03 0.455E+02   -.137E+02 0.192E+02 0.127E+02
   0.905E+02 0.126E+03 0.174E+03   -.891E+02 -.127E+03 -.187E+03   -.141E+01 0.669E+00 0.129E+02
   0.946E+02 -.322E+03 -.262E+03   -.741E+02 0.343E+03 0.274E+03   -.205E+02 -.217E+02 -.116E+02
   -.781E+02 -.287E+03 -.402E+03   0.833E+02 0.299E+03 0.423E+03   -.522E+01 -.119E+02 -.217E+02
   0.190E+03 0.167E+03 -.290E+03   -.216E+03 -.154E+03 0.310E+03   0.263E+02 -.134E+02 -.207E+02
   0.108E+02 0.186E+03 0.342E+03   -.359E+02 -.193E+03 -.366E+03   0.252E+02 0.740E+01 0.246E+02
   0.285E+02 -.228E+03 0.423E+03   -.260E+02 0.225E+03 -.453E+03   -.242E+01 0.240E+01 0.305E+02
   0.861E+01 0.240E+03 -.355E+03   -.111E+02 -.238E+03 0.385E+03   0.250E+01 -.289E+01 -.303E+02
   -.143E+03 0.241E+03 0.169E+03   0.124E+03 -.263E+03 -.181E+03   0.195E+02 0.214E+02 0.125E+02
   0.207E+03 -.419E+02 -.411E+03   -.214E+03 0.504E+02 0.431E+03   0.680E+01 -.848E+01 -.199E+02
   -.184E+03 0.484E+02 0.385E+03   0.190E+03 -.576E+02 -.405E+03   -.597E+01 0.916E+01 0.200E+02
   -.229E+03 -.162E+03 0.279E+03   0.255E+03 0.149E+03 -.300E+03   -.262E+02 0.133E+02 0.216E+02
   -.222E+02 -.206E+03 -.195E+03   0.470E+02 0.214E+03 0.219E+03   -.249E+02 -.835E+01 -.238E+02
   0.833E+02 0.309E+03 0.372E+03   -.883E+02 -.322E+03 -.392E+03   0.506E+01 0.128E+02 0.203E+02
   0.224E+03 -.524E+02 0.304E+03   -.222E+03 0.770E+02 -.321E+03   -.207E+01 -.247E+02 0.163E+02
   -.219E+02 0.705E+01 -.324E+03   0.135E+02 -.290E+02 0.345E+03   0.844E+01 0.220E+02 -.213E+02
   0.159E+03 -.912E+01 0.271E+03   -.152E+03 0.308E+02 -.292E+03   -.686E+01 -.217E+02 0.209E+02
   0.120E+03 0.100E+03 0.367E+03   -.110E+03 -.942E+02 -.389E+03   -.978E+01 -.608E+01 0.220E+02
   -.132E+03 -.115E+03 -.387E+03   0.123E+03 0.109E+03 0.409E+03   0.879E+01 0.609E+01 -.221E+02
   -.247E+03 0.548E+02 -.271E+03   0.245E+03 -.795E+02 0.288E+03   0.178E+01 0.248E+02 -.170E+02
   0.313E+03 -.327E+03 -.142E+03   -.337E+03 0.348E+03 0.134E+03   0.245E+02 -.207E+02 0.829E+01
   0.153E+03 -.419E+03 0.613E+02   -.158E+03 0.440E+03 -.642E+02   0.526E+01 -.205E+02 0.290E+01
   0.123E+03 0.277E+03 -.242E+02   -.126E+03 -.292E+03 0.244E+01   0.245E+01 0.150E+02 0.218E+02
   -.893E+02 -.935E+02 -.119E+03   0.930E+02 0.959E+02 0.114E+03   -.377E+01 -.242E+01 0.559E+01
   0.163E+03 0.207E+03 -.874E+02   -.174E+03 -.210E+03 0.626E+02   0.110E+02 0.279E+01 0.249E+02
   0.325E+03 0.305E+03 0.400E+02   -.342E+03 -.319E+03 -.490E+02   0.168E+02 0.136E+02 0.895E+01
   -.324E+03 0.364E+02 -.109E+03   0.346E+03 -.368E+02 0.857E+02   -.229E+02 0.441E+00 0.229E+02
   -.385E+03 -.430E+02 -.479E+02   0.406E+03 0.497E+02 0.243E+02   -.216E+02 -.673E+01 0.237E+02
   0.105E+03 -.237E+03 -.104E+02   -.114E+03 0.245E+03 -.173E+02   0.844E+01 -.824E+01 0.277E+02
   0.331E+03 0.283E+02 0.741E+02   -.354E+03 -.348E+02 -.503E+02   0.229E+02 0.647E+01 -.239E+02
   -.267E+02 0.247E+03 0.703E+02   0.342E+02 -.254E+03 -.428E+02   -.748E+01 0.732E+01 -.275E+02
   0.243E+03 0.254E+02 0.192E+03   -.250E+03 -.258E+02 -.187E+03   0.663E+01 0.396E+00 -.449E+01
   0.318E+03 -.461E+02 0.710E+02   -.340E+03 0.459E+02 -.475E+02   0.217E+02 0.293E+00 -.236E+02
   -.328E+03 0.319E+03 0.981E+02   0.351E+03 -.341E+03 -.896E+02   -.233E+02 0.213E+02 -.850E+01
   -.170E+03 0.422E+03 -.544E+02   0.177E+03 -.442E+03 0.575E+02   -.634E+01 0.202E+02 -.313E+01
   -.134E+03 -.203E+03 0.111E+03   0.144E+03 0.204E+03 -.863E+02   -.102E+02 -.696E+00 -.246E+02
   -.305E+03 -.326E+03 -.119E+03   0.322E+03 0.339E+03 0.129E+03   -.169E+02 -.137E+02 -.966E+01
   -.153E+03 -.264E+03 0.551E+02   0.156E+03 0.278E+03 -.332E+02   -.352E+01 -.139E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.649E+01 0.334E+01 0.234E+01   0.000E+00 -.682E-12 0.817E-12   0.661E+01 -.364E+01 -.250E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77324      6.36129     10.31875        -0.029969      0.004444      0.051598
     -1.26719      2.60776     12.81285         0.013433      0.005825      0.001308
      8.16371      9.14903      1.50080        -0.019549     -0.015366     -0.003027
      3.00250      7.85017      7.84756        -0.013835     -0.010919     -0.012553
      3.88002      3.94149      6.42809         0.000927      0.019607      0.008336
     -1.20902     10.42301     11.21444         0.005146     -0.002456      0.000685
      4.94629      9.08063      1.32935        -0.007482     -0.005889      0.007294
      8.12259      1.33040      3.12104        -0.004737      0.001457     -0.009024
      1.95826      2.66356     12.94105         0.006888      0.008597     -0.011470
     -3.64541     11.62260     12.96167         0.005983     -0.001352     -0.003638
      5.41534      8.95714     12.69120        -0.002062     -0.013451      0.009575
      1.49303      2.80666      1.57695        -0.005215      0.011957     -0.008071
     10.54894      0.12211      1.35374        -0.001651      0.002975     -0.002969
     -1.49067      5.22217      7.95668         0.012024      0.002326     -0.002286
      9.63578      3.94231      3.23356        -0.008523     -0.006666     -0.004055
      5.09555      1.13046      3.28318         0.006451     -0.031361     -0.018035
      1.71921      5.12553     11.14053         0.011952      0.023196     -0.007372
      8.40776      1.13479      6.21336         0.006670     -0.003317     -0.004661
     -1.52434     10.66770      8.12618        -0.002530      0.007105      0.010253
      5.18285      6.60952      3.12428        -0.012710     -0.019595      0.025669
      1.80013     10.62287     11.03418        -0.010409      0.009792      0.014171
     -2.72943      7.81764     11.07767         0.006988      0.002146     -0.000032
      8.38390      6.55807      6.36518         0.000780     -0.003295     -0.006760
     -1.39313      5.07509     11.13259         0.012517      0.004262      0.005896
      5.31294      1.32170      6.50948         0.003405     -0.001045     -0.011662
      5.29738      6.63570      6.37660        -0.000754      0.000140     -0.013120
     -3.02918      7.90266      8.00967         0.005471      0.010461     -0.005269
      3.64929      3.88260      3.26849         0.017689      0.006878     -0.006736
      3.23257      7.87139     11.00710        -0.011772     -0.012444      0.010830
      9.91029      3.88780      6.32368         0.003863     -0.009858      0.000243
     -4.03805     11.81937      1.70399        -0.023266     -0.010979     -0.010250
      1.58076      5.16184      7.88962         0.013154      0.003447      0.013679
      1.55823     10.46230      7.80982        -0.002930      0.007677     -0.004044
     -5.09749      8.97788     12.90333        -0.003820      0.009791      0.002243
      8.30599      6.67362      3.17709        -0.013262     -0.005894     -0.006940
     10.93199     -0.06015     12.59413         0.016984      0.011141     -0.003406
     11.99763      2.76985      1.40166         0.005268     -0.011367     -0.004336
     11.92130      1.26311      1.52164         0.001377     -0.007156      0.007456
     -1.33961      8.79697     11.05639         0.007748     -0.010162     -0.000790
      0.03612      5.38660     11.54793         0.016700     -0.002485     -0.000778
     -1.93868      6.86817      7.64935         0.014912     -0.002076     -0.005777
      2.12273      6.54854      7.40805         0.019927      0.019401     -0.005410
      6.77933      1.51880      6.82610        -0.007535     -0.008794     -0.003920
      5.14617     10.63119     12.21883         0.005713      0.003359     -0.000829
      6.59777      9.21636      1.48853        -0.010145     -0.015127      0.007577
     -5.02405     10.48443     12.79067        -0.001467      0.009239      0.000063
      8.24808      2.95930      3.24349        -0.008632      0.004560      0.002540
      4.75571      5.24923      6.85217        -0.003070      0.006233      0.002089
      4.45042      2.70076      2.79940        -0.013051      0.024155     -0.009231
      2.52059      9.07863     11.53976         0.001095     -0.008542      0.000649
      0.09347     10.27719      7.48137         0.021328      0.001168     -0.005056
      8.82757      4.91976      6.70205        -0.002545     -0.009424      0.013866
      0.29915      2.55023     12.81014         0.010236      0.012910     -0.003299
      1.73213      1.11702      2.03659        -0.012098     -0.008136      0.001713
      6.87615      6.35565      2.76988        -0.035756      0.008113      0.003128
     10.99640      3.51458      2.24248         0.004639     -0.002888      0.002723
     -2.28239     10.91658     12.28226        -0.007267      0.003026      0.017202
     -1.85860      3.75276     11.80637         0.010463      0.008258      0.000348
     11.15584      4.12131      7.17722        -0.000061     -0.006491      0.005915
      4.44755      7.70911      7.11904        -0.023322      0.000936      0.000278
      4.68271      0.18272      7.27097        -0.000915      0.005797     -0.010922
      4.72518      7.92172     11.37613        -0.001756     -0.030177     -0.002895
      4.49536      7.90239      2.31301         0.009176     -0.033872      0.027018
      3.83644     -0.00365      2.85891        -0.013664     -0.040338      0.000804
     -4.25982      7.66870      7.13432         0.019359      0.013513      0.000176
      2.41024      3.82211     11.92995        -0.001593      0.040111     -0.020575
      2.19462      3.78996      2.87226        -0.006064      0.019081      0.007797
      9.80450     -0.06091     11.57427        -0.006896      0.013730     -0.009485
      8.75196      8.00703      2.50989        -0.011446     -0.005725     -0.004848
      2.19060     11.62785      7.09393         0.004220     -0.011563      0.000507
      2.42770      4.09132      7.15138         0.017763      0.007096      0.003367
     -4.08043      8.23321     12.08511        -0.003590      0.004909     -0.005073
      9.18811      0.81769      2.05068        -0.001039     -0.000796     -0.012917
     -0.20434      3.20591      1.65927         0.012348      0.005490     -0.002243
      0.27670     10.82458     11.69290         0.009474      0.007065      0.010648
     -2.34421      6.16187     11.56255         0.019519     -0.016656      0.005964
      0.17314      5.03022      7.39702        -0.000833      0.001164      0.003315
      2.29290      9.15975      7.26152         0.010116     -0.012611     -0.005588
      4.58109      2.63656      7.02638         0.006516     -0.004410      0.000998
      7.10755      8.54381     12.60444        -0.004878     -0.004268      0.004854
      4.31527     10.45625      1.79244        -0.006262     -0.007654      0.005865
      2.56916      1.27246     12.49348         0.007406      0.010013     -0.000964
      9.25825      5.59575      2.72526        -0.020633      0.019908     -0.010393
      6.70646      6.78316      6.85466        -0.022847      0.002015     -0.013770
      6.63563      0.90225      2.66786        -0.000101     -0.011028     -0.019192
     -2.51157      9.29381      7.70220        -0.001212     -0.005535      0.003916
      2.59553      6.59614     11.46743        -0.013141     -0.025819      0.006297
      4.27841      5.16822      2.81347         0.014830      0.037861      0.008883
     11.72839      1.25498     12.31962         0.001450     -0.009974     -0.009919
     -4.82028     10.49622      1.98613        -0.015295      0.001078      0.001155
      9.39765      2.49924      6.64536         0.001975     -0.001248     -0.000479
     11.70791      3.03568     14.31958         0.004863     -0.008467     -0.004643
     -1.48570     11.08178      9.75555         0.007107      0.006761     -0.009908
     -1.46375      4.81922      9.63390         0.013855      0.010374      0.020297
      3.18235      7.90347      9.43152        -0.021656     -0.012617     -0.006452
      5.01761      1.22519      5.03815         0.011891      0.001735      0.007257
      4.72340      8.59179     14.19301         0.000574     -0.007008      0.001968
     -3.46976     11.79458      0.31103        -0.009338     -0.009965     -0.010765
     10.29898      4.06598      4.86338        -0.000736      0.004005      0.011514
      5.09030      6.78699      4.90235        -0.011254     -0.011959     -0.034957
     -3.43579      7.72152      9.46412         0.008288     -0.004590     -0.002971
      1.76953      5.01408      9.36394         0.006758      0.020776      0.038338
      3.65491      3.90437      4.85429         0.020702      0.031422     -0.000819
     10.39019     -0.05404     13.99681         0.003081      0.008393      0.017505
     -4.83507      8.70542     -0.01251        -0.007876      0.003649      0.011654
      8.41775      0.70118      4.58945         0.004223     -0.011088      0.008924
      1.84516     10.50443      9.28666        -0.002224     -0.003610     -0.008235
      2.19102      3.16279      0.07011         0.007097      0.012354     -0.003827
      8.39670      6.91722      4.67520        -0.007648     -0.005369     -0.029704
 -----------------------------------------------------------------------------------
    total drift:                                0.122007     -0.304340     -0.161069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.72913602 eV

  energy  without entropy=    -1006.72913602  energy(sigma->0) =    -1006.72913602
 
 d Force = 0.9559089E-02[-0.835E-03, 0.200E-01]  d Energy = 0.9654047E-02-0.950E-04
 d Force =-0.3039049E+00[-0.355E+00,-0.253E+00]  d Ewald  =-0.2535520E+00-0.504E-01


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


    POTLOK:  cpu time      2.2956: real time      2.3037


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


 stress matrix after NEB project (eV)
      0.16309      0.01785      0.11316
      0.01906      0.12621      0.01740
      0.11299      0.01355     -0.05246
  FORCES: max atom, RMS     0.059835    0.020878
  FORCE total and by dimension    0.217971    0.051598
  Stress total and by dimension    0.268366    0.163090


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


    WAVPRE:  cpu time      0.6858: real time      0.6876
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      46309.73 KBytes
  max/ min on nodes  :       1735.12       1033.32

    ORTHCH:  cpu time      0.1914: real time      0.1918
    POTLOK:  cpu time      2.3480: real time      2.3535
    EDDIAG:  cpu time      0.4989: real time      0.5001
     LOOP+:  cpu time    117.4481: real time    117.7440


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.9521: real time      2.9591
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9596: real time      2.9666

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.5131395E-04  (-0.1298283E-03)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2707175 magnetization       0.0166824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.51436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89225410
  PAW double counting   =     84577.24846997   -92010.69597344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04559899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72918891 eV

  energy without entropy =    -1006.72918891  energy(sigma->0) =    -1006.72918891


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




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


    TRIAL :  cpu time      2.5997: real time      2.6059
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6008: real time      2.6072

 eigenvalue-minimisations  :  2750
 total energy-change (2. order) :-0.8894160E-05  (-0.8894638E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2707175 magnetization       0.0166824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.51436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89225410
  PAW double counting   =     84577.24846997   -92010.69597344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04560788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72919781 eV

  energy without entropy =    -1006.72919781  energy(sigma->0) =    -1006.72919781


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




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


    TRIAL :  cpu time      2.0011: real time      2.0058
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0024: real time      2.0072

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3941095E-06  (-0.3951757E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2707175 magnetization       0.0166824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.51436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89225410
  PAW double counting   =     84577.24846997   -92010.69597344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04560828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72919820 eV

  energy without entropy =    -1006.72919820  energy(sigma->0) =    -1006.72919820


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




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


    TRIAL :  cpu time      1.9755: real time      1.9803
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9770: real time      1.9819

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.1637964E-06  (-0.1622863E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2707175 magnetization       0.0166824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.51436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89225410
  PAW double counting   =     84577.24846997   -92010.69597344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04560844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72919836 eV

  energy without entropy =    -1006.72919836  energy(sigma->0) =    -1006.72919836


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9723: real time      1.9770
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      2.1249: real time      2.1299

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.1063599E-06  (-0.1063275E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2748200 magnetization       0.0165205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.51436847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89225410
  PAW double counting   =     84577.24846997   -92010.69597344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.04560855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72919847 eV

  energy without entropy =    -1006.72919847  energy(sigma->0) =    -1006.72919847


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8055: real time      1.8100
    TRIAL :  cpu time      1.8942: real time      1.8990
    CORREC:  cpu time      3.1761: real time      3.1839
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4949: real time      7.5139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1006191E-03  (-0.4588805E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2742295 magnetization       0.0165114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.02302983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85419680
  PAW double counting   =     84579.21976161   -92012.88645592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.27959842
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72909785 eV

  energy without entropy =    -1006.72909785  energy(sigma->0) =    -1006.72909785


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4710
    SETDIJ:  cpu time      1.8327: real time      1.8370
    TRIAL :  cpu time      1.8535: real time      1.8581
    CORREC:  cpu time      2.7544: real time      2.7610
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.0626: real time      7.0798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7653332E-05  ( 0.1776199E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2741573 magnetization       0.0165684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64001.93017850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85103880
  PAW double counting   =     84579.05630442   -92012.66525080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.42704735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72910550 eV

  energy without entropy =    -1006.72910550  energy(sigma->0) =    -1006.72910550


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4852
    SETDIJ:  cpu time      1.8446: real time      1.8489
    TRIAL :  cpu time      1.8305: real time      1.8351
    CORREC:  cpu time      3.1957: real time      3.2036
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5065: real time      7.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591105E-04  (-0.2543100E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2739806 magnetization       0.0166148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.13106817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86515544
  PAW double counting   =     84578.52412172   -92012.10498093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.26837739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72912142 eV

  energy without entropy =    -1006.72912142  energy(sigma->0) =    -1006.72912142


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4660: real time      0.4671
    SETDIJ:  cpu time      1.8568: real time      1.8612
    TRIAL :  cpu time      1.9324: real time      1.9372
    CORREC:  cpu time      3.3078: real time      3.3159
    EDDIAG:  cpu time      0.4950: real time      0.4962
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.2094: real time      8.2294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7619208E-05  (-0.1211223E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2743514 magnetization       0.0166227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.28233859
  Ewald energy   TEWEN  =     -5558.17315228
  -Hartree energ DENC   =    -64002.09956031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86625559
  PAW double counting   =     84578.19272711   -92011.72890091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34567844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72912903 eV

  energy without entropy =    -1006.72912903  energy(sigma->0) =    -1006.72912903


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


  average scaling for gradient   0.7332


 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 -86.2140       2 -53.6334       3 -53.6376       4 -55.1032       5 -54.9943
       6 -50.9867       7 -51.6655       8 -50.9618       9 -51.6560      10-104.3981
      11-105.5875      12-105.3144      13-104.3957      14-106.1827      15-105.1773
      16-105.1873      17-105.8047      18-105.2561      19-105.2795      20-105.6899
      21-105.2937      22-105.1833      23-106.1518      24 -85.3551      25 -85.4151
      26 -86.4802      27 -84.9158      28 -85.4602      29 -85.8398      30 -84.9084
      31 -84.9464      32 -86.5467      33 -85.4568      34 -84.9721      35 -85.3392
      36 -84.9975      37 -84.9124      38-124.8148      39-123.2733      40-125.5029
      41-125.3764      42-127.4454      43-125.4191      44-125.1686      45-124.9271
      46-124.8525      47-123.2393      48-127.3396      49-125.3848      50-125.6400
      51-125.4452      52-125.3557      53-124.9080      54-125.0706      55-125.4954
      56-125.1063      57-123.0210      58-126.1871      59-125.2999      60-127.2984
      61-125.3566      62-126.1282      63-123.6580      64-125.0113      65-125.2927
      66-123.7070      67-125.3561      68-125.0384      69-126.1918      70-125.3759
      71-127.3080      72-125.1346      73-122.9888      74-125.1021      75-123.2113
      76-125.2714      77-126.3131      78-126.7614      79-126.7228      80-125.2390
      81-123.2762      82-123.2713      83-125.2432      84-126.2435      85-123.1470
      86-125.1111      87-125.7918      88-125.5380      89-126.0294      90-126.0188
      91-125.1059      92-125.9227      93-123.2120      94-125.6558      95-127.1627
      96-125.4719      97-123.6750      98-124.8664      99-125.0084     100-126.2683
     101-124.9970     102-126.3859     103-126.9220     104-124.8958     105-125.9469
     106-123.1922     107-125.5564     108-123.5632     109-125.6180
 
 
 
 E-fermi :   0.8945     XC(G=0):  -6.6291     alpha+bet : -6.0471

 Fermi energy:         0.8944557709

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0566      1.00000
      2    -140.9475      1.00000
      3    -139.5821      1.00000
      4    -139.5787      1.00000
      5    -137.5993      1.00000
      6    -137.5894      1.00000
      7    -136.9201      1.00000
      8    -136.8962      1.00000
      9    -113.5499      1.00000
     10    -107.0058      1.00000
     11    -106.9761      1.00000
     12    -106.6282      1.00000
     13    -106.5147      1.00000
     14    -106.4129      1.00000
     15    -106.1380      1.00000
     16    -106.1145      1.00000
     17    -106.1029      1.00000
     18    -106.0807      1.00000
     19    -106.0090      1.00000
     20    -106.0083      1.00000
     21    -106.0030      1.00000
     22    -105.2185      1.00000
     23    -105.2175      1.00000
     24     -95.2971      1.00000
     25     -95.2799      1.00000
     26     -95.2506      1.00000
     27     -95.1867      1.00000
     28     -95.1697      1.00000
     29     -95.1427      1.00000
     30     -93.8113      1.00000
     31     -93.8098      1.00000
     32     -93.8084      1.00000
     33     -93.8058      1.00000
     34     -93.7798      1.00000
     35     -93.7759      1.00000
     36     -91.8649      1.00000
     37     -91.8579      1.00000
     38     -91.7952      1.00000
     39     -91.7841      1.00000
     40     -91.7831      1.00000
     41     -91.7750      1.00000
     42     -91.1445      1.00000
     43     -91.1334      1.00000
     44     -91.1261      1.00000
     45     -91.1204      1.00000
     46     -91.1098      1.00000
     47     -91.1019      1.00000
     48     -69.5065      1.00000
     49     -69.4791      1.00000
     50     -69.4164      1.00000
     51     -66.7577      1.00000
     52     -66.7292      1.00000
     53     -66.7282      1.00000
     54     -66.7186      1.00000
     55     -66.6985      1.00000
     56     -66.6885      1.00000
     57     -66.4019      1.00000
     58     -66.3628      1.00000
     59     -66.3042      1.00000
     60     -66.2880      1.00000
     61     -66.2444      1.00000
     62     -66.1945      1.00000
     63     -66.1751      1.00000
     64     -66.1435      1.00000
     65     -66.1047      1.00000
     66     -65.8897      1.00000
     67     -65.8851      1.00000
     68     -65.8781      1.00000
     69     -65.8651      1.00000
     70     -65.8627      1.00000
     71     -65.8412      1.00000
     72     -65.8393      1.00000
     73     -65.8320      1.00000
     74     -65.8174      1.00000
     75     -65.7887      1.00000
     76     -65.7803      1.00000
     77     -65.7775      1.00000
     78     -65.7667      1.00000
     79     -65.7609      1.00000
     80     -65.7574      1.00000
     81     -65.7549      1.00000
     82     -65.7544      1.00000
     83     -65.7476      1.00000
     84     -65.6928      1.00000
     85     -65.6887      1.00000
     86     -65.6758      1.00000
     87     -64.9900      1.00000
     88     -64.9895      1.00000
     89     -64.9538      1.00000
     90     -64.9501      1.00000
     91     -64.8985      1.00000
     92     -64.8981      1.00000
     93     -26.1646      1.00000
     94     -25.7963      1.00000
     95     -25.3448      1.00000
     96     -25.0839      1.00000
     97     -24.9143      1.00000
     98     -24.8018      1.00000
     99     -24.7887      1.00000
    100     -24.7714      1.00000
    101     -24.4436      1.00000
    102     -24.4333      1.00000
    103     -24.3333      1.00000
    104     -24.2650      1.00000
    105     -24.2461      1.00000
    106     -24.2289      1.00000
    107     -24.1468      1.00000
    108     -23.8415      1.00000
    109     -23.7295      1.00000
    110     -23.3703      1.00000
    111     -23.3324      1.00000
    112     -23.0946      1.00000
    113     -23.0815      1.00000
    114     -22.9764      1.00000
    115     -22.9683      1.00000
    116     -22.9409      1.00000
    117     -22.9223      1.00000
    118     -22.8585      1.00000
    119     -22.6141      1.00000
    120     -22.4746      1.00000
    121     -22.4046      1.00000
    122     -22.3740      1.00000
    123     -22.2692      1.00000
    124     -22.2237      1.00000
    125     -22.2005      1.00000
    126     -22.1821      1.00000
    127     -22.1792      1.00000
    128     -22.1625      1.00000
    129     -22.1280      1.00000
    130     -22.1194      1.00000
    131     -22.0671      1.00000
    132     -22.0423      1.00000
    133     -21.9902      1.00000
    134     -21.9601      1.00000
    135     -21.9064      1.00000
    136     -21.8287      1.00000
    137     -21.7910      1.00000
    138     -21.7703      1.00000
    139     -21.7599      1.00000
    140     -21.7271      1.00000
    141     -21.7064      1.00000
    142     -21.6972      1.00000
    143     -21.6909      1.00000
    144     -21.6702      1.00000
    145     -21.6368      1.00000
    146     -21.6243      1.00000
    147     -21.6053      1.00000
    148     -21.5954      1.00000
    149     -21.4863      1.00000
    150     -21.4694      1.00000
    151     -20.5374      1.00000
    152     -20.4949      1.00000
    153     -20.4578      1.00000
    154     -20.4393      1.00000
    155     -19.8745      1.00000
    156     -19.8428      1.00000
    157     -19.6034      1.00000
    158     -19.5782      1.00000
    159     -19.4076      1.00000
    160     -19.3507      1.00000
    161     -19.3142      1.00000
    162     -19.2864      1.00000
    163     -19.2027      1.00000
    164     -19.1615      1.00000
    165     -14.7261      1.00000
    166     -13.8825      1.00000
    167     -13.4937      1.00000
    168     -13.1424      1.00000
    169     -13.0234      1.00000
    170     -12.9170      1.00000
    171     -12.5571      1.00000
    172     -12.5013      1.00000
    173     -12.0331      1.00000
    174     -11.9340      1.00000
    175     -11.9169      1.00000
    176     -11.7443      1.00000
    177     -11.6588      1.00000
    178     -11.6177      1.00000
    179     -11.3872      1.00000
    180     -11.3300      1.00000
    181     -11.1465      1.00000
    182     -10.8419      1.00000
    183     -10.5091      1.00000
    184     -10.4714      1.00000
    185     -10.4157      1.00000
    186     -10.2974      1.00000
    187     -10.2262      1.00000
    188     -10.0964      1.00000
    189     -10.0064      1.00000
    190      -9.9459      1.00000
    191      -9.7975      1.00000
    192      -9.7287      1.00000
    193      -9.6777      1.00000
    194      -9.6249      1.00000
    195      -9.5838      1.00000
    196      -9.5628      1.00000
    197      -9.5241      1.00000
    198      -9.4860      1.00000
    199      -9.3619      1.00000
    200      -9.3559      1.00000
    201      -9.3266      1.00000
    202      -9.2316      1.00000
    203      -9.1168      1.00000
    204      -9.0700      1.00000
    205      -9.0328      1.00000
    206      -8.9651      1.00000
    207      -8.8962      1.00000
    208      -8.8734      1.00000
    209      -8.8317      1.00000
    210      -8.7626      1.00000
    211      -8.7356      1.00000
    212      -8.6668      1.00000
    213      -8.5628      1.00000
    214      -8.5478      1.00000
    215      -8.5274      1.00000
    216      -8.5003      1.00000
    217      -8.3974      1.00000
    218      -8.3460      1.00000
    219      -8.3317      1.00000
    220      -8.3155      1.00000
    221      -8.2481      1.00000
    222      -8.2122      1.00000
    223      -8.1159      1.00000
    224      -8.0135      1.00000
    225      -7.9835      1.00000
    226      -7.9098      1.00000
    227      -7.7990      1.00000
    228      -7.5771      1.00000
    229      -7.5347      1.00000
    230      -7.4956      1.00000
    231      -7.3974      1.00000
    232      -7.2039      1.00000
    233      -7.1298      1.00000
    234      -7.0971      1.00000
    235      -7.0323      1.00000
    236      -7.0062      1.00000
    237      -6.9533      1.00000
    238      -6.9340      1.00000
    239      -6.8797      1.00000
    240      -6.8124      1.00000
    241      -6.7691      1.00000
    242      -6.7057      1.00000
    243      -6.6512      1.00000
    244      -6.6187      1.00000
    245      -6.5638      1.00000
    246      -6.4836      1.00000
    247      -6.4344      1.00000
    248      -6.4193      1.00000
    249      -6.3934      1.00000
    250      -6.3810      1.00000
    251      -6.3431      1.00000
    252      -6.3029      1.00000
    253      -6.2795      1.00000
    254      -6.2504      1.00000
    255      -6.2131      1.00000
    256      -6.1853      1.00000
    257      -6.1429      1.00000
    258      -6.1201      1.00000
    259      -6.0985      1.00000
    260      -6.0698      1.00000
    261      -6.0303      1.00000
    262      -6.0029      1.00000
    263      -5.9868      1.00000
    264      -5.9613      1.00000
    265      -5.9508      1.00000
    266      -5.8930      1.00000
    267      -5.8781      1.00000
    268      -5.8560      1.00000
    269      -5.8394      1.00000
    270      -5.8130      1.00000
    271      -5.7960      1.00000
    272      -5.7745      1.00000
    273      -5.7332      1.00000
    274      -5.6894      1.00000
    275      -5.6840      1.00000
    276      -5.6522      1.00000
    277      -5.6481      1.00000
    278      -5.6332      1.00000
    279      -5.6167      1.00000
    280      -5.5897      1.00000
    281      -5.5733      1.00000
    282      -5.5565      1.00000
    283      -5.5277      1.00000
    284      -5.5091      1.00000
    285      -5.4564      1.00000
    286      -5.4266      1.00000
    287      -5.4207      1.00000
    288      -5.3663      1.00000
    289      -5.3648      1.00000
    290      -5.3389      1.00000
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    520       9.6601      0.00000
 Fermi energy:         0.8944557709

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0568      1.00000
      2    -140.9475      1.00000
      3    -139.5821      1.00000
      4    -139.5787      1.00000
      5    -137.5992      1.00000
      6    -137.5894      1.00000
      7    -136.9201      1.00000
      8    -136.8962      1.00000
      9    -113.4734      1.00000
     10    -107.0058      1.00000
     11    -106.9760      1.00000
     12    -106.6282      1.00000
     13    -106.5146      1.00000
     14    -106.4125      1.00000
     15    -106.1380      1.00000
     16    -106.1145      1.00000
     17    -106.1029      1.00000
     18    -106.0807      1.00000
     19    -106.0090      1.00000
     20    -106.0083      1.00000
     21    -106.0030      1.00000
     22    -105.2185      1.00000
     23    -105.2175      1.00000
     24     -95.2971      1.00000
     25     -95.2799      1.00000
     26     -95.2505      1.00000
     27     -95.1867      1.00000
     28     -95.1695      1.00000
     29     -95.1427      1.00000
     30     -93.8113      1.00000
     31     -93.8098      1.00000
     32     -93.8084      1.00000
     33     -93.8058      1.00000
     34     -93.7798      1.00000
     35     -93.7759      1.00000
     36     -91.8649      1.00000
     37     -91.8579      1.00000
     38     -91.7951      1.00000
     39     -91.7841      1.00000
     40     -91.7831      1.00000
     41     -91.7750      1.00000
     42     -91.1445      1.00000
     43     -91.1334      1.00000
     44     -91.1261      1.00000
     45     -91.1204      1.00000
     46     -91.1098      1.00000
     47     -91.1019      1.00000
     48     -69.4168      1.00000
     49     -69.3730      1.00000
     50     -69.3404      1.00000
     51     -66.7577      1.00000
     52     -66.7292      1.00000
     53     -66.7282      1.00000
     54     -66.7186      1.00000
     55     -66.6984      1.00000
     56     -66.6884      1.00000
     57     -66.4019      1.00000
     58     -66.3627      1.00000
     59     -66.3042      1.00000
     60     -66.2879      1.00000
     61     -66.2444      1.00000
     62     -66.1945      1.00000
     63     -66.1742      1.00000
     64     -66.1430      1.00000
     65     -66.1041      1.00000
     66     -65.8897      1.00000
     67     -65.8850      1.00000
     68     -65.8781      1.00000
     69     -65.8651      1.00000
     70     -65.8626      1.00000
     71     -65.8412      1.00000
     72     -65.8393      1.00000
     73     -65.8320      1.00000
     74     -65.8174      1.00000
     75     -65.7887      1.00000
     76     -65.7803      1.00000
     77     -65.7775      1.00000
     78     -65.7667      1.00000
     79     -65.7609      1.00000
     80     -65.7574      1.00000
     81     -65.7549      1.00000
     82     -65.7544      1.00000
     83     -65.7476      1.00000
     84     -65.6928      1.00000
     85     -65.6887      1.00000
     86     -65.6758      1.00000
     87     -64.9900      1.00000
     88     -64.9895      1.00000
     89     -64.9538      1.00000
     90     -64.9501      1.00000
     91     -64.8985      1.00000
     92     -64.8981      1.00000
     93     -26.1627      1.00000
     94     -25.7935      1.00000
     95     -25.3341      1.00000
     96     -25.0821      1.00000
     97     -24.9117      1.00000
     98     -24.8016      1.00000
     99     -24.7887      1.00000
    100     -24.7713      1.00000
    101     -24.4434      1.00000
    102     -24.4331      1.00000
    103     -24.3305      1.00000
    104     -24.2646      1.00000
    105     -24.2459      1.00000
    106     -24.2288      1.00000
    107     -24.1466      1.00000
    108     -23.8381      1.00000
    109     -23.7257      1.00000
    110     -23.3660      1.00000
    111     -23.3170      1.00000
    112     -23.0934      1.00000
    113     -23.0797      1.00000
    114     -22.9723      1.00000
    115     -22.9670      1.00000
    116     -22.9399      1.00000
    117     -22.9221      1.00000
    118     -22.8581      1.00000
    119     -22.5807      1.00000
    120     -22.4660      1.00000
    121     -22.4042      1.00000
    122     -22.3726      1.00000
    123     -22.2686      1.00000
    124     -22.2231      1.00000
    125     -22.2003      1.00000
    126     -22.1820      1.00000
    127     -22.1789      1.00000
    128     -22.1621      1.00000
    129     -22.1272      1.00000
    130     -22.1190      1.00000
    131     -22.0668      1.00000
    132     -22.0422      1.00000
    133     -21.9902      1.00000
    134     -21.9601      1.00000
    135     -21.9061      1.00000
    136     -21.8273      1.00000
    137     -21.7909      1.00000
    138     -21.7702      1.00000
    139     -21.7598      1.00000
    140     -21.7269      1.00000
    141     -21.7062      1.00000
    142     -21.6971      1.00000
    143     -21.6903      1.00000
    144     -21.6697      1.00000
    145     -21.6366      1.00000
    146     -21.6241      1.00000
    147     -21.6049      1.00000
    148     -21.5953      1.00000
    149     -21.4862      1.00000
    150     -21.4693      1.00000
    151     -20.5373      1.00000
    152     -20.4948      1.00000
    153     -20.4575      1.00000
    154     -20.4389      1.00000
    155     -19.8740      1.00000
    156     -19.8423      1.00000
    157     -19.6032      1.00000
    158     -19.5782      1.00000
    159     -19.4074      1.00000
    160     -19.3507      1.00000
    161     -19.3142      1.00000
    162     -19.2864      1.00000
    163     -19.2027      1.00000
    164     -19.1615      1.00000
    165     -14.7241      1.00000
    166     -13.8798      1.00000
    167     -13.4915      1.00000
    168     -13.1421      1.00000
    169     -13.0232      1.00000
    170     -12.9125      1.00000
    171     -12.5555      1.00000
    172     -12.5008      1.00000
    173     -12.0327      1.00000
    174     -11.9334      1.00000
    175     -11.9161      1.00000
    176     -11.7430      1.00000
    177     -11.6584      1.00000
    178     -11.6174      1.00000
    179     -11.3870      1.00000
    180     -11.3275      1.00000
    181     -11.1420      1.00000
    182     -10.8401      1.00000
    183     -10.5075      1.00000
    184     -10.4667      1.00000
    185     -10.4141      1.00000
    186     -10.2960      1.00000
    187     -10.2245      1.00000
    188     -10.0923      1.00000
    189     -10.0031      1.00000
    190      -9.9441      1.00000
    191      -9.7939      1.00000
    192      -9.7284      1.00000
    193      -9.6762      1.00000
    194      -9.6236      1.00000
    195      -9.5818      1.00000
    196      -9.5620      1.00000
    197      -9.5223      1.00000
    198      -9.4850      1.00000
    199      -9.3601      1.00000
    200      -9.3538      1.00000
    201      -9.3252      1.00000
    202      -9.2302      1.00000
    203      -9.1121      1.00000
    204      -9.0693      1.00000
    205      -9.0231      1.00000
    206      -8.9636      1.00000
    207      -8.8929      1.00000
    208      -8.8730      1.00000
    209      -8.8303      1.00000
    210      -8.7609      1.00000
    211      -8.7346      1.00000
    212      -8.6660      1.00000
    213      -8.5612      1.00000
    214      -8.5468      1.00000
    215      -8.5270      1.00000
    216      -8.4996      1.00000
    217      -8.3971      1.00000
    218      -8.3450      1.00000
    219      -8.3313      1.00000
    220      -8.3148      1.00000
    221      -8.2467      1.00000
    222      -8.2113      1.00000
    223      -8.1154      1.00000
    224      -8.0128      1.00000
    225      -7.9806      1.00000
    226      -7.9097      1.00000
    227      -7.7938      1.00000
    228      -7.5656      1.00000
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    230      -7.4922      1.00000
    231      -7.3964      1.00000
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    234      -7.0949      1.00000
    235      -7.0279      1.00000
    236      -7.0017      1.00000
    237      -6.9521      1.00000
    238      -6.9317      1.00000
    239      -6.8717      1.00000
    240      -6.8082      1.00000
    241      -6.7668      1.00000
    242      -6.7050      1.00000
    243      -6.6496      1.00000
    244      -6.6144      1.00000
    245      -6.5627      1.00000
    246      -6.4801      1.00000
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    248      -6.4121      1.00000
    249      -6.3925      1.00000
    250      -6.3799      1.00000
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    255      -6.2095      1.00000
    256      -6.1818      1.00000
    257      -6.1417      1.00000
    258      -6.1171      1.00000
    259      -6.0972      1.00000
    260      -6.0686      1.00000
    261      -6.0283      1.00000
    262      -6.0027      1.00000
    263      -5.9860      1.00000
    264      -5.9581      1.00000
    265      -5.9477      1.00000
    266      -5.8909      1.00000
    267      -5.8725      1.00000
    268      -5.8547      1.00000
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    280      -5.5886      1.00000
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    300      -5.0979      1.00000
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    359      -3.2915      1.00000
    360      -3.2794      1.00000
    361      -3.2575      1.00000
    362      -3.2233      1.00000
    363      -3.1993      1.00000
    364      -3.1531      1.00000
    365      -2.9722      1.00000
    366      -2.9277      1.00000
    367      -2.8756      1.00000
    368      -2.8553      1.00000
    369      -2.8015      1.00000
    370      -2.7741      1.00000
    371      -2.5201      1.00000
    372      -2.4910      1.00000
    373      -2.2761      1.00000
    374      -2.2410      1.00000
    375      -2.0350      1.00000
    376      -1.9956      1.00000
    377      -1.9242      1.00000
    378      -1.9156      1.00000
    379      -1.8876      1.00000
    380      -1.8723      1.00000
    381      -0.0210      1.00000
    382       0.0333      1.00000
    383       0.0374      1.00000
    384       0.0733      1.00000
    385       0.2375      1.00000
    386       2.0794      0.00000
    387       3.3627      0.00000
    388       4.0642      0.00000
    389       4.1364      0.00000
    390       4.4489      0.00000
    391       4.5122      0.00000
    392       4.7732      0.00000
    393       4.8885      0.00000
    394       4.9368      0.00000
    395       5.0296      0.00000
    396       5.1176      0.00000
    397       5.2020      0.00000
    398       5.3089      0.00000
    399       5.4146      0.00000
    400       5.4766      0.00000
    401       5.4955      0.00000
    402       5.5701      0.00000
    403       5.6447      0.00000
    404       5.7005      0.00000
    405       5.7653      0.00000
    406       5.7995      0.00000
    407       5.8352      0.00000
    408       5.8532      0.00000
    409       5.8921      0.00000
    410       5.9887      0.00000
    411       6.0316      0.00000
    412       6.1210      0.00000
    413       6.2004      0.00000
    414       6.2620      0.00000
    415       6.2870      0.00000
    416       6.3068      0.00000
    417       6.3330      0.00000
    418       6.3683      0.00000
    419       6.4645      0.00000
    420       6.5443      0.00000
    421       6.5829      0.00000
    422       6.6668      0.00000
    423       6.7684      0.00000
    424       6.7802      0.00000
    425       6.8149      0.00000
    426       6.8360      0.00000
    427       6.8579      0.00000
    428       6.9164      0.00000
    429       6.9366      0.00000
    430       6.9503      0.00000
    431       6.9943      0.00000
    432       7.0112      0.00000
    433       7.0523      0.00000
    434       7.0793      0.00000
    435       7.0824      0.00000
    436       7.1278      0.00000
    437       7.1518      0.00000
    438       7.1641      0.00000
    439       7.1850      0.00000
    440       7.2184      0.00000
    441       7.2538      0.00000
    442       7.2733      0.00000
    443       7.2927      0.00000
    444       7.3129      0.00000
    445       7.3801      0.00000
    446       7.4057      0.00000
    447       7.4171      0.00000
    448       7.4492      0.00000
    449       7.4639      0.00000
    450       7.4772      0.00000
    451       7.4959      0.00000
    452       7.5267      0.00000
    453       7.5796      0.00000
    454       7.6006      0.00000
    455       7.6213      0.00000
    456       7.6389      0.00000
    457       7.6653      0.00000
    458       7.7017      0.00000
    459       7.7148      0.00000
    460       7.7679      0.00000
    461       7.8157      0.00000
    462       7.8195      0.00000
    463       7.8313      0.00000
    464       7.8572      0.00000
    465       7.8744      0.00000
    466       7.8875      0.00000
    467       7.9228      0.00000
    468       7.9479      0.00000
    469       7.9704      0.00000
    470       8.0151      0.00000
    471       8.0491      0.00000
    472       8.0693      0.00000
    473       8.1014      0.00000
    474       8.1173      0.00000
    475       8.1484      0.00000
    476       8.1882      0.00000
    477       8.2017      0.00000
    478       8.2354      0.00000
    479       8.2542      0.00000
    480       8.3155      0.00000
    481       8.3333      0.00000
    482       8.3565      0.00000
    483       8.3660      0.00000
    484       8.3855      0.00000
    485       8.4283      0.00000
    486       8.4770      0.00000
    487       8.4980      0.00000
    488       8.5194      0.00000
    489       8.5673      0.00000
    490       8.5799      0.00000
    491       8.6045      0.00000
    492       8.6708      0.00000
    493       8.6883      0.00000
    494       8.7103      0.00000
    495       8.7186      0.00000
    496       8.7628      0.00000
    497       8.7881      0.00000
    498       8.8570      0.00000
    499       8.9068      0.00000
    500       8.9332      0.00000
    501       8.9690      0.00000
    502       8.9897      0.00000
    503       9.0138      0.00000
    504       9.0432      0.00000
    505       9.0723      0.00000
    506       9.0965      0.00000
    507       9.1274      0.00000
    508       9.1331      0.00000
    509       9.2204      0.00000
    510       9.2554      0.00000
    511       9.2720      0.00000
    512       9.3151      0.00000
    513       9.3446      0.00000
    514       9.4124      0.00000
    515       9.4379      0.00000
    516       9.4780      0.00000
    517       9.5422      0.00000
    518       9.5682      0.00000
    519       9.6074      0.00000
    520       9.6306      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.989  15.966 -16.261  -0.025  -0.016   0.015  -0.023  -0.015
 15.966   3.732  -6.565   0.009   0.007  -0.005   0.009   0.008
-16.261  -6.565  15.496  -0.013  -0.010   0.006  -0.005  -0.001
 -0.025   0.009  -0.013 -72.926   0.006  -0.009 -63.588   0.005
 -0.016   0.007  -0.010   0.006 -72.949  -0.029   0.005 -63.608
  0.015  -0.005   0.006  -0.009  -0.029 -72.975  -0.007  -0.024
 -0.023   0.009  -0.005 -63.588   0.005  -0.007 -55.500   0.005
 -0.015   0.008  -0.001   0.005 -63.608  -0.024   0.005 -55.516
  0.013  -0.004   0.005  -0.007  -0.024 -63.629  -0.006  -0.020
 -0.039  -0.010   0.040   8.788   0.001  -0.008   5.186  -0.004
 -0.036  -0.011   0.050   0.001   8.773  -0.016  -0.004   5.176
  0.016   0.003  -0.004  -0.008  -0.016   8.764  -0.003  -0.011
 -0.011   0.003  -0.033   0.011  -0.001  -0.025   0.008  -0.002
  0.009   0.000   0.029  -0.020  -0.027  -0.001  -0.016  -0.022
  0.000   0.001  -0.008   0.014  -0.024  -0.008   0.012  -0.021
 -0.032   0.006  -0.028  -0.001   0.012  -0.020  -0.002   0.010
 -0.027   0.005  -0.019   0.026   0.000   0.015   0.022  -0.000
 -0.003  -0.009   0.045  -0.019  -0.006   0.027  -0.015  -0.004
  0.009   0.008  -0.050   0.027   0.027  -0.006   0.025   0.025
 -0.003  -0.002   0.010  -0.014   0.018   0.006  -0.013   0.020
  0.020  -0.009   0.034  -0.006  -0.013   0.022  -0.004  -0.011
  0.018  -0.007   0.021  -0.024  -0.003  -0.005  -0.023  -0.002
  0.009   0.020  -0.010   0.025   0.012  -0.030   0.024   0.012
 -0.020  -0.024   0.013  -0.036  -0.029   0.012  -0.034  -0.027
  0.003   0.004  -0.001   0.015  -0.017  -0.005   0.013  -0.015
 -0.011   0.015  -0.011   0.012   0.014  -0.028   0.012   0.013
 -0.011   0.011  -0.008   0.024   0.004  -0.002   0.022   0.004
  0.001   0.000  -0.003  -0.003  -0.000  -0.002  -0.002  -0.000
 -0.006  -0.000   0.020   0.002   0.001   0.001   0.002   0.002
  0.001  -0.000  -0.003  -0.001   0.004   0.001  -0.000   0.002
 -0.004  -0.000   0.014   0.000   0.002   0.000   0.001   0.002
 -0.001  -0.000   0.003   0.001  -0.003   0.000   0.001  -0.002
 -0.002   0.000   0.007  -0.001  -0.002  -0.004   0.000  -0.001
  0.006   0.001  -0.017  -0.001  -0.002  -0.001  -0.003  -0.002
 -0.002  -0.002   0.000   0.017   0.002   0.012   0.015   0.001
  0.008   0.009   0.000  -0.012  -0.010   0.005  -0.009  -0.006
  0.000  -0.001  -0.001   0.007  -0.013  -0.006   0.006  -0.014
  0.006   0.007  -0.001  -0.010  -0.011  -0.001  -0.006  -0.009
  0.001   0.001  -0.000  -0.006   0.016  -0.000  -0.006   0.015
  0.002   0.003   0.001  -0.001   0.006   0.024   0.001   0.006
 -0.009  -0.009   0.001   0.011   0.015   0.003   0.007   0.012
 pseudopotential strength for first ion, spin component:           2
-79.951  15.939 -16.269  -0.012  -0.006   0.007  -0.010  -0.005
 15.939   3.758  -6.489   0.001   0.002   0.001   0.001   0.002
-16.269  -6.489  15.930   0.021   0.018  -0.012   0.014   0.012
 -0.012   0.001   0.021 -72.887  -0.010   0.011 -63.555  -0.002
 -0.006   0.002   0.018  -0.010 -72.887  -0.002  -0.002 -63.560
  0.007   0.001  -0.012   0.011  -0.002 -72.900   0.002  -0.007
 -0.010   0.001   0.014 -63.555  -0.002   0.002 -55.467   0.003
 -0.005   0.002   0.012  -0.002 -63.560  -0.007   0.003 -55.476
  0.005   0.001  -0.007   0.002  -0.007 -63.572  -0.003  -0.009
  0.001   0.005  -0.024   8.726  -0.072   0.066   5.132  -0.078
 -0.004  -0.000  -0.013  -0.072   8.783   0.046  -0.078   5.195
 -0.007  -0.006   0.021   0.066   0.046   8.788   0.072   0.051
  0.007  -0.034   0.039   0.002  -0.007  -0.021   0.002  -0.006
 -0.006   0.037  -0.042  -0.011  -0.020  -0.007  -0.010  -0.019
  0.003  -0.008   0.009   0.013  -0.026  -0.007   0.013  -0.025
 -0.005  -0.025   0.030  -0.007   0.007  -0.015  -0.006   0.007
 -0.009  -0.017   0.021   0.022  -0.002   0.018   0.021  -0.002
 -0.057   0.017   0.071  -0.001   0.003   0.013  -0.001   0.002
  0.060  -0.018  -0.077   0.007   0.011   0.003   0.008   0.010
 -0.014   0.004   0.017  -0.008   0.016   0.003  -0.007   0.014
 -0.033   0.011   0.049   0.003  -0.002   0.011   0.002  -0.002
 -0.018   0.007   0.032  -0.012   0.002  -0.007  -0.010   0.001
  0.102   0.043  -0.022  -0.013  -0.003   0.014  -0.013  -0.002
 -0.110  -0.047   0.025   0.014   0.017  -0.003   0.014   0.019
  0.024   0.010  -0.005  -0.007   0.008   0.006  -0.008   0.010
  0.069   0.032  -0.016  -0.003  -0.013   0.008  -0.002  -0.014
  0.045   0.022  -0.012  -0.016  -0.003  -0.011  -0.018  -0.003
  0.001   0.000  -0.003  -0.009   0.001  -0.015  -0.007   0.001
 -0.003  -0.002  -0.000  -0.026  -0.023   0.023  -0.019  -0.017
 -0.000   0.000   0.002  -0.003   0.018   0.002  -0.003   0.013
 -0.002  -0.002  -0.000  -0.021  -0.011   0.014  -0.015  -0.008
 -0.000  -0.000  -0.000   0.002  -0.014   0.001   0.001  -0.011
 -0.000  -0.001  -0.003  -0.021  -0.012  -0.005  -0.015  -0.009
  0.003   0.002  -0.002   0.027   0.009  -0.016   0.020   0.006
 -0.002  -0.001  -0.002   0.012  -0.003   0.010   0.015  -0.002
  0.007  -0.000   0.004   0.057   0.040  -0.038   0.060   0.045
  0.000   0.001  -0.000  -0.000  -0.016   0.003   0.002  -0.025
  0.005  -0.000   0.003   0.038   0.022  -0.027   0.042   0.023
  0.001  -0.000   0.000   0.003   0.019  -0.007   0.001   0.024
  0.001  -0.002   0.001   0.032   0.023  -0.002   0.038   0.025
 -0.007  -0.001  -0.004  -0.047  -0.024   0.033  -0.053  -0.023
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.079  -0.001   0.115   0.149   0.000  -0.123  -0.159  -0.001   0.004   0.005  -0.001   0.153  -0.174   0.034   0.116
  0.005  -0.001   0.000  -0.002  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.115  -0.002   2.274   0.210  -0.179  -0.310  -0.224   0.191   0.009   0.005  -0.004  -0.054   0.070  -0.009  -0.047
 -0.000   0.149  -0.001   0.210   2.153  -0.130  -0.223  -0.183   0.138   0.005   0.006  -0.003  -0.050   0.016  -0.015  -0.001
 -0.000   0.000   0.001  -0.179  -0.130   2.107   0.191   0.138  -0.133  -0.004  -0.003   0.005   0.028  -0.055  -0.014   0.045
  0.000  -0.123   0.001  -0.310  -0.223   0.191   0.354   0.237  -0.203  -0.009  -0.006   0.005   0.058  -0.076   0.010   0.052
  0.001  -0.159   0.001  -0.224  -0.183   0.138   0.237   0.219  -0.147  -0.006  -0.006   0.004   0.055  -0.017   0.017   0.001
  0.000  -0.001  -0.001   0.191   0.138  -0.133  -0.203  -0.147   0.166   0.005   0.004  -0.004  -0.030   0.060   0.015  -0.048
 -0.000   0.004  -0.000   0.009   0.005  -0.004  -0.009  -0.006   0.005   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.002
 -0.000   0.005  -0.000   0.005   0.006  -0.003  -0.006  -0.006   0.004   0.000   0.000  -0.000  -0.002  -0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.004  -0.003   0.005   0.005   0.004  -0.004  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001
  0.000   0.153  -0.000  -0.054  -0.050   0.028   0.058   0.055  -0.030  -0.002  -0.002   0.000   1.976   0.031  -0.005  -0.023
 -0.000  -0.174   0.000   0.070   0.016  -0.055  -0.076  -0.017   0.060   0.002  -0.000  -0.002   0.031   1.970   0.007   0.023
  0.000   0.034   0.000  -0.009  -0.015  -0.014   0.010   0.017   0.015   0.000  -0.001  -0.001  -0.005   0.007   2.001  -0.007
  0.000   0.116  -0.000  -0.047  -0.001   0.045   0.052   0.001  -0.048  -0.002   0.000   0.001  -0.023   0.023  -0.007   1.986
  0.000   0.083  -0.000   0.005  -0.007   0.075  -0.006   0.008  -0.082   0.001  -0.000   0.003  -0.016   0.018   0.000  -0.015
  0.000  -0.008  -0.000   0.022   0.014  -0.016  -0.024  -0.015   0.017   0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.000
 -0.001   0.009   0.000  -0.021  -0.016   0.014   0.022   0.017  -0.015  -0.001  -0.000   0.000   0.000  -0.009  -0.000  -0.000
  0.000  -0.002  -0.000   0.007   0.002  -0.004  -0.007  -0.002   0.005   0.000   0.000  -0.000  -0.000  -0.001  -0.009   0.001
  0.000  -0.004  -0.000   0.014   0.012  -0.010  -0.015  -0.013   0.011   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.008
  0.000  -0.001  -0.000   0.010   0.005  -0.004  -0.011  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.001  -0.000   0.003   0.002  -0.003  -0.003  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.003  -0.003   0.002   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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  -0.001  -0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.005   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.004   0.000  -0.000   0.001
  0.001  -0.001  -0.000   0.013   0.012  -0.011  -0.011  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.003
 -0.000   0.000   0.000   0.000  -0.006   0.000   0.001   0.003  -0.001  -0.000  -0.000   0.000   0.000   0.002   0.003   0.001
  0.001  -0.000  -0.000   0.011   0.006  -0.006  -0.008  -0.006   0.005   0.000   0.000  -0.000  -0.001  -0.003   0.003   0.002
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.003   0.003
  0.000  -0.000  -0.000   0.008   0.004  -0.001  -0.005  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000  -0.003
 -0.001  -0.000   0.000  -0.013  -0.006   0.007   0.010   0.006  -0.005  -0.000  -0.000   0.000  -0.004  -0.001   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  -0.000   0.001   0.002  -0.002  -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  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.754  -0.001   0.276   0.247  -0.127  -0.301  -0.269   0.139   0.008   0.007  -0.004  -0.159   0.160  -0.037  -0.122
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.000   0.276  -0.000   0.094   0.080  -0.043  -0.108  -0.092   0.051   0.002   0.002  -0.001  -0.056   0.072  -0.032  -0.025
  0.000   0.247  -0.000   0.080   0.078  -0.037  -0.092  -0.086   0.044   0.002   0.002  -0.001  -0.030   0.070   0.032  -0.040
 -0.000  -0.127   0.000  -0.043  -0.037   0.026   0.051   0.044  -0.029  -0.001  -0.001   0.001   0.061  -0.016   0.015   0.054
 -0.000  -0.301   0.001  -0.108  -0.092   0.051   0.124   0.106  -0.061  -0.004  -0.003   0.002   0.061  -0.079   0.035   0.027
 -0.000  -0.269   0.001  -0.092  -0.086   0.044   0.106   0.094  -0.052  -0.003  -0.003   0.001   0.033  -0.076  -0.035   0.044
  0.000   0.139  -0.000   0.051   0.044  -0.029  -0.061  -0.052   0.032   0.002   0.002  -0.001  -0.066   0.017  -0.017  -0.059
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.004  -0.003   0.002   0.000   0.000  -0.000  -0.002   0.003  -0.001  -0.001
  0.000   0.007  -0.000   0.002   0.002  -0.001  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.001   0.003   0.001  -0.002
 -0.000  -0.004   0.000  -0.001  -0.001   0.001   0.002   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.001   0.002
 -0.001  -0.159   0.001  -0.056  -0.030   0.061   0.061   0.033  -0.066  -0.002  -0.001   0.002   0.022  -0.028   0.006   0.020
  0.000   0.160  -0.001   0.072   0.070  -0.016  -0.079  -0.076   0.017   0.003   0.003  -0.001  -0.028   0.024  -0.007  -0.022
 -0.000  -0.037   0.000  -0.032   0.032   0.015   0.035  -0.035  -0.017  -0.001   0.001   0.001   0.006  -0.007  -0.004   0.005
 -0.000  -0.122   0.001  -0.025  -0.040   0.054   0.027   0.044  -0.059  -0.001  -0.002   0.002   0.020  -0.022   0.005   0.011
 -0.000  -0.085   0.001  -0.055  -0.015  -0.007   0.060   0.016   0.008  -0.002  -0.001  -0.000   0.015  -0.016   0.003   0.012
 -0.001   0.011  -0.000   0.004   0.003  -0.002  -0.004  -0.003   0.002   0.000   0.000  -0.000   0.005   0.002   0.002  -0.000
  0.001  -0.009   0.000  -0.003  -0.003   0.001   0.003   0.003  -0.001  -0.000  -0.000   0.000   0.002   0.006   0.002   0.001
 -0.000   0.003  -0.000   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.002   0.002   0.008  -0.002
 -0.000   0.008  -0.000   0.002   0.003  -0.002  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.002   0.005
 -0.000   0.005  -0.000   0.002   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.003
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000
  0.001   0.004  -0.000  -0.000  -0.001   0.002  -0.002  -0.002   0.001   0.000   0.000  -0.000  -0.005   0.003  -0.000  -0.004
 -0.000  -0.001   0.000  -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.004  -0.004   0.000
  0.000   0.003  -0.000  -0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.004  -0.002
  0.000   0.000   0.000   0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.002  -0.004
  0.000   0.001  -0.000  -0.002  -0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.004  -0.000   0.001
 -0.001  -0.004   0.000   0.002  -0.001  -0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.005  -0.001   0.001   0.001
  0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   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


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2704: real time      0.2710
    STRESS:  cpu time      2.8227: real time      2.8293
    FORCOR:  cpu time      0.4257: real time      0.4267
    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   984.28234   984.28234   984.28234
  Ewald    -274.10802 -2088.16729 -3196.24000  -601.07362   624.26406  -722.98775
  Hartree 22743.41458 21089.68077 20169.04834  -494.09118   614.95912  -676.88861
  E(xc)   -4580.69544 -4580.10072 -4579.67746    -0.13739    -0.04761    -0.23070
  Local  -37841.29901-34379.92836-32350.91474  1090.31249 -1233.01203  1397.25074
  n-local   435.82829   423.15655   417.63415     0.24822    -2.62770     1.67352
  augment  3756.96834  3758.57907  3759.58097     0.93025    -1.62512    -0.06509
  Kinetic 14775.60393 14792.42697 14796.00795     3.79392    -1.86225     1.34859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00500    -0.07067    -0.27844    -0.01730     0.04848     0.10069
  in kB      -0.00344    -0.04869    -0.19183    -0.01192     0.03340     0.06937
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2325.59
      direct lattice vectors                 reciprocal lattice vectors
    13.604665233  0.046378885  0.053644901     0.073361093  0.041885860  0.000079698
    -6.761382964 11.842470504 -0.120773889    -0.000290270  0.084283724  0.000746308
     0.057075878 -0.127379838 14.407743263    -0.000275581  0.000550559  0.069413082

  length of vectors
    13.604850049 13.637264886 14.408419386     0.084476515  0.084287528  0.069415812


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.771E+03 0.740E+03 -.971E+02   0.773E+03 -.746E+03 0.907E+02   -.171E+01 0.603E+01 0.635E+01
   0.304E+03 -.107E+03 0.203E+03   -.296E+03 0.107E+03 -.200E+03   -.768E+01 0.962E-01 -.254E+01
   -.325E+03 0.864E+02 -.271E+03   0.317E+03 -.862E+02 0.268E+03   0.772E+01 -.239E+00 0.272E+01
   -.453E+02 -.253E+03 0.320E+03   0.439E+02 0.255E+03 -.320E+03   0.134E+01 -.217E+01 -.520E+00
   0.199E+03 0.243E+03 -.112E+03   -.198E+03 -.245E+03 0.110E+03   -.145E+01 0.207E+01 0.192E+01
   -.482E+02 -.269E+03 -.251E+03   0.472E+02 0.269E+03 0.251E+03   0.105E+01 -.534E+00 -.248E+00
   0.367E+03 0.118E+03 -.248E+03   -.374E+03 -.116E+03 0.249E+03   0.698E+01 -.161E+01 -.470E+00
   0.395E+02 0.281E+03 0.233E+03   -.387E+02 -.281E+03 -.233E+03   -.826E+00 0.629E+00 0.317E+00
   -.326E+03 -.113E+03 0.169E+03   0.333E+03 0.111E+03 -.168E+03   -.684E+01 0.192E+01 -.621E+00
   -.225E+03 -.984E+02 0.126E+03   0.228E+03 0.101E+03 -.131E+03   -.325E+01 -.221E+01 0.561E+01
   -.600E+02 0.107E+03 0.138E+03   0.585E+02 -.107E+03 -.128E+03   0.150E+01 -.505E+00 -.969E+01
   0.904E+02 -.261E+03 -.296E+03   -.878E+02 0.262E+03 0.289E+03   -.260E+01 -.852E+00 0.742E+01
   0.222E+03 0.802E+02 -.180E+03   -.226E+03 -.825E+02 0.186E+03   0.328E+01 0.232E+01 -.579E+01
   0.370E+01 0.238E+03 0.222E+03   -.731E+01 -.238E+03 -.221E+03   0.362E+01 -.524E+00 -.369E+00
   -.245E+03 -.189E+03 0.179E+03   0.237E+03 0.184E+03 -.177E+03   0.702E+01 0.553E+01 -.174E+01
   0.242E+02 0.347E+03 0.121E+03   -.160E+02 -.347E+03 -.125E+03   -.819E+01 0.727E-01 0.390E+01
   -.922E+02 0.759E+02 -.116E+03   0.947E+02 -.830E+02 0.124E+03   -.255E+01 0.714E+01 -.732E+01
   -.288E+03 0.122E+03 -.200E+03   0.288E+03 -.123E+03 0.189E+03   0.195E+00 0.169E+01 0.106E+02
   0.287E+03 -.112E+03 0.247E+03   -.286E+03 0.113E+03 -.237E+03   -.686E+00 -.157E+01 -.105E+02
   0.203E+03 -.280E+02 0.952E+02   -.206E+03 0.346E+02 -.102E+03   0.340E+01 -.661E+01 0.706E+01
   0.858E+01 -.359E+03 -.128E+03   -.169E+02 0.360E+03 0.133E+03   0.830E+01 -.104E+01 -.451E+01
   0.164E+03 0.182E+03 -.194E+03   -.157E+03 -.176E+03 0.192E+03   -.667E+01 -.551E+01 0.200E+01
   -.701E+02 -.239E+03 -.104E+03   0.735E+02 0.238E+03 0.104E+03   -.343E+01 0.758E+00 0.631E+00
   0.121E+03 0.402E+02 -.564E+02   -.120E+03 -.365E+02 0.555E+02   -.804E+00 -.391E+01 0.916E+00
   0.938E+02 0.657E+02 -.828E+02   -.910E+02 -.706E+02 0.808E+02   -.293E+01 0.509E+01 0.211E+01
   -.520E+02 -.134E+03 0.570E+01   0.562E+02 0.134E+03 -.970E+01   -.444E+01 -.575E+00 0.416E+01
   0.828E+02 -.773E+02 0.118E+03   -.829E+02 0.777E+02 -.116E+03   0.138E+00 -.448E+00 -.179E+01
   0.935E+02 -.709E+02 0.567E+02   -.935E+02 0.698E+02 -.629E+02   0.666E-01 0.112E+01 0.645E+01
   0.227E+02 0.138E+02 -.884E+02   -.245E+02 -.130E+02 0.941E+02   0.186E+01 -.902E+00 -.590E+01
   -.119E+03 0.765E+02 -.789E+02   0.119E+03 -.770E+02 0.774E+02   0.594E-01 0.462E+00 0.159E+01
   -.578E+02 0.743E+02 -.141E+03   0.608E+02 -.708E+02 0.139E+03   -.307E+01 -.376E+01 0.241E+01
   0.949E+02 0.137E+03 0.979E+02   -.990E+02 -.137E+03 -.942E+02   0.431E+01 0.877E+00 -.388E+01
   -.811E+02 -.601E+02 0.115E+03   0.782E+02 0.651E+02 -.114E+03   0.303E+01 -.515E+01 -.200E+01
   -.362E+02 0.114E+03 0.771E+02   0.362E+02 -.111E+03 -.803E+02   -.278E-01 -.317E+01 0.326E+01
   -.134E+03 -.377E+02 0.513E+02   0.134E+03 0.339E+02 -.504E+02   0.710E+00 0.398E+01 -.966E+00
   0.597E+02 -.953E+02 0.118E+03   -.628E+02 0.921E+02 -.116E+03   0.328E+01 0.339E+01 -.241E+01
   0.766E+01 -.142E+03 -.121E+03   -.706E+01 0.139E+03 0.124E+03   -.626E+00 0.298E+01 -.330E+01
   -.179E+03 0.248E+02 -.236E+03   0.193E+03 -.588E+02 0.242E+03   -.140E+02 0.341E+02 -.666E+01
   -.205E+03 0.221E+03 -.116E+03   0.223E+03 -.236E+03 0.114E+03   -.181E+02 0.158E+02 0.229E+01
   0.100E+03 -.146E+03 -.238E+03   -.791E+02 0.160E+03 0.257E+03   -.212E+02 -.142E+02 -.192E+02
   -.889E+02 -.137E+03 0.279E+03   0.114E+03 0.132E+03 -.294E+03   -.254E+02 0.535E+01 0.154E+02
   0.264E+03 0.716E+02 0.328E+03   -.269E+03 -.600E+02 -.353E+03   0.564E+01 -.117E+02 0.249E+02
   0.164E+02 -.105E+03 -.262E+03   0.981E+01 0.116E+03 0.280E+03   -.263E+02 -.116E+02 -.180E+02
   -.141E+03 -.177E+03 0.277E+03   0.167E+03 0.165E+03 -.291E+03   -.263E+02 0.118E+02 0.141E+02
   0.289E+02 -.618E+02 -.176E+03   -.373E+02 0.669E+02 0.179E+03   0.846E+01 -.504E+01 -.311E+01
   0.162E+03 -.535E+02 0.201E+03   -.176E+03 0.878E+02 -.207E+03   0.140E+02 -.345E+02 0.656E+01
   0.196E+03 -.218E+03 0.122E+03   -.214E+03 0.234E+03 -.121E+03   0.182E+02 -.160E+02 -.147E+01
   -.188E+03 -.465E+02 -.181E+03   0.194E+03 0.349E+02 0.206E+03   -.566E+01 0.117E+02 -.251E+02
   -.569E+02 -.916E+02 0.244E+03   0.761E+02 0.741E+02 -.267E+03   -.193E+02 0.175E+02 0.222E+02
   0.998E+02 0.541E+02 -.271E+03   -.116E+03 -.342E+02 0.296E+03   0.160E+02 -.199E+02 -.245E+02
   -.968E+01 0.122E+03 0.305E+03   -.169E+02 -.134E+03 -.324E+03   0.267E+02 0.112E+02 0.185E+02
   0.486E+02 0.151E+03 -.227E+03   -.739E+02 -.145E+03 0.244E+03   0.254E+02 -.540E+01 -.165E+02
   -.251E+02 0.446E+02 0.136E+03   0.337E+02 -.489E+02 -.139E+03   -.857E+01 0.429E+01 0.287E+01
   0.150E+03 0.121E+03 -.305E+03   -.178E+03 -.109E+03 0.318E+03   0.276E+02 -.124E+02 -.127E+02
   -.885E+02 0.150E+03 0.212E+03   0.676E+02 -.164E+03 -.230E+03   0.209E+02 0.143E+02 0.182E+02
   -.161E+03 -.205E+03 0.127E+02   0.148E+03 0.224E+03 0.765E+00   0.128E+02 -.189E+02 -.135E+02
   -.956E+02 -.117E+03 -.199E+03   0.939E+02 0.117E+03 0.213E+03   0.164E+01 -.122E+00 -.134E+02
   0.386E+03 -.743E+02 0.171E+03   -.414E+03 0.604E+02 -.174E+03   0.281E+02 0.139E+02 0.270E+01
   -.111E+03 0.323E+03 0.256E+02   0.134E+03 -.335E+03 -.123E+02   -.233E+02 0.116E+02 -.134E+02
   -.299E+03 -.334E+03 0.170E+03   0.308E+03 0.364E+03 -.165E+03   -.909E+01 -.298E+02 -.525E+01
   0.373E+03 -.141E+02 0.400E+02   -.401E+03 -.445E+01 -.284E+02   0.280E+02 0.186E+02 -.117E+02
   -.916E+02 0.447E+02 0.638E+01   0.124E+03 -.503E+02 -.704E+01   -.330E+02 0.559E+01 0.653E+00
   0.453E+03 0.546E+02 -.135E+03   -.475E+03 -.589E+02 0.143E+03   0.220E+02 0.428E+01 -.786E+01
   -.161E+02 0.361E+03 -.170E+03   0.331E+02 -.376E+03 0.196E+03   -.171E+02 0.154E+02 -.264E+02
   0.593E+02 -.332E+03 0.382E+02   -.821E+02 0.343E+03 -.524E+02   0.229E+02 -.116E+02 0.143E+02
   -.400E+03 -.132E+02 0.109E+03   0.422E+03 0.164E+02 -.118E+03   -.221E+02 -.322E+01 0.855E+01
   0.253E+03 -.278E+03 -.181E+03   -.291E+03 0.288E+03 0.184E+03   0.376E+02 -.100E+02 -.352E+01
   0.290E+02 -.383E+03 0.156E+03   -.467E+02 0.399E+03 -.182E+03   0.178E+02 -.163E+02 0.258E+02
   -.402E+03 0.737E+02 -.192E+03   0.429E+03 -.595E+02 0.195E+03   -.274E+02 -.142E+02 -.319E+01
   -.366E+03 0.924E+01 -.199E+02   0.394E+03 0.107E+02 0.990E+01   -.279E+02 -.200E+02 0.100E+02
   0.366E+03 0.314E+03 -.365E+02   -.375E+03 -.344E+03 0.307E+02   0.843E+01 0.301E+02 0.578E+01
   0.997E+02 0.186E+03 -.581E+02   -.861E+02 -.205E+03 0.455E+02   -.137E+02 0.192E+02 0.127E+02
   0.906E+02 0.126E+03 0.174E+03   -.892E+02 -.127E+03 -.187E+03   -.141E+01 0.670E+00 0.129E+02
   0.946E+02 -.322E+03 -.262E+03   -.742E+02 0.343E+03 0.274E+03   -.205E+02 -.217E+02 -.116E+02
   -.781E+02 -.287E+03 -.402E+03   0.833E+02 0.299E+03 0.423E+03   -.521E+01 -.119E+02 -.217E+02
   0.190E+03 0.167E+03 -.290E+03   -.216E+03 -.154E+03 0.310E+03   0.263E+02 -.134E+02 -.207E+02
   0.108E+02 0.186E+03 0.342E+03   -.359E+02 -.193E+03 -.366E+03   0.252E+02 0.740E+01 0.246E+02
   0.285E+02 -.228E+03 0.423E+03   -.260E+02 0.225E+03 -.453E+03   -.242E+01 0.240E+01 0.305E+02
   0.860E+01 0.240E+03 -.355E+03   -.111E+02 -.238E+03 0.385E+03   0.250E+01 -.288E+01 -.303E+02
   -.143E+03 0.241E+03 0.169E+03   0.124E+03 -.263E+03 -.181E+03   0.195E+02 0.214E+02 0.125E+02
   0.207E+03 -.419E+02 -.411E+03   -.214E+03 0.504E+02 0.431E+03   0.680E+01 -.848E+01 -.199E+02
   -.184E+03 0.484E+02 0.385E+03   0.190E+03 -.576E+02 -.405E+03   -.597E+01 0.916E+01 0.200E+02
   -.229E+03 -.162E+03 0.279E+03   0.255E+03 0.149E+03 -.300E+03   -.262E+02 0.133E+02 0.216E+02
   -.223E+02 -.206E+03 -.195E+03   0.471E+02 0.214E+03 0.219E+03   -.249E+02 -.835E+01 -.238E+02
   0.833E+02 0.309E+03 0.372E+03   -.883E+02 -.322E+03 -.392E+03   0.505E+01 0.128E+02 0.203E+02
   0.224E+03 -.524E+02 0.304E+03   -.222E+03 0.770E+02 -.321E+03   -.207E+01 -.248E+02 0.163E+02
   -.219E+02 0.702E+01 -.324E+03   0.135E+02 -.290E+02 0.345E+03   0.843E+01 0.220E+02 -.213E+02
   0.159E+03 -.906E+01 0.271E+03   -.152E+03 0.307E+02 -.292E+03   -.685E+01 -.217E+02 0.209E+02
   0.120E+03 0.100E+03 0.367E+03   -.110E+03 -.941E+02 -.389E+03   -.979E+01 -.609E+01 0.220E+02
   -.132E+03 -.115E+03 -.387E+03   0.123E+03 0.109E+03 0.409E+03   0.879E+01 0.609E+01 -.221E+02
   -.247E+03 0.548E+02 -.271E+03   0.245E+03 -.795E+02 0.288E+03   0.178E+01 0.248E+02 -.170E+02
   0.313E+03 -.327E+03 -.142E+03   -.337E+03 0.348E+03 0.134E+03   0.245E+02 -.207E+02 0.829E+01
   0.153E+03 -.419E+03 0.613E+02   -.158E+03 0.440E+03 -.642E+02   0.526E+01 -.205E+02 0.290E+01
   0.123E+03 0.277E+03 -.242E+02   -.126E+03 -.292E+03 0.242E+01   0.244E+01 0.150E+02 0.218E+02
   -.893E+02 -.935E+02 -.119E+03   0.930E+02 0.959E+02 0.114E+03   -.376E+01 -.241E+01 0.559E+01
   0.163E+03 0.207E+03 -.874E+02   -.174E+03 -.210E+03 0.626E+02   0.110E+02 0.279E+01 0.249E+02
   0.325E+03 0.305E+03 0.400E+02   -.342E+03 -.319E+03 -.490E+02   0.168E+02 0.136E+02 0.895E+01
   -.324E+03 0.364E+02 -.109E+03   0.346E+03 -.368E+02 0.857E+02   -.229E+02 0.442E+00 0.229E+02
   -.385E+03 -.430E+02 -.479E+02   0.406E+03 0.497E+02 0.243E+02   -.216E+02 -.673E+01 0.237E+02
   0.105E+03 -.237E+03 -.104E+02   -.114E+03 0.245E+03 -.171E+02   0.845E+01 -.824E+01 0.277E+02
   0.331E+03 0.283E+02 0.741E+02   -.354E+03 -.348E+02 -.503E+02   0.229E+02 0.647E+01 -.239E+02
   -.267E+02 0.247E+03 0.704E+02   0.342E+02 -.254E+03 -.429E+02   -.748E+01 0.732E+01 -.275E+02
   0.243E+03 0.254E+02 0.192E+03   -.250E+03 -.258E+02 -.187E+03   0.662E+01 0.379E+00 -.449E+01
   0.318E+03 -.461E+02 0.710E+02   -.340E+03 0.459E+02 -.476E+02   0.217E+02 0.293E+00 -.236E+02
   -.328E+03 0.319E+03 0.981E+02   0.351E+03 -.341E+03 -.896E+02   -.233E+02 0.213E+02 -.850E+01
   -.170E+03 0.422E+03 -.544E+02   0.177E+03 -.442E+03 0.575E+02   -.634E+01 0.202E+02 -.313E+01
   -.134E+03 -.203E+03 0.111E+03   0.144E+03 0.204E+03 -.863E+02   -.102E+02 -.696E+00 -.246E+02
   -.305E+03 -.326E+03 -.119E+03   0.322E+03 0.339E+03 0.129E+03   -.169E+02 -.137E+02 -.966E+01
   -.153E+03 -.264E+03 0.551E+02   0.156E+03 0.278E+03 -.331E+02   -.351E+01 -.139E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.637E+01 0.335E+01 0.232E+01   -.205E-11 0.682E-12 -.195E-11   0.655E+01 -.364E+01 -.250E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77324      6.36127     10.31873         0.021253      0.014849      0.002651
     -1.26717      2.60770     12.81284         0.005492     -0.001491     -0.002692
      8.16370      9.14904      1.50077        -0.014727     -0.007155     -0.002528
      3.00251      7.85014      7.84753        -0.006410     -0.002255     -0.002835
      3.88002      3.94147      6.42809         0.000817      0.005369      0.006400
     -1.20898     10.42295     11.21440        -0.000591     -0.001079      0.000268
      4.94629      9.08066      1.32931        -0.015036     -0.013400      0.009687
      8.12255      1.33042      3.12103        -0.003024      0.003131     -0.002601
      1.95826      2.66350     12.94105         0.011063      0.014695     -0.014643
     -3.64534     11.62252     12.96162        -0.002173      0.003620     -0.006209
      5.41534      8.95710     12.69116        -0.009847     -0.007744      0.003080
      1.49303      2.80666      1.57694         0.006572      0.000969      0.000092
     10.54888      0.12215      1.35374         0.004790     -0.001488      0.002565
     -1.49064      5.22213      7.95665         0.010402     -0.000971     -0.002776
      9.63575      3.94232      3.23355        -0.003791      0.005239     -0.005836
      5.09553      1.13046      3.28317        -0.012040     -0.010134     -0.015012
      1.71923      5.12550     11.14051         0.003927      0.011621     -0.000849
      8.40772      1.13480      6.21335         0.001125     -0.000723     -0.002733
     -1.52430     10.66765      8.12616         0.001617      0.001484      0.004761
      5.18285      6.60951      3.12426        -0.002680     -0.004493      0.010911
      1.80016     10.62283     11.03416         0.001090     -0.001421      0.013483
     -2.72938      7.81758     11.07764        -0.000537     -0.004537      0.005710
      8.38387      6.55806      6.36517        -0.010584      0.003127      0.000173
     -1.39316      5.07507     11.13257         0.015248      0.003041      0.008768
      5.31293      1.32171      6.50944         0.002305     -0.001538     -0.007853
      5.29750      6.63568      6.37674        -0.010663      0.003080     -0.028704
     -3.02915      7.90261      8.00962         0.004733      0.008053     -0.002577
      3.64929      3.88241      3.26848         0.016215      0.020371     -0.008256
      3.23259      7.87145     11.00709        -0.008868     -0.017374      0.010544
      9.91026      3.88782      6.32367         0.003153     -0.009594      0.001158
     -4.03801     11.81934      1.70398        -0.022116     -0.010304     -0.009283
      1.58073      5.16180      7.88952         0.016260      0.002112      0.023046
      1.55823     10.46226      7.80979        -0.000650      0.007620     -0.003685
     -5.09742      8.97780     12.90328        -0.005794      0.010804      0.002010
      8.30606      6.67358      3.17709        -0.020496     -0.005747     -0.012525
     10.93197     -0.06015     12.59410         0.013356      0.009674     -0.000713
     11.99756      2.76988      1.40166         0.007785     -0.013544     -0.004610
     11.92124      1.26314      1.52165         0.000633      0.001695      0.011078
     -1.33957      8.79691     11.05635        -0.004540     -0.001843      0.000631
      0.03616      5.38656     11.54792        -0.013961      0.001362      0.008349
     -1.93864      6.86812      7.64932         0.008044     -0.009376     -0.011056
      2.12276      6.54853      7.40802         0.001962      0.004821     -0.005429
      6.77930      1.51880      6.82610        -0.006382     -0.007609     -0.006275
      5.14618     10.63115     12.21880         0.000489     -0.002885     -0.008332
      6.59776      9.21635      1.48850        -0.005173      0.005620     -0.003825
     -5.02399     10.48436     12.79063        -0.001570      0.003818     -0.006374
      8.24805      2.95931      3.24348         0.002712     -0.000318      0.003951
      4.75571      5.24922      6.85215         0.013131     -0.001704      0.016538
      4.45035      2.70084      2.79941        -0.007023     -0.022904     -0.005995
      2.52064      9.07854     11.53972         0.000900      0.016179      0.003016
      0.09354     10.27715      7.48133         0.006048      0.002327     -0.005400
      8.82755      4.91976      6.70204        -0.010943      0.013997      0.015048
      0.29916      2.55019     12.81012         0.002282     -0.001858      0.001545
      1.73213      1.11700      2.03659         0.000274      0.000072      0.011612
      6.87608      6.35564      2.76985         0.019813     -0.003989     -0.005728
     10.99638      3.51459      2.24246        -0.008533      0.008020      0.012495
     -2.28236     10.91651     12.28224        -0.000691     -0.004062      0.008980
     -1.85858      3.75271     11.80635        -0.005210     -0.000470      0.002581
     11.15580      4.12131      7.17721         0.001677      0.002132      0.005352
      4.44755      7.70909      7.11901         0.000271      0.005706      0.012644
      4.68269      0.18270      7.27097        -0.000553      0.001453     -0.016991
      4.72519      7.92167     11.37610         0.009561     -0.014895     -0.009097
      4.49536      7.90235      2.31301        -0.007993      0.010963     -0.001371
      3.83641     -0.00366      2.85891        -0.003729     -0.015305      0.008368
     -4.25976      7.66865      7.13430        -0.003022     -0.001971     -0.008083
      2.41025      3.82211     11.92991         0.005622      0.007498     -0.006500
      2.19462      3.78996      2.87225        -0.012761     -0.007567      0.011619
      9.80445     -0.06091     11.57426        -0.007496      0.003907     -0.009058
      8.75195      8.00703      2.50986         0.012664     -0.004204      0.000651
      2.19064     11.62781      7.09389         0.000493     -0.005768      0.004915
      2.42771      4.09130      7.15137         0.007669     -0.001571      0.000841
     -4.08039      8.23316     12.08508         0.004276     -0.002721     -0.013036
      9.18808      0.81771      2.05067        -0.008015      0.009839     -0.005628
     -0.20431      3.20590      1.65926         0.004614      0.000010      0.004736
      0.27675     10.82453     11.69287         0.008554      0.003113      0.008001
     -2.34414      6.16178     11.56252        -0.004262      0.001049      0.008922
      0.17319      5.03019      7.39701        -0.010973     -0.002271     -0.004886
      2.29293      9.15970      7.26149         0.005018     -0.005027     -0.002911
      4.58108      2.63655      7.02637         0.003420     -0.002746     -0.004562
      7.10754      8.54378     12.60441        -0.002413     -0.000531     -0.007997
      4.31529     10.45622      1.79241        -0.010867      0.007111      0.004263
      2.56916      1.27244     12.49347         0.009721     -0.000032     -0.001157
      9.25819      5.59580      2.72525         0.005518     -0.002799     -0.006779
      6.70635      6.78314      6.85461         0.019584      0.001792      0.009052
      6.63560      0.90226      2.66785        -0.018602     -0.000901     -0.010057
     -2.51152      9.29376      7.70217        -0.002971     -0.007563      0.002607
      2.59550      6.59603     11.46743         0.002144      0.015394      0.011792
      4.27846      5.16832      2.81343        -0.011107     -0.026403     -0.004566
     11.72834      1.25497     12.31961        -0.002932     -0.011678     -0.012137
     -4.82023     10.49617      1.98609        -0.006825      0.009858      0.006646
      9.39761      2.49923      6.64536         0.001565      0.009119     -0.002599
     11.70787      3.03566     14.31956        -0.002264     -0.009257      0.000918
     -1.48565     11.08172      9.75550         0.008626     -0.001488     -0.003099
     -1.46372      4.81918      9.63390        -0.004302      0.009508     -0.000211
      3.18235      7.90344      9.43149        -0.011281      0.007859      0.001609
      5.01760      1.22519      5.03817         0.004133      0.001453     -0.022093
      4.72341      8.59174     14.19298        -0.002638      0.006856     -0.018336
     -3.46970     11.79454      0.31097        -0.004631     -0.003852      0.001669
     10.29894      4.06600      4.86338        -0.004592      0.012279      0.001596
      5.09028      6.78698      4.90221         0.008086     -0.005951      0.040429
     -3.43575      7.72146      9.46410         0.001258     -0.008361     -0.000753
      1.76955      5.01405      9.36399        -0.004040      0.012172     -0.015939
      3.65491      3.90437      4.85427         0.011649     -0.009666      0.007772
     10.39014     -0.05404     13.99684         0.002226      0.008565      0.002969
     -4.83502      8.70539     -0.01253         0.002793      0.004120     -0.001456
      8.41771      0.70119      4.58947        -0.005656      0.000245      0.000008
      1.84518     10.50438      9.28663        -0.002750      0.000995      0.008129
      2.19103      3.16279      0.07010         0.008730     -0.004668      0.007725
      8.39669      6.91721      4.67515         0.017364     -0.010562      0.010269
 -----------------------------------------------------------------------------------
    total drift:                                0.184199     -0.291429     -0.179172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.72912903 eV

  energy  without entropy=    -1006.72912903  energy(sigma->0) =    -1006.72912903
 
 d Force =-0.4770361E-06[-0.327E-04, 0.318E-04]  d Energy =-0.6983886E-05 0.651E-05
 d Force = 0.1344297E-01[ 0.134E-01, 0.135E-01]  d Ewald  = 0.1159522E-01 0.185E-02


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


    POTLOK:  cpu time      2.2842: real time      2.2897


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


 stress matrix after NEB project (eV)
     -0.00500     -0.01851      0.10069
     -0.01730     -0.07067      0.05234
      0.10053      0.04848     -0.27844
  FORCES: max atom, RMS     0.041657    0.015187
  FORCE total and by dimension    0.158556    0.040429
  Stress total and by dimension    0.329431    0.278440


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


    WAVPRE:  cpu time      0.0203: real time      0.0206
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46309.70 KBytes
  max/ min on nodes  :       1735.12       1033.32

    ORTHCH:  cpu time      0.1649: real time      0.1652
    POTLOK:  cpu time      2.2971: real time      2.3025
    EDDIAG:  cpu time      0.5356: real time      0.5369
     LOOP+:  cpu time     52.6278: real time     52.7594


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.4665: real time      2.4723
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4740: real time      2.4799

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.2207236E-04  (-0.2268687E-04)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2743514 magnetization       0.0166227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06534944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308286
  PAW double counting   =     84578.25033490   -92011.81702144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34860277
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914349 eV

  energy without entropy =    -1006.72914349  energy(sigma->0) =    -1006.72914349


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




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


    TRIAL :  cpu time      2.3151: real time      2.3206
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3167: real time      2.3222

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.2097688E-05  (-0.2098052E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2743514 magnetization       0.0166227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06534944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308286
  PAW double counting   =     84578.25033490   -92011.81702144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34860486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914559 eV

  energy without entropy =    -1006.72914559  energy(sigma->0) =    -1006.72914559


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




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


    TRIAL :  cpu time      1.8060: real time      1.8103
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8070: real time      1.8116

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.3339374E-06  (-0.3342464E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2743514 magnetization       0.0166227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06534944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308286
  PAW double counting   =     84578.25033490   -92011.81702144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34860520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914592 eV

  energy without entropy =    -1006.72914592  energy(sigma->0) =    -1006.72914592


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      1.6901: real time      1.6941
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6911: real time      1.6957

 eigenvalue-minimisations  :  1310
 total energy-change (2. order) :-0.1819571E-06  (-0.1817180E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2743514 magnetization       0.0166227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06534944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308286
  PAW double counting   =     84578.25033490   -92011.81702144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34860538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914610 eV

  energy without entropy =    -1006.72914610  energy(sigma->0) =    -1006.72914610


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




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


    TRIAL :  cpu time      1.7190: real time      1.7231
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      1.8724: real time      1.8772

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1228618E-06  (-0.1234413E-06)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2740061 magnetization       0.0167860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06534944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86308286
  PAW double counting   =     84578.25033490   -92011.81702144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.34860550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72914622 eV

  energy without entropy =    -1006.72914622  energy(sigma->0) =    -1006.72914622


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.7529: real time      1.7571
    TRIAL :  cpu time      1.9888: real time      1.9938
    CORREC:  cpu time      3.2897: real time      3.2977
    CHARGE:  cpu time      0.1908: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time      7.6888: real time      7.7079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2293600E-04  (-0.1107667E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2742404 magnetization       0.0167990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.06252239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86712171
  PAW double counting   =     84577.71063607   -92011.27218255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.36058852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72912329 eV

  energy without entropy =    -1006.72912329  energy(sigma->0) =    -1006.72912329


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4839: real time      0.4851
    SETDIJ:  cpu time      1.8347: real time      1.8391
    TRIAL :  cpu time      1.8427: real time      1.8473
    CORREC:  cpu time      3.2121: real time      3.2200
    EDDIAG:  cpu time      0.4914: real time      0.4925
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      8.0172: real time      8.0372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4941830E-07  (-0.1059151E-05)
 number of electron     771.0000011 magnetization       1.0000000
 augmentation part      164.2741990 magnetization       0.0169054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       984.27876537
  Ewald energy   TEWEN  =     -5558.16719458
  -Hartree energ DENC   =    -64002.10965269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86888139
  PAW double counting   =     84577.77389943   -92011.35932196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.29134181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.72912324 eV

  energy without entropy =    -1006.72912324  energy(sigma->0) =    -1006.72912324


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


  average scaling for gradient   0.8699


 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 -86.2603       2 -53.6334       3 -53.6378       4 -55.1028       5 -54.9941
       6 -50.9865       7 -51.6659       8 -50.9615       9 -51.6559      10-104.3984
      11-105.5882      12-105.3147      13-104.3960      14-106.1825      15-105.1769
      16-105.1867      17-105.8051      18-105.2561      19-105.2794      20-105.6919
      21-105.2938      22-105.1834      23-106.1517      24 -85.3548      25 -85.4146
      26 -86.4811      27 -84.9155      28 -85.4606      29 -85.8397      30 -84.9080
      31 -84.9466      32 -86.5471      33 -85.4563      34 -84.9726      35 -85.3392
      36 -84.9979      37 -84.9124      38-124.8144      39-123.2727      40-125.5028
      41-125.3761      42-127.4448      43-125.4187      44-125.1687      45-124.9273
      46-124.8524      47-123.2386      48-127.3397      49-125.3839      50-125.6393
      51-125.4447      52-125.3557      53-124.9078      54-125.0703      55-125.4960
      56-125.1060      57-123.0207      58-126.1872      59-125.2993      60-127.2989
      61-125.3562      62-126.1290      63-123.6584      64-125.0108      65-125.2926
      66-123.7064      67-125.3559      68-125.0381      69-126.1923      70-125.3752
      71-127.3078      72-125.1349      73-122.9884      74-125.1019      75-123.2107
      76-125.2715      77-126.3125      78-126.7612      79-126.7225      80-125.2396
      81-123.2763      82-123.2711      83-125.2430      84-126.2438      85-123.1463
      86-125.1103      87-125.7910      88-125.5389      89-126.0289      90-126.0188
      91-125.1051      92-125.9224      93-123.2114      94-125.6556      95-127.1624
      96-125.4714      97-123.6750      98-124.8662      99-125.0078     100-126.2687
     101-124.9972     102-126.3849     103-126.9220     104-124.8958     105-125.9471
     106-123.1915     107-125.5561     108-123.5628     109-125.6179
 
 
 
 E-fermi :   0.8668     XC(G=0):  -6.6292     alpha+bet : -6.0470

 Fermi energy:         0.8668283386

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0562      1.00000
      2    -140.9473      1.00000
      3    -139.5823      1.00000
      4    -139.5787      1.00000
      5    -137.5997      1.00000
      6    -137.5893      1.00000
      7    -136.9198      1.00000
      8    -136.8959      1.00000
      9    -113.6004      1.00000
     10    -107.0056      1.00000
     11    -106.9759      1.00000
     12    -106.6288      1.00000
     13    -106.5169      1.00000
     14    -106.4136      1.00000
     15    -106.1385      1.00000
     16    -106.1146      1.00000
     17    -106.1028      1.00000
     18    -106.0807      1.00000
     19    -106.0084      1.00000
     20    -106.0084      1.00000
     21    -106.0025      1.00000
     22    -105.2189      1.00000
     23    -105.2180      1.00000
     24     -95.2967      1.00000
     25     -95.2794      1.00000
     26     -95.2502      1.00000
     27     -95.1865      1.00000
     28     -95.1695      1.00000
     29     -95.1425      1.00000
     30     -93.8115      1.00000
     31     -93.8100      1.00000
     32     -93.8084      1.00000
     33     -93.8057      1.00000
     34     -93.7800      1.00000
     35     -93.7758      1.00000
     36     -91.8653      1.00000
     37     -91.8578      1.00000
     38     -91.7956      1.00000
     39     -91.7840      1.00000
     40     -91.7835      1.00000
     41     -91.7749      1.00000
     42     -91.1443      1.00000
     43     -91.1332      1.00000
     44     -91.1259      1.00000
     45     -91.1201      1.00000
     46     -91.1095      1.00000
     47     -91.1016      1.00000
     48     -69.5554      1.00000
     49     -69.5274      1.00000
     50     -69.4643      1.00000
     51     -66.7574      1.00000
     52     -66.7290      1.00000
     53     -66.7280      1.00000
     54     -66.7183      1.00000
     55     -66.6983      1.00000
     56     -66.6883      1.00000
     57     -66.4026      1.00000
     58     -66.3634      1.00000
     59     -66.3049      1.00000
     60     -66.2904      1.00000
     61     -66.2468      1.00000
     62     -66.1969      1.00000
     63     -66.1759      1.00000
     64     -66.1443      1.00000
     65     -66.1054      1.00000
     66     -65.8902      1.00000
     67     -65.8852      1.00000
     68     -65.8785      1.00000
     69     -65.8651      1.00000
     70     -65.8628      1.00000
     71     -65.8413      1.00000
     72     -65.8393      1.00000
     73     -65.8324      1.00000
     74     -65.8175      1.00000
     75     -65.7887      1.00000
     76     -65.7805      1.00000
     77     -65.7769      1.00000
     78     -65.7668      1.00000
     79     -65.7609      1.00000
     80     -65.7568      1.00000
     81     -65.7545      1.00000
     82     -65.7544      1.00000
     83     -65.7472      1.00000
     84     -65.6928      1.00000
     85     -65.6882      1.00000
     86     -65.6752      1.00000
     87     -64.9904      1.00000
     88     -64.9900      1.00000
     89     -64.9542      1.00000
     90     -64.9506      1.00000
     91     -64.8989      1.00000
     92     -64.8986      1.00000
     93     -26.1646      1.00000
     94     -25.7965      1.00000
     95     -25.3446      1.00000
     96     -25.0839      1.00000
     97     -24.9139      1.00000
     98     -24.8017      1.00000
     99     -24.7886      1.00000
    100     -24.7715      1.00000
    101     -24.4437      1.00000
    102     -24.4332      1.00000
    103     -24.3331      1.00000
    104     -24.2650      1.00000
    105     -24.2460      1.00000
    106     -24.2287      1.00000
    107     -24.1464      1.00000
    108     -23.8415      1.00000
    109     -23.7294      1.00000
    110     -23.3702      1.00000
    111     -23.3323      1.00000
    112     -23.0945      1.00000
    113     -23.0811      1.00000
    114     -22.9771      1.00000
    115     -22.9682      1.00000
    116     -22.9408      1.00000
    117     -22.9224      1.00000
    118     -22.8583      1.00000
    119     -22.6143      1.00000
    120     -22.4741      1.00000
    121     -22.4048      1.00000
    122     -22.3738      1.00000
    123     -22.2695      1.00000
    124     -22.2233      1.00000
    125     -22.2008      1.00000
    126     -22.1817      1.00000
    127     -22.1789      1.00000
    128     -22.1624      1.00000
    129     -22.1277      1.00000
    130     -22.1195      1.00000
    131     -22.0670      1.00000
    132     -22.0422      1.00000
    133     -21.9896      1.00000
    134     -21.9597      1.00000
    135     -21.9062      1.00000
    136     -21.8290      1.00000
    137     -21.7907      1.00000
    138     -21.7700      1.00000
    139     -21.7597      1.00000
    140     -21.7272      1.00000
    141     -21.7062      1.00000
    142     -21.6968      1.00000
    143     -21.6909      1.00000
    144     -21.6702      1.00000
    145     -21.6367      1.00000
    146     -21.6241      1.00000
    147     -21.6054      1.00000
    148     -21.5951      1.00000
    149     -21.4863      1.00000
    150     -21.4694      1.00000
    151     -20.5370      1.00000
    152     -20.4945      1.00000
    153     -20.4580      1.00000
    154     -20.4390      1.00000
    155     -19.8748      1.00000
    156     -19.8425      1.00000
    157     -19.6035      1.00000
    158     -19.5780      1.00000
    159     -19.4071      1.00000
    160     -19.3501      1.00000
    161     -19.3137      1.00000
    162     -19.2859      1.00000
    163     -19.2024      1.00000
    164     -19.1612      1.00000
    165     -14.7260      1.00000
    166     -13.8824      1.00000
    167     -13.4936      1.00000
    168     -13.1425      1.00000
    169     -13.0235      1.00000
    170     -12.9170      1.00000
    171     -12.5570      1.00000
    172     -12.5011      1.00000
    173     -12.0330      1.00000
    174     -11.9340      1.00000
    175     -11.9168      1.00000
    176     -11.7442      1.00000
    177     -11.6587      1.00000
    178     -11.6177      1.00000
    179     -11.3870      1.00000
    180     -11.3299      1.00000
    181     -11.1464      1.00000
    182     -10.8422      1.00000
    183     -10.5089      1.00000
    184     -10.4712      1.00000
    185     -10.4157      1.00000
    186     -10.2972      1.00000
    187     -10.2262      1.00000
    188     -10.0963      1.00000
    189     -10.0064      1.00000
    190      -9.9459      1.00000
    191      -9.7976      1.00000
    192      -9.7283      1.00000
    193      -9.6777      1.00000
    194      -9.6249      1.00000
    195      -9.5837      1.00000
    196      -9.5628      1.00000
    197      -9.5240      1.00000
    198      -9.4860      1.00000
    199      -9.3618      1.00000
    200      -9.3559      1.00000
    201      -9.3266      1.00000
    202      -9.2315      1.00000
    203      -9.1167      1.00000
    204      -9.0699      1.00000
    205      -9.0328      1.00000
    206      -8.9649      1.00000
    207      -8.8963      1.00000
    208      -8.8732      1.00000
    209      -8.8316      1.00000
    210      -8.7625      1.00000
    211      -8.7354      1.00000
    212      -8.6668      1.00000
    213      -8.5627      1.00000
    214      -8.5476      1.00000
    215      -8.5272      1.00000
    216      -8.5002      1.00000
    217      -8.3974      1.00000
    218      -8.3459      1.00000
    219      -8.3317      1.00000
    220      -8.3154      1.00000
    221      -8.2480      1.00000
    222      -8.2120      1.00000
    223      -8.1159      1.00000
    224      -8.0132      1.00000
    225      -7.9833      1.00000
    226      -7.9094      1.00000
    227      -7.7994      1.00000
    228      -7.5773      1.00000
    229      -7.5345      1.00000
    230      -7.4954      1.00000
    231      -7.3972      1.00000
    232      -7.2042      1.00000
    233      -7.1301      1.00000
    234      -7.0970      1.00000
    235      -7.0322      1.00000
    236      -7.0065      1.00000
    237      -6.9534      1.00000
    238      -6.9338      1.00000
    239      -6.8797      1.00000
    240      -6.8122      1.00000
    241      -6.7691      1.00000
    242      -6.7057      1.00000
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    244      -6.6186      1.00000
    245      -6.5635      1.00000
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    248      -6.4193      1.00000
    249      -6.3934      1.00000
    250      -6.3809      1.00000
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    252      -6.3029      1.00000
    253      -6.2793      1.00000
    254      -6.2502      1.00000
    255      -6.2130      1.00000
    256      -6.1852      1.00000
    257      -6.1427      1.00000
    258      -6.1200      1.00000
    259      -6.0983      1.00000
    260      -6.0697      1.00000
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    262      -6.0028      1.00000
    263      -5.9867      1.00000
    264      -5.9612      1.00000
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    266      -5.8928      1.00000
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    271      -5.7957      1.00000
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    280      -5.5896      1.00000
    281      -5.5732      1.00000
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    284      -5.5091      1.00000
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    288      -5.3661      1.00000
    289      -5.3646      1.00000
    290      -5.3389      1.00000
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    292      -5.2685      1.00000
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    294      -5.2238      1.00000
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    299      -5.1167      1.00000
    300      -5.0982      1.00000
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    302      -5.0208      1.00000
    303      -5.0113      1.00000
    304      -5.0050      1.00000
    305      -4.9574      1.00000
    306      -4.9307      1.00000
    307      -4.8958      1.00000
    308      -4.8774      1.00000
    309      -4.8595      1.00000
    310      -4.8528      1.00000
    311      -4.8087      1.00000
    312      -4.7377      1.00000
    313      -4.6915      1.00000
    314      -4.5401      1.00000
    315      -4.5039      1.00000
    316      -4.4945      1.00000
    317      -4.4576      1.00000
    318      -4.3821      1.00000
    319      -4.3498      1.00000
    320      -4.3064      1.00000
    321      -4.2931      1.00000
    322      -4.2070      1.00000
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    330      -3.9999      1.00000
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    336      -3.8376      1.00000
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    345      -3.5874      1.00000
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    364      -3.1532      1.00000
    365      -2.9725      1.00000
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    368      -2.8551      1.00000
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    372      -2.4911      1.00000
    373      -2.2766      1.00000
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    375      -2.0349      1.00000
    376      -1.9952      1.00000
    377      -1.9238      1.00000
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    380      -1.8718      1.00000
    381      -0.2466      1.00000
    382      -0.2247      1.00000
    383      -0.1868      1.00000
    384      -0.1603      1.00000
    385      -0.1474      1.00000
    386       0.6293      1.00000
    387       3.2786      0.00000
    388       3.9731      0.00000
    389       4.0405      0.00000
    390       4.2592      0.00000
    391       4.4134      0.00000
    392       4.7312      0.00000
    393       4.7811      0.00000
    394       4.8086      0.00000
    395       4.9883      0.00000
    396       5.0072      0.00000
    397       5.0997      0.00000
    398       5.2296      0.00000
    399       5.3990      0.00000
    400       5.4592      0.00000
    401       5.4889      0.00000
    402       5.5494      0.00000
    403       5.6051      0.00000
    404       5.6618      0.00000
    405       5.7498      0.00000
    406       5.7850      0.00000
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    411       5.9834      0.00000
    412       6.0467      0.00000
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    414       6.2322      0.00000
    415       6.2674      0.00000
    416       6.2977      0.00000
    417       6.3024      0.00000
    418       6.3526      0.00000
    419       6.4207      0.00000
    420       6.5107      0.00000
    421       6.5796      0.00000
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    520       9.6307      0.00000
 Fermi energy:         0.8668283386

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0564      1.00000
      2    -140.9474      1.00000
      3    -139.5823      1.00000
      4    -139.5787      1.00000
      5    -137.5996      1.00000
      6    -137.5893      1.00000
      7    -136.9199      1.00000
      8    -136.8959      1.00000
      9    -113.5237      1.00000
     10    -107.0056      1.00000
     11    -106.9759      1.00000
     12    -106.6287      1.00000
     13    -106.5169      1.00000
     14    -106.4132      1.00000
     15    -106.1385      1.00000
     16    -106.1146      1.00000
     17    -106.1028      1.00000
     18    -106.0807      1.00000
     19    -106.0084      1.00000
     20    -106.0084      1.00000
     21    -106.0025      1.00000
     22    -105.2189      1.00000
     23    -105.2180      1.00000
     24     -95.2967      1.00000
     25     -95.2795      1.00000
     26     -95.2500      1.00000
     27     -95.1865      1.00000
     28     -95.1693      1.00000
     29     -95.1425      1.00000
     30     -93.8115      1.00000
     31     -93.8100      1.00000
     32     -93.8084      1.00000
     33     -93.8057      1.00000
     34     -93.7800      1.00000
     35     -93.7758      1.00000
     36     -91.8653      1.00000
     37     -91.8578      1.00000
     38     -91.7956      1.00000
     39     -91.7840      1.00000
     40     -91.7835      1.00000
     41     -91.7749      1.00000
     42     -91.1443      1.00000
     43     -91.1332      1.00000
     44     -91.1259      1.00000
     45     -91.1201      1.00000
     46     -91.1095      1.00000
     47     -91.1016      1.00000
     48     -69.4656      1.00000
     49     -69.4209      1.00000
     50     -69.3881      1.00000
     51     -66.7574      1.00000
     52     -66.7290      1.00000
     53     -66.7280      1.00000
     54     -66.7183      1.00000
     55     -66.6982      1.00000
     56     -66.6882      1.00000
     57     -66.4026      1.00000
     58     -66.3634      1.00000
     59     -66.3048      1.00000
     60     -66.2904      1.00000
     61     -66.2468      1.00000
     62     -66.1969      1.00000
     63     -66.1750      1.00000
     64     -66.1437      1.00000
     65     -66.1049      1.00000
     66     -65.8902      1.00000
     67     -65.8851      1.00000
     68     -65.8785      1.00000
     69     -65.8651      1.00000
     70     -65.8627      1.00000
     71     -65.8413      1.00000
     72     -65.8393      1.00000
     73     -65.8324      1.00000
     74     -65.8175      1.00000
     75     -65.7886      1.00000
     76     -65.7804      1.00000
     77     -65.7769      1.00000
     78     -65.7668      1.00000
     79     -65.7609      1.00000
     80     -65.7568      1.00000
     81     -65.7545      1.00000
     82     -65.7544      1.00000
     83     -65.7472      1.00000
     84     -65.6928      1.00000
     85     -65.6882      1.00000
     86     -65.6752      1.00000
     87     -64.9904      1.00000
     88     -64.9900      1.00000
     89     -64.9542      1.00000
     90     -64.9506      1.00000
     91     -64.8989      1.00000
     92     -64.8986      1.00000
     93     -26.1626      1.00000
     94     -25.7937      1.00000
     95     -25.3340      1.00000
     96     -25.0821      1.00000
     97     -24.9114      1.00000
     98     -24.8014      1.00000
     99     -24.7886      1.00000
    100     -24.7714      1.00000
    101     -24.4435      1.00000
    102     -24.4331      1.00000
    103     -24.3303      1.00000
    104     -24.2646      1.00000
    105     -24.2458      1.00000
    106     -24.2285      1.00000
    107     -24.1463      1.00000
    108     -23.8380      1.00000
    109     -23.7256      1.00000
    110     -23.3660      1.00000
    111     -23.3170      1.00000
    112     -23.0933      1.00000
    113     -23.0794      1.00000
    114     -22.9730      1.00000
    115     -22.9669      1.00000
    116     -22.9399      1.00000
    117     -22.9221      1.00000
    118     -22.8579      1.00000
    119     -22.5809      1.00000
    120     -22.4655      1.00000
    121     -22.4044      1.00000
    122     -22.3724      1.00000
    123     -22.2689      1.00000
    124     -22.2228      1.00000
    125     -22.2006      1.00000
    126     -22.1816      1.00000
    127     -22.1786      1.00000
    128     -22.1621      1.00000
    129     -22.1269      1.00000
    130     -22.1191      1.00000
    131     -22.0667      1.00000
    132     -22.0421      1.00000
    133     -21.9895      1.00000
    134     -21.9597      1.00000
    135     -21.9059      1.00000
    136     -21.8275      1.00000
    137     -21.7905      1.00000
    138     -21.7699      1.00000
    139     -21.7596      1.00000
    140     -21.7270      1.00000
    141     -21.7060      1.00000
    142     -21.6967      1.00000
    143     -21.6904      1.00000
    144     -21.6697      1.00000
    145     -21.6365      1.00000
    146     -21.6239      1.00000
    147     -21.6049      1.00000
    148     -21.5950      1.00000
    149     -21.4862      1.00000
    150     -21.4693      1.00000
    151     -20.5369      1.00000
    152     -20.4944      1.00000
    153     -20.4576      1.00000
    154     -20.4386      1.00000
    155     -19.8743      1.00000
    156     -19.8420      1.00000
    157     -19.6033      1.00000
    158     -19.5780      1.00000
    159     -19.4069      1.00000
    160     -19.3501      1.00000
    161     -19.3137      1.00000
    162     -19.2859      1.00000
    163     -19.2024      1.00000
    164     -19.1612      1.00000
    165     -14.7239      1.00000
    166     -13.8797      1.00000
    167     -13.4914      1.00000
    168     -13.1422      1.00000
    169     -13.0233      1.00000
    170     -12.9125      1.00000
    171     -12.5553      1.00000
    172     -12.5006      1.00000
    173     -12.0326      1.00000
    174     -11.9335      1.00000
    175     -11.9161      1.00000
    176     -11.7430      1.00000
    177     -11.6583      1.00000
    178     -11.6173      1.00000
    179     -11.3867      1.00000
    180     -11.3275      1.00000
    181     -11.1419      1.00000
    182     -10.8403      1.00000
    183     -10.5074      1.00000
    184     -10.4665      1.00000
    185     -10.4141      1.00000
    186     -10.2959      1.00000
    187     -10.2245      1.00000
    188     -10.0922      1.00000
    189     -10.0031      1.00000
    190      -9.9442      1.00000
    191      -9.7940      1.00000
    192      -9.7281      1.00000
    193      -9.6763      1.00000
    194      -9.6235      1.00000
    195      -9.5817      1.00000
    196      -9.5619      1.00000
    197      -9.5221      1.00000
    198      -9.4851      1.00000
    199      -9.3600      1.00000
    200      -9.3538      1.00000
    201      -9.3251      1.00000
    202      -9.2301      1.00000
    203      -9.1120      1.00000
    204      -9.0692      1.00000
    205      -9.0231      1.00000
    206      -8.9635      1.00000
    207      -8.8930      1.00000
    208      -8.8728      1.00000
    209      -8.8302      1.00000
    210      -8.7608      1.00000
    211      -8.7344      1.00000
    212      -8.6659      1.00000
    213      -8.5610      1.00000
    214      -8.5466      1.00000
    215      -8.5269      1.00000
    216      -8.4995      1.00000
    217      -8.3970      1.00000
    218      -8.3449      1.00000
    219      -8.3312      1.00000
    220      -8.3147      1.00000
    221      -8.2467      1.00000
    222      -8.2111      1.00000
    223      -8.1153      1.00000
    224      -8.0124      1.00000
    225      -7.9804      1.00000
    226      -7.9093      1.00000
    227      -7.7942      1.00000
    228      -7.5658      1.00000
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    230      -7.4920      1.00000
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    239      -6.8717      1.00000
    240      -6.8081      1.00000
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    244      -6.6143      1.00000
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    256      -6.1817      1.00000
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    258      -6.1171      1.00000
    259      -6.0970      1.00000
    260      -6.0684      1.00000
    261      -6.0282      1.00000
    262      -6.0025      1.00000
    263      -5.9860      1.00000
    264      -5.9580      1.00000
    265      -5.9476      1.00000
    266      -5.8907      1.00000
    267      -5.8725      1.00000
    268      -5.8544      1.00000
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    280      -5.5885      1.00000
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    300      -5.0977      1.00000
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    483       8.3660      0.00000
    484       8.3854      0.00000
    485       8.4282      0.00000
    486       8.4769      0.00000
    487       8.4979      0.00000
    488       8.5193      0.00000
    489       8.5672      0.00000
    490       8.5799      0.00000
    491       8.6043      0.00000
    492       8.6707      0.00000
    493       8.6881      0.00000
    494       8.7102      0.00000
    495       8.7183      0.00000
    496       8.7627      0.00000
    497       8.7880      0.00000
    498       8.8566      0.00000
    499       8.9059      0.00000
    500       8.9328      0.00000
    501       8.9686      0.00000
    502       8.9895      0.00000
    503       9.0132      0.00000
    504       9.0427      0.00000
    505       9.0705      0.00000
    506       9.0948      0.00000
    507       9.1249      0.00000
    508       9.1321      0.00000
    509       9.2168      0.00000
    510       9.2518      0.00000
    511       9.2640      0.00000
    512       9.3072      0.00000
    513       9.3347      0.00000
    514       9.4100      0.00000
    515       9.4295      0.00000
    516       9.4643      0.00000
    517       9.5181      0.00000
    518       9.5538      0.00000
    519       9.5858      0.00000
    520       9.5969      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.999  15.976 -16.270  -0.025  -0.016   0.014  -0.023  -0.015
 15.976   3.731  -6.563   0.009   0.007  -0.005   0.009   0.008
-16.270  -6.563  15.490  -0.013  -0.010   0.006  -0.005  -0.001
 -0.025   0.009  -0.013 -72.966   0.006  -0.009 -63.622   0.005
 -0.016   0.007  -0.010   0.006 -72.989  -0.029   0.005 -63.641
  0.014  -0.005   0.006  -0.009  -0.029 -73.014  -0.007  -0.024
 -0.023   0.009  -0.005 -63.622   0.005  -0.007 -55.529   0.004
 -0.015   0.008  -0.001   0.005 -63.641  -0.024   0.004 -55.545
  0.012  -0.004   0.005  -0.007  -0.024 -63.663  -0.005  -0.020
 -0.040  -0.010   0.040   8.765   0.001  -0.008   5.166  -0.004
 -0.036  -0.011   0.050   0.001   8.750  -0.016  -0.004   5.156
  0.015   0.003  -0.004  -0.008  -0.016   8.741  -0.003  -0.011
 -0.011   0.003  -0.033   0.010  -0.001  -0.026   0.007  -0.002
  0.009   0.000   0.030  -0.021  -0.027  -0.001  -0.016  -0.022
  0.001   0.001  -0.008   0.015  -0.025  -0.007   0.012  -0.022
 -0.032   0.006  -0.028  -0.001   0.012  -0.020  -0.002   0.010
 -0.027   0.005  -0.019   0.026   0.000   0.014   0.022  -0.000
 -0.003  -0.009   0.045  -0.018  -0.006   0.027  -0.014  -0.004
  0.009   0.008  -0.049   0.028   0.027  -0.006   0.025   0.025
 -0.003  -0.002   0.010  -0.014   0.018   0.006  -0.013   0.020
  0.020  -0.009   0.034  -0.006  -0.013   0.022  -0.004  -0.011
  0.018  -0.007   0.021  -0.024  -0.003  -0.005  -0.023  -0.002
  0.009   0.020  -0.010   0.024   0.012  -0.030   0.024   0.012
 -0.020  -0.024   0.013  -0.036  -0.029   0.012  -0.034  -0.027
  0.003   0.004  -0.001   0.015  -0.017  -0.005   0.013  -0.015
 -0.011   0.015  -0.011   0.012   0.014  -0.028   0.012   0.013
 -0.011   0.011  -0.008   0.025   0.004  -0.003   0.022   0.004
  0.001   0.000  -0.003  -0.003  -0.000  -0.002  -0.002  -0.000
 -0.006  -0.000   0.020   0.002   0.001   0.001   0.002   0.002
  0.001  -0.000  -0.003  -0.001   0.004   0.001  -0.000   0.002
 -0.004  -0.000   0.014   0.001   0.002   0.000   0.001   0.002
 -0.001  -0.000   0.003   0.001  -0.003   0.000   0.001  -0.002
 -0.002   0.000   0.007  -0.001  -0.002  -0.004   0.000  -0.001
  0.006   0.001  -0.017  -0.002  -0.002  -0.001  -0.003  -0.002
 -0.002  -0.002   0.000   0.017   0.002   0.012   0.015   0.001
  0.008   0.009   0.000  -0.012  -0.010   0.006  -0.009  -0.007
  0.000  -0.001  -0.001   0.007  -0.013  -0.006   0.006  -0.013
  0.006   0.007  -0.001  -0.010  -0.011  -0.000  -0.007  -0.009
  0.001   0.001  -0.000  -0.006   0.016  -0.000  -0.006   0.015
  0.002   0.003   0.001  -0.002   0.006   0.024   0.001   0.006
 -0.009  -0.009   0.001   0.011   0.015   0.003   0.007   0.012
 pseudopotential strength for first ion, spin component:           2
-79.961  15.949 -16.278  -0.013  -0.007   0.006  -0.010  -0.006
 15.949   3.756  -6.486   0.001   0.002   0.001   0.001   0.002
-16.278  -6.486  15.924   0.021   0.018  -0.012   0.014   0.012
 -0.013   0.001   0.021 -72.927  -0.011   0.011 -63.588  -0.002
 -0.007   0.002   0.018  -0.011 -72.926  -0.002  -0.002 -63.594
  0.006   0.001  -0.012   0.011  -0.002 -72.939   0.003  -0.007
 -0.010   0.001   0.014 -63.588  -0.002   0.003 -55.496   0.003
 -0.006   0.002   0.012  -0.002 -63.594  -0.007   0.003 -55.505
  0.005   0.001  -0.007   0.003  -0.007 -63.606  -0.002  -0.009
  0.001   0.005  -0.024   8.702  -0.072   0.067   5.112  -0.078
 -0.004  -0.000  -0.013  -0.072   8.760   0.047  -0.078   5.176
 -0.008  -0.006   0.021   0.067   0.047   8.765   0.072   0.051
  0.008  -0.035   0.039   0.002  -0.007  -0.021   0.002  -0.006
 -0.007   0.037  -0.042  -0.011  -0.020  -0.007  -0.010  -0.020
  0.003  -0.008   0.009   0.014  -0.026  -0.007   0.013  -0.025
 -0.005  -0.025   0.030  -0.007   0.007  -0.016  -0.006   0.007
 -0.009  -0.017   0.021   0.023  -0.002   0.017   0.022  -0.002
 -0.057   0.017   0.071  -0.001   0.003   0.014  -0.001   0.002
  0.060  -0.018  -0.077   0.008   0.011   0.003   0.008   0.010
 -0.014   0.004   0.017  -0.009   0.017   0.003  -0.007   0.014
 -0.033   0.011   0.049   0.003  -0.002   0.012   0.002  -0.001
 -0.018   0.008   0.032  -0.012   0.002  -0.006  -0.011   0.001
  0.102   0.043  -0.022  -0.013  -0.003   0.014  -0.013  -0.002
 -0.110  -0.047   0.025   0.014   0.017  -0.003   0.014   0.019
  0.024   0.010  -0.005  -0.007   0.008   0.006  -0.008   0.010
  0.069   0.032  -0.016  -0.003  -0.013   0.008  -0.002  -0.014
  0.045   0.022  -0.012  -0.016  -0.003  -0.011  -0.018  -0.003
  0.001   0.000  -0.003  -0.009   0.001  -0.015  -0.007   0.001
 -0.003  -0.002  -0.000  -0.026  -0.023   0.023  -0.019  -0.017
 -0.000   0.000   0.002  -0.003   0.018   0.002  -0.003   0.013
 -0.002  -0.002  -0.000  -0.021  -0.011   0.014  -0.015  -0.008
 -0.000  -0.000  -0.000   0.002  -0.014   0.001   0.001  -0.011
 -0.000  -0.001  -0.003  -0.021  -0.012  -0.005  -0.015  -0.009
  0.003   0.002  -0.002   0.027   0.009  -0.016   0.020   0.006
 -0.002  -0.001  -0.002   0.012  -0.003   0.010   0.015  -0.002
  0.007  -0.000   0.004   0.057   0.040  -0.038   0.060   0.045
  0.000   0.001  -0.000  -0.000  -0.016   0.003   0.002  -0.024
  0.005  -0.000   0.003   0.038   0.022  -0.027   0.042   0.023
  0.001  -0.000   0.000   0.003   0.019  -0.007   0.001   0.024
  0.001  -0.002   0.001   0.031   0.023  -0.003   0.037   0.025
 -0.007  -0.001  -0.004  -0.047  -0.024   0.033  -0.053  -0.023
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.006   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
  0.006   1.079  -0.001   0.115   0.148   0.001  -0.123  -0.159  -0.001   0.004   0.005  -0.001   0.153  -0.175   0.034   0.117
  0.005  -0.001   0.000  -0.002  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.115  -0.002   2.274   0.210  -0.179  -0.310  -0.224   0.191   0.009   0.005  -0.004  -0.053   0.070  -0.009  -0.047
 -0.000   0.148  -0.001   0.210   2.153  -0.130  -0.223  -0.183   0.138   0.005   0.006  -0.003  -0.050   0.016  -0.015  -0.001
 -0.000   0.001   0.001  -0.179  -0.130   2.107   0.191   0.138  -0.133  -0.004  -0.003   0.005   0.028  -0.055  -0.014   0.045
  0.000  -0.123   0.001  -0.310  -0.223   0.191   0.354   0.237  -0.203  -0.009  -0.006   0.005   0.058  -0.076   0.010   0.052
  0.001  -0.159   0.001  -0.224  -0.183   0.138   0.237   0.219  -0.147  -0.006  -0.006   0.004   0.055  -0.017   0.017   0.001
  0.000  -0.001  -0.001   0.191   0.138  -0.133  -0.203  -0.147   0.166   0.005   0.004  -0.004  -0.030   0.060   0.015  -0.048
 -0.000   0.004  -0.000   0.009   0.005  -0.004  -0.009  -0.006   0.005   0.000   0.000  -0.000  -0.002   0.002   0.000  -0.002
 -0.000   0.005  -0.000   0.005   0.006  -0.003  -0.006  -0.006   0.004   0.000   0.000  -0.000  -0.002  -0.000  -0.001   0.000
  0.000  -0.001   0.000  -0.004  -0.003   0.005   0.005   0.004  -0.004  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001
  0.000   0.153  -0.000  -0.053  -0.050   0.028   0.058   0.055  -0.030  -0.002  -0.002   0.000   1.976   0.031  -0.005  -0.023
 -0.000  -0.175   0.000   0.070   0.016  -0.055  -0.076  -0.017   0.060   0.002  -0.000  -0.002   0.031   1.970   0.007   0.023
  0.000   0.034   0.000  -0.009  -0.015  -0.014   0.010   0.017   0.015   0.000  -0.001  -0.001  -0.005   0.007   2.001  -0.007
  0.000   0.117  -0.000  -0.047  -0.001   0.045   0.052   0.001  -0.048  -0.002   0.000   0.001  -0.023   0.023  -0.007   1.986
  0.000   0.083  -0.000   0.005  -0.007   0.075  -0.006   0.008  -0.082   0.001  -0.000   0.003  -0.016   0.018   0.000  -0.015
  0.000  -0.008  -0.000   0.022   0.014  -0.016  -0.024  -0.015   0.017   0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.000
 -0.001   0.009   0.000  -0.021  -0.016   0.014   0.022   0.017  -0.015  -0.001  -0.000   0.000   0.000  -0.009  -0.001  -0.000
  0.000  -0.002  -0.000   0.007   0.002  -0.004  -0.007  -0.002   0.005   0.000   0.000  -0.000  -0.000  -0.001  -0.009   0.001
  0.000  -0.004  -0.000   0.014   0.012  -0.010  -0.015  -0.013   0.011   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.008
  0.000  -0.001  -0.000   0.010   0.005  -0.004  -0.011  -0.005   0.004   0.000   0.000  -0.000   0.000  -0.000  -0.002   0.002
  0.000  -0.001  -0.000   0.003   0.002  -0.003  -0.003  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.001   0.000  -0.003  -0.003   0.002   0.003   0.002  -0.002  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.001  -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  -0.001  -0.000   0.002   0.002  -0.002  -0.002  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.002   0.001  -0.000  -0.002  -0.001   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.002   0.005   0.002   0.002  -0.003  -0.000  -0.000   0.000  -0.004   0.000  -0.000   0.001
  0.001  -0.001  -0.000   0.013   0.012  -0.011  -0.011  -0.009   0.008   0.000   0.000  -0.000   0.001  -0.001   0.000   0.003
 -0.000   0.000   0.000   0.000  -0.006   0.000   0.001   0.003  -0.001  -0.000  -0.000   0.000   0.000   0.002   0.003   0.001
  0.001  -0.000  -0.000   0.011   0.006  -0.006  -0.008  -0.006   0.005   0.000   0.000  -0.000  -0.001  -0.003   0.003   0.002
  0.000   0.000  -0.000  -0.000   0.003  -0.000  -0.000  -0.002   0.000   0.000   0.000  -0.000  -0.001   0.001  -0.003   0.003
  0.000  -0.000  -0.000   0.008   0.004  -0.001  -0.005  -0.003   0.002   0.000   0.000  -0.000  -0.000  -0.004  -0.000  -0.003
 -0.001  -0.000   0.000  -0.013  -0.006   0.007   0.010   0.006  -0.005  -0.000  -0.000   0.000  -0.004  -0.001   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  -0.000   0.001   0.002  -0.002  -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  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001  -0.001   0.000
  0.000  -0.000  -0.000   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000
  0.000  -0.000  -0.000  -0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.002  -0.000   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.000
  0.000   0.754  -0.001   0.276   0.247  -0.127  -0.301  -0.269   0.138   0.008   0.007  -0.004  -0.159   0.160  -0.037  -0.122
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.001  -0.001   0.000   0.001
  0.000   0.276  -0.000   0.094   0.080  -0.042  -0.108  -0.092   0.051   0.002   0.002  -0.001  -0.056   0.072  -0.032  -0.025
  0.000   0.247  -0.000   0.080   0.078  -0.036  -0.092  -0.086   0.043   0.002   0.002  -0.001  -0.030   0.070   0.032  -0.040
 -0.000  -0.127   0.000  -0.042  -0.036   0.026   0.051   0.043  -0.029  -0.001  -0.001   0.001   0.061  -0.016   0.015   0.054
 -0.000  -0.301   0.001  -0.108  -0.092   0.051   0.124   0.106  -0.061  -0.004  -0.003   0.002   0.061  -0.079   0.035   0.028
 -0.000  -0.269   0.001  -0.092  -0.086   0.043   0.106   0.094  -0.052  -0.003  -0.003   0.001   0.033  -0.076  -0.035   0.044
  0.000   0.138  -0.000   0.051   0.043  -0.029  -0.061  -0.052   0.031   0.002   0.002  -0.001  -0.067   0.017  -0.017  -0.059
  0.000   0.008  -0.000   0.002   0.002  -0.001  -0.004  -0.003   0.002   0.000   0.000  -0.000  -0.002   0.003  -0.001  -0.001
  0.000   0.007  -0.000   0.002   0.002  -0.001  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.001   0.003   0.001  -0.002
 -0.000  -0.004   0.000  -0.001  -0.001   0.001   0.002   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001   0.001   0.002
 -0.001  -0.159   0.001  -0.056  -0.030   0.061   0.061   0.033  -0.067  -0.002  -0.001   0.002   0.022  -0.029   0.006   0.020
  0.000   0.160  -0.001   0.072   0.070  -0.016  -0.079  -0.076   0.017   0.003   0.003  -0.001  -0.029   0.024  -0.007  -0.022
 -0.000  -0.037   0.000  -0.032   0.032   0.015   0.035  -0.035  -0.017  -0.001   0.001   0.001   0.006  -0.007  -0.004   0.005
 -0.000  -0.122   0.001  -0.025  -0.040   0.054   0.028   0.044  -0.059  -0.001  -0.002   0.002   0.020  -0.022   0.005   0.011
 -0.000  -0.085   0.001  -0.055  -0.015  -0.007   0.060   0.016   0.008  -0.002  -0.001  -0.000   0.015  -0.016   0.003   0.012
 -0.001   0.011  -0.000   0.004   0.003  -0.002  -0.004  -0.003   0.002   0.000   0.000  -0.000   0.005   0.002   0.002  -0.000
  0.001  -0.009   0.000  -0.003  -0.003   0.001   0.003   0.003  -0.001  -0.000  -0.000   0.000   0.002   0.006   0.002   0.001
 -0.000   0.003  -0.000   0.001   0.000  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.002   0.002   0.008  -0.002
 -0.000   0.008  -0.000   0.002   0.003  -0.002  -0.003  -0.003   0.002   0.000   0.000  -0.000  -0.000   0.001  -0.002   0.005
 -0.000   0.005  -0.000   0.002   0.001  -0.000  -0.002  -0.002   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.001  -0.003
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.001  -0.001
 -0.000  -0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.001   0.000   0.000
  0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.000  -0.001   0.000  -0.002  -0.000  -0.003   0.001   0.000  -0.000  -0.000  -0.000  -0.000   0.002  -0.000   0.000   0.000
  0.001   0.004  -0.000  -0.000  -0.001   0.002  -0.002  -0.002   0.001   0.000   0.000  -0.000  -0.005   0.003  -0.000  -0.004
 -0.000  -0.001   0.000  -0.002   0.003   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.004  -0.004   0.000
  0.000   0.003  -0.000  -0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.003  -0.004  -0.002
  0.000   0.000   0.000   0.001  -0.003  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.001   0.000   0.002  -0.004
  0.000   0.001  -0.000  -0.002  -0.001  -0.003  -0.001  -0.001   0.001   0.000   0.000  -0.000  -0.001   0.004  -0.000   0.001
 -0.001  -0.004   0.000   0.002  -0.001  -0.001   0.002   0.002  -0.001  -0.000  -0.000   0.000   0.005  -0.001   0.001   0.001
  0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -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  -0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   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


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2654: real time      0.2660
    STRESS:  cpu time      2.8283: real time      2.8350
    FORCOR:  cpu time      0.4263: real time      0.4273
    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   984.27877   984.27877   984.27877
  Ewald    -274.30344 -2088.12813 -3196.07777  -600.92255   624.04736  -722.94952
  Hartree 22743.32678 21089.74451 20169.07896  -494.04784   614.83432  -676.84940
  E(xc)   -4580.68425 -4580.08973 -4579.66690    -0.13766    -0.04760    -0.23067
  Local  -37841.01774-34380.01904-32351.08279  1090.12872 -1232.67317  1397.17054
  n-local   436.11905   423.45265   417.94455     0.27011    -2.64662     1.67775
  augment  3757.06324  3758.67391  3759.67728     0.93444    -1.63052    -0.06337
  Kinetic 14775.61610 14792.43542 14796.00751     3.78835    -1.86342     1.34842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.39851     0.34836     0.15960     0.01355     0.02035     0.10374
  in kB       0.27454     0.23999     0.10996     0.00934     0.01402     0.07147
  external pressure =        0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2325.60
      direct lattice vectors                 reciprocal lattice vectors
    13.604698584  0.046356092  0.053642628     0.073360983  0.041885942  0.000079644
    -6.761419547 11.842493675 -0.120754034    -0.000290127  0.084283637  0.000746174
     0.057073742 -0.127357188 14.407745382    -0.000275568  0.000550448  0.069413069

  length of vectors
    13.604883313 13.637302969 14.408421296     0.084476460  0.084287439  0.069415799


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.771E+03 0.740E+03 -.971E+02   0.773E+03 -.746E+03 0.907E+02   -.168E+01 0.605E+01 0.635E+01
   0.304E+03 -.107E+03 0.203E+03   -.296E+03 0.107E+03 -.200E+03   -.768E+01 0.963E-01 -.254E+01
   -.325E+03 0.864E+02 -.271E+03   0.317E+03 -.862E+02 0.268E+03   0.772E+01 -.239E+00 0.272E+01
   -.453E+02 -.253E+03 0.320E+03   0.439E+02 0.255E+03 -.320E+03   0.134E+01 -.217E+01 -.521E+00
   0.199E+03 0.243E+03 -.112E+03   -.198E+03 -.245E+03 0.110E+03   -.145E+01 0.207E+01 0.192E+01
   -.482E+02 -.269E+03 -.251E+03   0.472E+02 0.269E+03 0.251E+03   0.105E+01 -.534E+00 -.248E+00
   0.367E+03 0.118E+03 -.248E+03   -.374E+03 -.116E+03 0.249E+03   0.698E+01 -.161E+01 -.470E+00
   0.395E+02 0.281E+03 0.233E+03   -.387E+02 -.281E+03 -.233E+03   -.826E+00 0.630E+00 0.317E+00
   -.326E+03 -.113E+03 0.169E+03   0.333E+03 0.111E+03 -.168E+03   -.684E+01 0.192E+01 -.621E+00
   -.225E+03 -.984E+02 0.126E+03   0.228E+03 0.101E+03 -.131E+03   -.325E+01 -.221E+01 0.561E+01
   -.600E+02 0.107E+03 0.138E+03   0.585E+02 -.107E+03 -.128E+03   0.150E+01 -.506E+00 -.969E+01
   0.904E+02 -.261E+03 -.296E+03   -.878E+02 0.262E+03 0.289E+03   -.260E+01 -.852E+00 0.742E+01
   0.222E+03 0.802E+02 -.180E+03   -.226E+03 -.825E+02 0.186E+03   0.328E+01 0.232E+01 -.579E+01
   0.370E+01 0.238E+03 0.222E+03   -.731E+01 -.238E+03 -.221E+03   0.362E+01 -.523E+00 -.369E+00
   -.245E+03 -.189E+03 0.179E+03   0.237E+03 0.184E+03 -.177E+03   0.702E+01 0.553E+01 -.174E+01
   0.242E+02 0.347E+03 0.121E+03   -.160E+02 -.347E+03 -.125E+03   -.819E+01 0.700E-01 0.390E+01
   -.922E+02 0.758E+02 -.116E+03   0.947E+02 -.830E+02 0.124E+03   -.255E+01 0.714E+01 -.732E+01
   -.288E+03 0.122E+03 -.200E+03   0.288E+03 -.123E+03 0.189E+03   0.195E+00 0.169E+01 0.106E+02
   0.287E+03 -.112E+03 0.247E+03   -.286E+03 0.113E+03 -.237E+03   -.687E+00 -.157E+01 -.105E+02
   0.203E+03 -.280E+02 0.952E+02   -.206E+03 0.346E+02 -.102E+03   0.340E+01 -.661E+01 0.706E+01
   0.859E+01 -.359E+03 -.128E+03   -.169E+02 0.360E+03 0.133E+03   0.830E+01 -.103E+01 -.451E+01
   0.164E+03 0.182E+03 -.194E+03   -.157E+03 -.176E+03 0.192E+03   -.667E+01 -.551E+01 0.200E+01
   -.701E+02 -.239E+03 -.104E+03   0.735E+02 0.238E+03 0.104E+03   -.342E+01 0.758E+00 0.632E+00
   0.121E+03 0.402E+02 -.564E+02   -.121E+03 -.365E+02 0.555E+02   -.807E+00 -.390E+01 0.916E+00
   0.938E+02 0.657E+02 -.828E+02   -.910E+02 -.706E+02 0.808E+02   -.293E+01 0.509E+01 0.211E+01
   -.520E+02 -.134E+03 0.567E+01   0.562E+02 0.134E+03 -.967E+01   -.443E+01 -.575E+00 0.418E+01
   0.828E+02 -.773E+02 0.118E+03   -.829E+02 0.777E+02 -.116E+03   0.138E+00 -.448E+00 -.180E+01
   0.935E+02 -.708E+02 0.567E+02   -.935E+02 0.698E+02 -.629E+02   0.666E-01 0.111E+01 0.645E+01
   0.227E+02 0.138E+02 -.884E+02   -.245E+02 -.129E+02 0.941E+02   0.186E+01 -.893E+00 -.590E+01
   -.119E+03 0.765E+02 -.789E+02   0.119E+03 -.770E+02 0.774E+02   0.596E-01 0.463E+00 0.159E+01
   -.578E+02 0.743E+02 -.141E+03   0.608E+02 -.707E+02 0.139E+03   -.307E+01 -.375E+01 0.241E+01
   0.949E+02 0.137E+03 0.979E+02   -.990E+02 -.137E+03 -.942E+02   0.431E+01 0.876E+00 -.389E+01
   -.811E+02 -.601E+02 0.115E+03   0.782E+02 0.650E+02 -.114E+03   0.303E+01 -.515E+01 -.200E+01
   -.362E+02 0.114E+03 0.771E+02   0.362E+02 -.111E+03 -.803E+02   -.262E-01 -.317E+01 0.325E+01
   -.134E+03 -.377E+02 0.513E+02   0.134E+03 0.338E+02 -.504E+02   0.716E+00 0.398E+01 -.966E+00
   0.597E+02 -.953E+02 0.118E+03   -.628E+02 0.921E+02 -.116E+03   0.328E+01 0.339E+01 -.242E+01
   0.767E+01 -.142E+03 -.121E+03   -.706E+01 0.139E+03 0.124E+03   -.628E+00 0.298E+01 -.330E+01
   -.179E+03 0.248E+02 -.236E+03   0.193E+03 -.588E+02 0.242E+03   -.140E+02 0.341E+02 -.666E+01
   -.205E+03 0.221E+03 -.116E+03   0.223E+03 -.236E+03 0.114E+03   -.181E+02 0.158E+02 0.229E+01
   0.100E+03 -.146E+03 -.238E+03   -.791E+02 0.160E+03 0.257E+03   -.212E+02 -.142E+02 -.192E+02
   -.889E+02 -.137E+03 0.279E+03   0.114E+03 0.132E+03 -.294E+03   -.254E+02 0.535E+01 0.154E+02
   0.264E+03 0.716E+02 0.328E+03   -.269E+03 -.600E+02 -.353E+03   0.564E+01 -.117E+02 0.249E+02
   0.164E+02 -.105E+03 -.262E+03   0.981E+01 0.116E+03 0.280E+03   -.263E+02 -.116E+02 -.180E+02
   -.141E+03 -.177E+03 0.277E+03   0.167E+03 0.165E+03 -.291E+03   -.263E+02 0.118E+02 0.141E+02
   0.289E+02 -.618E+02 -.176E+03   -.373E+02 0.669E+02 0.179E+03   0.846E+01 -.504E+01 -.311E+01
   0.162E+03 -.535E+02 0.201E+03   -.176E+03 0.878E+02 -.207E+03   0.140E+02 -.345E+02 0.656E+01
   0.196E+03 -.218E+03 0.122E+03   -.214E+03 0.234E+03 -.121E+03   0.182E+02 -.160E+02 -.147E+01
   -.188E+03 -.465E+02 -.181E+03   0.194E+03 0.349E+02 0.206E+03   -.566E+01 0.117E+02 -.251E+02
   -.569E+02 -.916E+02 0.244E+03   0.761E+02 0.741E+02 -.267E+03   -.193E+02 0.176E+02 0.222E+02
   0.998E+02 0.541E+02 -.271E+03   -.116E+03 -.342E+02 0.296E+03   0.160E+02 -.199E+02 -.245E+02
   -.969E+01 0.122E+03 0.305E+03   -.169E+02 -.134E+03 -.324E+03   0.267E+02 0.112E+02 0.185E+02
   0.486E+02 0.151E+03 -.227E+03   -.739E+02 -.146E+03 0.243E+03   0.254E+02 -.540E+01 -.165E+02
   -.251E+02 0.446E+02 0.136E+03   0.337E+02 -.489E+02 -.139E+03   -.857E+01 0.429E+01 0.287E+01
   0.150E+03 0.121E+03 -.305E+03   -.178E+03 -.109E+03 0.318E+03   0.276E+02 -.124E+02 -.127E+02
   -.885E+02 0.150E+03 0.212E+03   0.676E+02 -.164E+03 -.230E+03   0.209E+02 0.143E+02 0.182E+02
   -.161E+03 -.205E+03 0.127E+02   0.148E+03 0.224E+03 0.758E+00   0.128E+02 -.189E+02 -.135E+02
   -.956E+02 -.117E+03 -.199E+03   0.939E+02 0.117E+03 0.213E+03   0.164E+01 -.122E+00 -.134E+02
   0.386E+03 -.743E+02 0.171E+03   -.414E+03 0.604E+02 -.174E+03   0.281E+02 0.139E+02 0.270E+01
   -.111E+03 0.323E+03 0.256E+02   0.134E+03 -.335E+03 -.123E+02   -.233E+02 0.116E+02 -.134E+02
   -.299E+03 -.334E+03 0.170E+03   0.308E+03 0.364E+03 -.165E+03   -.909E+01 -.298E+02 -.525E+01
   0.373E+03 -.141E+02 0.400E+02   -.401E+03 -.446E+01 -.284E+02   0.280E+02 0.186E+02 -.117E+02
   -.916E+02 0.447E+02 0.639E+01   0.124E+03 -.503E+02 -.704E+01   -.330E+02 0.559E+01 0.652E+00
   0.453E+03 0.547E+02 -.135E+03   -.475E+03 -.589E+02 0.143E+03   0.220E+02 0.428E+01 -.786E+01
   -.161E+02 0.361E+03 -.170E+03   0.331E+02 -.376E+03 0.196E+03   -.171E+02 0.154E+02 -.264E+02
   0.593E+02 -.332E+03 0.382E+02   -.821E+02 0.343E+03 -.524E+02   0.229E+02 -.116E+02 0.143E+02
   -.400E+03 -.132E+02 0.109E+03   0.422E+03 0.164E+02 -.118E+03   -.221E+02 -.322E+01 0.855E+01
   0.253E+03 -.278E+03 -.181E+03   -.291E+03 0.288E+03 0.184E+03   0.376E+02 -.100E+02 -.352E+01
   0.290E+02 -.383E+03 0.156E+03   -.467E+02 0.399E+03 -.182E+03   0.178E+02 -.163E+02 0.258E+02
   -.402E+03 0.737E+02 -.192E+03   0.429E+03 -.595E+02 0.195E+03   -.274E+02 -.142E+02 -.319E+01
   -.366E+03 0.923E+01 -.199E+02   0.394E+03 0.107E+02 0.990E+01   -.279E+02 -.200E+02 0.100E+02
   0.366E+03 0.314E+03 -.365E+02   -.375E+03 -.344E+03 0.307E+02   0.843E+01 0.301E+02 0.578E+01
   0.997E+02 0.186E+03 -.581E+02   -.861E+02 -.205E+03 0.455E+02   -.137E+02 0.192E+02 0.127E+02
   0.906E+02 0.126E+03 0.174E+03   -.892E+02 -.127E+03 -.187E+03   -.141E+01 0.670E+00 0.129E+02
   0.946E+02 -.322E+03 -.262E+03   -.742E+02 0.343E+03 0.274E+03   -.205E+02 -.217E+02 -.116E+02
   -.781E+02 -.287E+03 -.402E+03   0.833E+02 0.299E+03 0.423E+03   -.521E+01 -.119E+02 -.217E+02
   0.190E+03 0.167E+03 -.290E+03   -.216E+03 -.154E+03 0.310E+03   0.263E+02 -.134E+02 -.207E+02
   0.108E+02 0.186E+03 0.342E+03   -.359E+02 -.193E+03 -.366E+03   0.252E+02 0.740E+01 0.246E+02
   0.285E+02 -.228E+03 0.423E+03   -.260E+02 0.225E+03 -.453E+03   -.242E+01 0.240E+01 0.305E+02
   0.860E+01 0.240E+03 -.355E+03   -.111E+02 -.238E+03 0.385E+03   0.250E+01 -.288E+01 -.303E+02
   -.143E+03 0.241E+03 0.169E+03   0.124E+03 -.263E+03 -.181E+03   0.195E+02 0.214E+02 0.125E+02
   0.207E+03 -.419E+02 -.411E+03   -.214E+03 0.504E+02 0.431E+03   0.680E+01 -.848E+01 -.199E+02
   -.184E+03 0.484E+02 0.385E+03   0.190E+03 -.576E+02 -.405E+03   -.597E+01 0.916E+01 0.200E+02
   -.229E+03 -.162E+03 0.279E+03   0.255E+03 0.149E+03 -.300E+03   -.262E+02 0.133E+02 0.216E+02
   -.222E+02 -.206E+03 -.195E+03   0.471E+02 0.214E+03 0.219E+03   -.249E+02 -.835E+01 -.238E+02
   0.833E+02 0.309E+03 0.372E+03   -.883E+02 -.322E+03 -.392E+03   0.505E+01 0.128E+02 0.203E+02
   0.224E+03 -.524E+02 0.304E+03   -.222E+03 0.770E+02 -.321E+03   -.207E+01 -.248E+02 0.163E+02
   -.219E+02 0.704E+01 -.324E+03   0.135E+02 -.290E+02 0.345E+03   0.843E+01 0.220E+02 -.213E+02
   0.159E+03 -.912E+01 0.271E+03   -.152E+03 0.307E+02 -.292E+03   -.685E+01 -.217E+02 0.209E+02
   0.120E+03 0.100E+03 0.367E+03   -.110E+03 -.942E+02 -.389E+03   -.979E+01 -.609E+01 0.220E+02
   -.132E+03 -.115E+03 -.387E+03   0.123E+03 0.109E+03 0.409E+03   0.879E+01 0.609E+01 -.221E+02
   -.247E+03 0.548E+02 -.271E+03   0.245E+03 -.795E+02 0.288E+03   0.178E+01 0.248E+02 -.170E+02
   0.313E+03 -.327E+03 -.142E+03   -.337E+03 0.348E+03 0.134E+03   0.245E+02 -.207E+02 0.829E+01
   0.153E+03 -.419E+03 0.613E+02   -.158E+03 0.440E+03 -.642E+02   0.526E+01 -.205E+02 0.290E+01
   0.123E+03 0.277E+03 -.242E+02   -.126E+03 -.292E+03 0.243E+01   0.244E+01 0.150E+02 0.218E+02
   -.893E+02 -.935E+02 -.119E+03   0.930E+02 0.959E+02 0.114E+03   -.377E+01 -.241E+01 0.559E+01
   0.163E+03 0.207E+03 -.874E+02   -.174E+03 -.210E+03 0.626E+02   0.110E+02 0.279E+01 0.249E+02
   0.325E+03 0.305E+03 0.400E+02   -.342E+03 -.319E+03 -.490E+02   0.168E+02 0.136E+02 0.895E+01
   -.324E+03 0.364E+02 -.109E+03   0.346E+03 -.368E+02 0.857E+02   -.229E+02 0.441E+00 0.229E+02
   -.385E+03 -.430E+02 -.479E+02   0.406E+03 0.497E+02 0.243E+02   -.216E+02 -.673E+01 0.237E+02
   0.105E+03 -.237E+03 -.104E+02   -.114E+03 0.245E+03 -.172E+02   0.845E+01 -.824E+01 0.277E+02
   0.331E+03 0.283E+02 0.741E+02   -.354E+03 -.348E+02 -.503E+02   0.229E+02 0.647E+01 -.239E+02
   -.267E+02 0.247E+03 0.703E+02   0.342E+02 -.254E+03 -.429E+02   -.748E+01 0.732E+01 -.275E+02
   0.243E+03 0.254E+02 0.192E+03   -.250E+03 -.258E+02 -.187E+03   0.662E+01 0.383E+00 -.449E+01
   0.318E+03 -.461E+02 0.710E+02   -.340E+03 0.459E+02 -.475E+02   0.217E+02 0.294E+00 -.236E+02
   -.328E+03 0.319E+03 0.981E+02   0.351E+03 -.341E+03 -.896E+02   -.233E+02 0.213E+02 -.850E+01
   -.170E+03 0.422E+03 -.544E+02   0.177E+03 -.442E+03 0.575E+02   -.634E+01 0.202E+02 -.313E+01
   -.134E+03 -.203E+03 0.111E+03   0.144E+03 0.204E+03 -.863E+02   -.102E+02 -.695E+00 -.246E+02
   -.305E+03 -.326E+03 -.119E+03   0.322E+03 0.339E+03 0.129E+03   -.169E+02 -.137E+02 -.966E+01
   -.153E+03 -.264E+03 0.551E+02   0.156E+03 0.278E+03 -.331E+02   -.351E+01 -.139E+02 -.220E+02
 -----------------------------------------------------------------------------------------------
   -.643E+01 0.333E+01 0.234E+01   -.117E-11 -.119E-11 0.142E-13   0.658E+01 -.363E+01 -.252E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.77324      6.36128     10.31874        -0.009168      0.005823      0.010762
     -1.26718      2.60773     12.81284         0.006568     -0.001073     -0.002099
      8.16371      9.14903      1.50079        -0.015072     -0.008399     -0.002620
      3.00250      7.85016      7.84755        -0.009197     -0.006745     -0.004955
      3.88002      3.94148      6.42809         0.000362      0.010825      0.008344
     -1.20900     10.42298     11.21442         0.002212     -0.000894     -0.000190
      4.94629      9.08064      1.32933        -0.012373     -0.010532      0.006290
      8.12257      1.33041      3.12103        -0.005918      0.002517     -0.004784
      1.95826      2.66353     12.94105         0.009927      0.012557     -0.012884
     -3.64537     11.62256     12.96165         0.001461      0.001899     -0.006854
      5.41534      8.95712     12.69118        -0.009680     -0.007772      0.003592
      1.49303      2.80666      1.57695         0.005752      0.001601     -0.001247
     10.54891      0.12213      1.35374         0.002224      0.001914      0.002753
     -1.49066      5.22215      7.95667         0.013157     -0.000387     -0.005001
      9.63576      3.94231      3.23356        -0.004502      0.004115     -0.006453
      5.09554      1.13046      3.28317        -0.009927     -0.012895     -0.017430
      1.71922      5.12551     11.14052         0.007463      0.012977     -0.000813
      8.40774      1.13479      6.21336         0.002592     -0.000827     -0.004349
     -1.52432     10.66768      8.12617         0.001201      0.002066      0.007971
      5.18285      6.60952      3.12427        -0.004904     -0.004464      0.010636
      1.80015     10.62285     11.03417        -0.000912     -0.000747      0.015809
     -2.72940      7.81761     11.07766         0.002227     -0.002916      0.006277
      8.38389      6.55807      6.36518        -0.011960      0.002285      0.001319
     -1.39315      5.07508     11.13258         0.012595      0.004585      0.007689
      5.31294      1.32171      6.50946         0.003108     -0.001050     -0.010561
      5.29744      6.63569      6.37667        -0.003699      0.001390     -0.018552
     -3.02917      7.90264      8.00964         0.005244      0.009369     -0.004530
      3.64929      3.88251      3.26849         0.016681      0.009150     -0.007861
      3.23258      7.87142     11.00710        -0.009226     -0.011878      0.011218
      9.91028      3.88781      6.32368         0.003755     -0.009395      0.000358
     -4.03803     11.81935      1.70398        -0.022758     -0.009185     -0.009646
      1.58075      5.16182      7.88957         0.014119      0.002534      0.017265
      1.55823     10.46228      7.80981        -0.002958      0.007606     -0.003639
     -5.09746      8.97784     12.90331        -0.003975      0.010199      0.002048
      8.30602      6.67360      3.17709        -0.014269     -0.007230     -0.009482
     10.93198     -0.06015     12.59412         0.015625      0.010411     -0.003135
     11.99759      2.76986      1.40166         0.005991     -0.011996     -0.004115
     11.92127      1.26313      1.52165         0.000595     -0.001152      0.010853
     -1.33959      8.79694     11.05637        -0.000655     -0.004670      0.000109
      0.03614      5.38658     11.54792        -0.005307      0.000004      0.006137
     -1.93866      6.86815      7.64933         0.011168     -0.006479     -0.010144
      2.12274      6.54853      7.40804         0.008144      0.010568     -0.006046
      6.77932      1.51880      6.82610        -0.007320     -0.008266     -0.005834
      5.14617     10.63117     12.21882         0.002217      0.000368     -0.006845
      6.59777      9.21636      1.48852        -0.006112     -0.000597     -0.000635
     -5.02402     10.48440     12.79065        -0.000731      0.007289     -0.004611
      8.24807      2.95930      3.24349        -0.000042      0.001469      0.003540
      4.75571      5.24923      6.85216         0.007321     -0.000955      0.013538
      4.45038      2.70080      2.79941        -0.006492     -0.011588     -0.008019
      2.52061      9.07859     11.53974        -0.000050      0.008984      0.002825
      0.09351     10.27717      7.48135         0.011700      0.001929     -0.005275
      8.82756      4.91976      6.70204        -0.008286      0.005859      0.014535
      0.29916      2.55021     12.81013         0.004815      0.002939      0.000300
      1.73213      1.11701      2.03659        -0.004131     -0.002741      0.009291
      6.87611      6.35565      2.76986         0.006397      0.000438     -0.003912
     10.99639      3.51458      2.24247        -0.004857      0.005407      0.009882
     -2.28238     10.91655     12.28225        -0.002014     -0.001835      0.011948
     -1.85859      3.75273     11.80636         0.000164      0.002884      0.001440
     11.15582      4.12131      7.17721         0.001240     -0.001234      0.004832
      4.44755      7.70910      7.11903        -0.008412      0.004439      0.011648
      4.68270      0.18271      7.27097        -0.000229      0.002426     -0.015627
      4.72518      7.92170     11.37612         0.002392     -0.019538     -0.006452
      4.49536      7.90237      2.31301        -0.003506     -0.001103      0.006429
      3.83643     -0.00365      2.85891        -0.005449     -0.023054      0.007618
     -4.25979      7.66868      7.13431         0.004921      0.003975     -0.005493
      2.41024      3.82211     11.92993         0.004304      0.018092     -0.011032
      2.19462      3.78996      2.87225        -0.011801     -0.000340      0.010680
      9.80448     -0.06091     11.57427        -0.008534      0.007495     -0.010895
      8.75195      8.00703      2.50987         0.005478     -0.005483     -0.000004
      2.19062     11.62783      7.09391         0.001398     -0.006921      0.003268
      2.42770      4.09131      7.15138         0.011305      0.001100      0.000491
     -4.08041      8.23318     12.08510         0.002932     -0.000242     -0.010289
      9.18810      0.81770      2.05067        -0.007288      0.007436     -0.007673
     -0.20433      3.20591      1.65926         0.006686      0.002323      0.002385
      0.27672     10.82455     11.69289         0.009539      0.004109      0.009412
     -2.34418      6.16183     11.56254         0.004668     -0.005761      0.007533
      0.17317      5.03021      7.39702        -0.009904     -0.000955     -0.003917
      2.29292      9.15973      7.26150         0.005590     -0.006999     -0.004227
      4.58109      2.63656      7.02637         0.005195     -0.004438     -0.002123
      7.10755      8.54380     12.60442        -0.002392     -0.001115     -0.002724
      4.31528     10.45623      1.79242        -0.009867      0.004089      0.005079
      2.56916      1.27245     12.49348         0.009447      0.003213     -0.001296
      9.25822      5.59577      2.72526        -0.001522      0.003814     -0.007106
      6.70641      6.78315      6.85464         0.010023      0.001551      0.002454
      6.63561      0.90225      2.66785        -0.013987     -0.003419     -0.013185
     -2.51155      9.29378      7.70219        -0.002355     -0.007498      0.002677
      2.59552      6.59609     11.46743        -0.002881      0.001239      0.011082
      4.27843      5.16827      2.81345        -0.005123     -0.011143     -0.000870
     11.72837      1.25498     12.31961        -0.001480     -0.011148     -0.012412
     -4.82026     10.49619      1.98611        -0.008708      0.008240      0.005742
      9.39763      2.49924      6.64536         0.002091      0.006319     -0.001920
     11.70789      3.03567     14.31957        -0.000017     -0.009115     -0.000041
     -1.48567     11.08175      9.75552         0.008974      0.001216     -0.006260
     -1.46373      4.81920      9.63390         0.001383      0.010230      0.006317
      3.18235      7.90345      9.43151        -0.015736      0.001228     -0.001272
      5.01760      1.22519      5.03816         0.007646      0.001265     -0.012652
      4.72340      8.59177     14.19299        -0.002009      0.002912     -0.013537
     -3.46973     11.79456      0.31100        -0.005162     -0.005809     -0.003085
     10.29896      4.06599      4.86338        -0.003659      0.009867      0.005539
      5.09029      6.78698      4.90228         0.003049     -0.007874      0.020286
     -3.43577      7.72149      9.46411         0.005029     -0.006966     -0.002575
      1.76954      5.01406      9.36396        -0.000165      0.015205      0.001886
      3.65491      3.90437      4.85428         0.014718      0.001662      0.006340
     10.39017     -0.05404     13.99682         0.001760      0.009561      0.009465
     -4.83504      8.70540     -0.01252        -0.000114      0.004266      0.002473
      8.41773      0.70118      4.58946        -0.003262     -0.003492      0.003345
      1.84517     10.50440      9.28665        -0.003824     -0.000191      0.002493
      2.19103      3.16279      0.07011         0.008602      0.000694      0.004500
      8.39670      6.91721      4.67517         0.010726     -0.009422     -0.001515
 -----------------------------------------------------------------------------------
    total drift:                                0.154562     -0.301546     -0.178722


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.72912324 eV

  energy  without entropy=    -1006.72912324  energy(sigma->0) =    -1006.72912324
 
 d Force = 0.1106535E-04[ 0.526E-05, 0.169E-04]  d Energy =-0.5795824E-05 0.169E-04
 d Force =-0.6910534E-02[-0.693E-02,-0.689E-02]  d Ewald  =-0.5957695E-02-0.953E-03


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


    POTLOK:  cpu time      2.2889: real time      2.2944


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


 stress matrix after NEB project (eV)
      0.39851      0.01234      0.10374
      0.01355      0.34836      0.02422
      0.10357      0.02035      0.15960
  FORCES: max atom, RMS     0.026370    0.013109
  FORCE total and by dimension    0.136860    0.023054
  Stress total and by dimension    0.573114    0.398506


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time     49.0168: real time     49.2868
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56650. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7352. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1572.778
                            User time (sec):     1550.884
                          System time (sec):       21.893
                         Elapsed time (sec):     1577.829
  
                   Maximum memory used (kb):      364592.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1841058
                          Major page faults:            0
                 Voluntary context switches:        26211
