 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.11.08  08:05:37
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-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
   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  0.822  0.595  0.013- 100 1.79 105 1.92   5 2.76
   2  0.327  0.437  0.776-  87 1.57 102 1.61  66 1.63  40 1.63   8 3.09
   3  0.663  0.103  0.438-  91 1.56 106 1.62  70 1.64  43 1.64   9 3.07
   4  0.333  0.895  0.560-  86 1.57  93 1.62  61 1.64  51 1.64   6 3.02
   5  0.673  0.537  0.159- 100 1.58  88 1.59  55 1.68  63 1.69   1 2.76   7 3.09
   6  0.113  0.674  0.555-  65 1.58 101 1.60  41 1.60  86 1.67   4 3.02
   7  0.445  0.345  0.233-  67 1.60 103 1.61  49 1.62  88 1.64   5 3.09
   8  0.557  0.659  0.771-  62 1.59  95 1.61  50 1.62  87 1.65   2 3.09
   9  0.883  0.330  0.449-  59 1.59  99 1.61  52 1.61  91 1.67   3 3.07
  10  0.232  0.003  0.897-  82 1.72  57 1.74  98 1.74  46 1.75
  11  0.999  0.231  0.893-  92 1.72  89 1.72  58 1.73  53 1.75
  12  0.772  0.779  0.892-  62 1.68  97 1.75  44 1.75  80 1.76
  13  0.996  0.776  0.109-  90 1.71  69 1.71  45 1.74 105 1.80
  14  0.229  0.233  0.103-  67 1.68  74 1.75 108 1.77  54 1.77
  15  0.772  0.001  0.109-  38 1.74  73 1.74 104 1.74  81 1.74
  16  0.107  0.443  0.559-  59 1.70  41 1.71  77 1.77  94 1.78
  17  0.554  0.659  0.561-  95 1.69  60 1.75  42 1.76  78 1.76
  18  0.888  0.331  0.230-  99 1.69  56 1.74  83 1.75  47 1.77
  19  0.438  0.112  0.235-  49 1.69  64 1.73  85 1.75  96 1.79
  20  0.559  0.893  0.769-  50 1.69  68 1.73  75 1.75 107 1.79
  21  0.116  0.676  0.774- 101 1.67  76 1.73  72 1.75  39 1.76
  22  0.891  0.556  0.443-  65 1.70  52 1.72 109 1.76  84 1.77
  23  0.440  0.340  0.440- 103 1.69  71 1.75  48 1.76  79 1.77
  24  0.003  0.228  0.112-  56 1.52  74 1.52  92 1.53  38 1.54
  25  0.339  0.902  0.776-  75 1.51  39 1.51  57 1.52  93 1.56
  26  0.111  0.446  0.780-  94 1.50  76 1.51  58 1.52  40 1.58
  27  0.442  0.107  0.446-  79 1.49  96 1.51  61 1.55  43 1.56
  28  0.779  0.783  0.113-  81 1.52  97 1.52  45 1.53  63 1.54
  29  0.667  0.567  0.433-  84 1.52  60 1.54  48 1.54
  30  0.230  0.004  0.102-  64 1.52  54 1.53  90 1.53  98 1.54
  31  0.323  0.431  0.561-  77 1.50  71 1.52  42 1.52 102 1.57
  32  0.556  0.894  0.557-  78 1.49 107 1.51  70 1.55  51 1.56
  33  0.656  0.102  0.224-  85 1.51  47 1.51  73 1.51 106 1.57
  34  0.993  0.770  0.892-  72 1.51  80 1.51  46 1.52 105 1.57
  35  0.889  0.555  0.230- 109 1.50  83 1.52  69 1.53  55 1.56
  36  0.773  0.005  0.891-  68 1.52  89 1.52  44 1.53 104 1.53
  37  0.219  0.227  0.887- 108 1.51  82 1.51  53 1.52  66 1.56
  38  0.908  0.107  0.133-  24 1.54  15 1.74
  39  0.248  0.786  0.808-  25 1.51  21 1.76
  40  0.226  0.459  0.812-  26 1.58   2 1.63
  41  0.153  0.583  0.538-   6 1.60  16 1.71
  42  0.415  0.552  0.541-  31 1.52  17 1.76
  43  0.561  0.127  0.468-  27 1.56   3 1.64
  44  0.809  0.919  0.868-  36 1.53  12 1.75
  45  0.902  0.823  0.135-  28 1.53  13 1.74
  46  0.095  0.889  0.893-  34 1.52  10 1.75
  47  0.749  0.221  0.205-  33 1.51  18 1.77
  48  0.579  0.446  0.463-  29 1.54  23 1.76
  49  0.485  0.253  0.233-   7 1.62  19 1.69
  50  0.520  0.754  0.775-   8 1.62  20 1.69
  51  0.437  0.873  0.533-  32 1.56   4 1.64
  52  0.838  0.415  0.468-   9 1.61  22 1.72
  53  0.104  0.201  0.857-  37 1.52  11 1.75
  54  0.188  0.087  0.107-  30 1.53  14 1.77
  55  0.768  0.537  0.231-  35 1.56   5 1.68
  56  0.981  0.313  0.161-  24 1.52  18 1.74
  57  0.320  0.993  0.816-  25 1.52  10 1.74
  58  0.018  0.349  0.835-  26 1.52  11 1.73
  59  0.983  0.346  0.514-   9 1.59  16 1.70
  60  0.643  0.654  0.476-  29 1.54  17 1.75
  61  0.362  0.017  0.517-  27 1.55   4 1.64
  62  0.653  0.681  0.842-   8 1.59  12 1.68
  63  0.701  0.672  0.166-  28 1.54   5 1.69
  64  0.317  0.026  0.175-  30 1.52  19 1.73
  65  0.006  0.653  0.500-   6 1.58  22 1.70
  66  0.310  0.323  0.825-  37 1.56   2 1.63
  67  0.351  0.317  0.157-   7 1.60  14 1.68
  68  0.671  0.983  0.836-  36 1.52  20 1.73
  69  0.967  0.657  0.170-  35 1.53  13 1.71
  70  0.637  0.984  0.487-  32 1.55   3 1.64
  71  0.353  0.346  0.525-  31 1.52  23 1.75
  72  0.015  0.688  0.839-  34 1.51  21 1.75
  73  0.675  0.015  0.175-  33 1.51  15 1.74
  74  0.114  0.241  0.144-  24 1.52  14 1.75
  75  0.454  0.922  0.801-  25 1.51  20 1.75
  76  0.114  0.554  0.807-  26 1.51  21 1.73
  77  0.211  0.409  0.526-  31 1.50  16 1.77
  78  0.557  0.787  0.539-  32 1.49  17 1.76
  79  0.439  0.213  0.464-  27 1.49  23 1.77
  80  0.891  0.771  0.857-  34 1.51  12 1.76
  81  0.751  0.871  0.147-  28 1.52  15 1.74
  82  0.232  0.125  0.869-  37 1.51  10 1.72
  83  0.887  0.452  0.190-  35 1.52  18 1.75
  84  0.785  0.593  0.456-  29 1.52  22 1.77
  85  0.542  0.084  0.199-  33 1.51  19 1.75
  86  0.220  0.799  0.521-   4 1.57   6 1.67
  87  0.445  0.539  0.802-   2 1.57   8 1.65
  88  0.554  0.469  0.210-   5 1.59   7 1.64
  89  0.868  0.122  0.865-  36 1.52  11 1.72
  90  0.132  0.884  0.119-  30 1.53  13 1.71
  91  0.778  0.200  0.472-   3 1.56   9 1.67
  92  0.009  0.252  0.009-  24 1.53  11 1.72
  93  0.335  0.912  0.670-  25 1.56   4 1.62
  94  0.099  0.422  0.680-  26 1.50  16 1.78
  95  0.592  0.647  0.668-   8 1.61  17 1.69
  96  0.409  0.060  0.351-  27 1.51  19 1.79
  97  0.760  0.764  0.011-  28 1.52  12 1.75
  98  0.282  0.009  0.007-  30 1.54  10 1.74
  99  0.914  0.329  0.342-   9 1.61  18 1.69
 100  0.685  0.499  0.060-   5 1.58   1 1.79
 101  0.098  0.689  0.662-   6 1.60  21 1.67
 102  0.312  0.411  0.668-  31 1.57   2 1.61
 103  0.399  0.350  0.333-   7 1.61  23 1.69
 104  0.744  0.999  0.993-  36 1.53  15 1.74
 105  0.968  0.724  0.994-  34 1.57  13 1.80   1 1.92
 106  0.653  0.075  0.330-  33 1.57   3 1.62
 107  0.587  0.939  0.652-  32 1.51  20 1.79
 108  0.243  0.266  0.985-  37 1.51  14 1.77
 109  0.931  0.579  0.327-  35 1.50  22 1.76
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.6918356764
 B/A-ratio  =     0.9992269022
 C/A-ratio  =     1.0670274985
 COS(alpha) =     0.0047475121
 COS(beta)  =     0.0131590933
 COS(gamma) =     0.4952955630
  
  Lattice vectors:
  
 A1 = (   6.8779867420,  11.8385903191,   0.0862660012)
 A2 = (  -6.8726778137,  11.8297092703,   0.0299137681)
 A3 = (   0.0624950865,   0.0795802307,  14.6092147579)


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 :    2377.2143

  direct lattice vectors                    reciprocal lattice vectors
    13.750664556  0.008881049  0.056352233     0.072698696  0.042236955 -0.000541065
    -6.872677814 11.829709270  0.029913768    -0.000052692  0.084503482 -0.000460087
     0.062495087  0.079580231 14.609214758    -0.000280313 -0.000335950  0.068452978

  length of vectors
    13.750782893 13.681250549 14.609565171     0.084079448  0.084504751  0.068454376

  position of ions in fractional coordinates (direct lattice)
     0.821504107  0.595072626  0.013220168
     0.326684983  0.437434910  0.775705651
     0.662808444  0.102524424  0.438050754
     0.333172512  0.894873781  0.560384616
     0.673205082  0.536939707  0.159206725
     0.113455281  0.673545811  0.555279947
     0.444524283  0.344722109  0.232529402
     0.556885633  0.658741777  0.771073240
     0.883237883  0.329622333  0.448667096
     0.232319987  0.002665703  0.896726047
     0.999164312  0.230517296  0.893029560
     0.771847925  0.778862493  0.892036549
     0.996043119  0.776137346  0.109107833
     0.229359243  0.232723097  0.103428836
     0.772115886  0.000904490  0.109162377
     0.107497347  0.442790035  0.558659318
     0.553870902  0.658595299  0.560578095
     0.887641838  0.330984695  0.229777859
     0.437824891  0.112176149  0.235292186
     0.559392899  0.892558744  0.769040037
     0.115696686  0.676351366  0.774001303
     0.890640227  0.556030294  0.443240154
     0.439891649  0.340149639  0.439947074
     0.003174389  0.228472605  0.112060905
     0.339241512  0.901539788  0.776261618
     0.111432797  0.446016131  0.780303507
     0.442023433  0.106817550  0.445893272
     0.778963621  0.782526299  0.113212098
     0.667292420  0.566870470  0.432835854
     0.230375907  0.003554611  0.102335153
     0.323021558  0.431202822  0.561401987
     0.555588640  0.893740713  0.556625547
     0.656234907  0.101886112  0.224471008
     0.993247739  0.769740766  0.892109387
     0.888997930  0.555235313  0.230318090
     0.772758185  0.004781015  0.891113284
     0.219482848  0.226596333  0.887129937
     0.907852340  0.107377525  0.132646798
     0.248320043  0.785699102  0.808418522
     0.226487713  0.458990176  0.812359544
     0.152901824  0.582758140  0.538474928
     0.414752968  0.552195887  0.540683912
     0.561306618  0.126777776  0.467875420
     0.808831328  0.918807461  0.867912381
     0.902300240  0.822551626  0.134823347
     0.094877524  0.888555795  0.892910891
     0.749440292  0.221265470  0.205212529
     0.579101494  0.445965621  0.462827400
     0.485243506  0.252517312  0.232639152
     0.520359557  0.753992032  0.774958205
     0.436767060  0.873490063  0.532710076
     0.837913492  0.415433665  0.468132350
     0.103500241  0.201318569  0.856737961
     0.187951316  0.087276746  0.107313570
     0.767714820  0.537260349  0.231226541
     0.981347117  0.313403085  0.160778336
     0.320187038  0.993051672  0.815796178
     0.018417888  0.349456309  0.835155604
     0.982733479  0.346428113  0.513516894
     0.642623528  0.654244973  0.476287224
     0.361719927  0.016930760  0.516604428
     0.653141913  0.680845494  0.841707884
     0.701258967  0.671596708  0.165526895
     0.317416892  0.025861968  0.174555176
     0.005906856  0.652580022  0.500403215
     0.309627573  0.322515509  0.824879335
     0.350776289  0.316920936  0.157128657
     0.670649972  0.983278173  0.836271439
     0.967242362  0.657210577  0.170286350
     0.637254332  0.983938615  0.487279315
     0.352800055  0.345836322  0.524859979
     0.014696946  0.687964293  0.839028147
     0.674809562  0.015440425  0.175326738
     0.113626656  0.240605178  0.143840563
     0.453888346  0.921966608  0.801282357
     0.113885727  0.553661882  0.807233076
     0.211485394  0.409328646  0.526166597
     0.557351153  0.787104253  0.538989095
     0.439339773  0.212917061  0.463905094
     0.890633282  0.770736427  0.857052678
     0.751369340  0.870615618  0.146566459
     0.232313268  0.125002412  0.869028536
     0.887493037  0.452164334  0.190498961
     0.785265426  0.593482504  0.456495980
     0.542365816  0.083927245  0.198898157
     0.220225349  0.798709316  0.520740062
     0.445029823  0.538642281  0.802061750
     0.554457189  0.468505447  0.210113064
     0.867961541  0.121999694  0.864923965
     0.131877425  0.883802756  0.118596237
     0.777676223  0.199995504  0.472493167
     0.008886717  0.251827716  0.009196033
     0.334789877  0.912036109  0.670048918
     0.099247459  0.422200430  0.679630522
     0.591540007  0.646645584  0.668329938
     0.408807646  0.060370198  0.350675172
     0.759517482  0.764042763  0.011101158
     0.281512806  0.009207334  0.007091408
     0.913504720  0.329181605  0.342300503
     0.684686682  0.499109998  0.059768182
     0.098061785  0.689095128  0.662222354
     0.311629498  0.411402193  0.667505429
     0.398816651  0.349920843  0.333187304
     0.744137764  0.998683252  0.993339509
     0.968327491  0.724041411  0.993730137
     0.653294030  0.075244654  0.329666447
     0.586880634  0.939035330  0.652344912
     0.242684234  0.265963386  0.985042965
     0.931119202  0.579003778  0.326776587

  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)
     0.072698696  0.042236955 -0.000541065     1.000000000 -0.000000000 -0.000000000
    -0.000052692  0.084503482 -0.000460087    -0.000000000  1.000000000 -0.000000000
    -0.000280313 -0.000335950  0.068452978    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084079448  0.084504751  0.068454376

  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 =   2778   max aug-charges    IRDMAX=  10049
   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  10.16, 10.21, 10.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.31, 20.41, 20.48 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  output of label_atoms.sh on [CONTCAR_SAP

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.46 27.32 29.18*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  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.432E-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.               =      21.81       147.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.124787  2.125539 17.213345  1.265145
  Thomas-Fermi vector in A             =   2.261460
 
 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 :     2377.21
      direct lattice vectors                 reciprocal lattice vectors
    13.750664556  0.008881049  0.056352233     0.072698696  0.042236955 -0.000541065
    -6.872677814 11.829709270  0.029913768    -0.000052692  0.084503482 -0.000460087
     0.062495087  0.079580231 14.609214758    -0.000280313 -0.000335950  0.068452978

  length of vectors
    13.750782893 13.681250549 14.609565171     0.084079448  0.084504751  0.068454376


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2375.64
      direct lattice vectors                 reciprocal lattice vectors
    13.748164875  0.008297161  0.055945840     0.072713701  0.042253104 -0.000545716
    -6.871884931 11.826294099  0.031979058    -0.000049090  0.084530097 -0.000473109
     0.062097102  0.081789106 14.606780099    -0.000278395 -0.000346899  0.068464484

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.82150411  0.59507263  0.01322017
   0.32668498  0.43743491  0.77570565
   0.66280844  0.10252442  0.43805075
   0.33317251  0.89487378  0.56038462
   0.67320508  0.53693971  0.15920672
   0.11345528  0.67354581  0.55527995
   0.44452428  0.34472211  0.23252940
   0.55688563  0.65874178  0.77107324
   0.88323788  0.32962233  0.44866710
   0.23231999  0.00266570  0.89672605
   0.99916431  0.23051730  0.89302956
   0.77184793  0.77886249  0.89203655
   0.99604312  0.77613735  0.10910783
   0.22935924  0.23272310  0.10342884
   0.77211589  0.00090449  0.10916238
   0.10749735  0.44279004  0.55865932
   0.55387090  0.65859530  0.56057810
   0.88764184  0.33098470  0.22977786
   0.43782489  0.11217615  0.23529219
   0.55939290  0.89255874  0.76904004
   0.11569669  0.67635137  0.77400130
   0.89064023  0.55603029  0.44324015
   0.43989165  0.34014964  0.43994707
   0.00317439  0.22847260  0.11206090
   0.33924151  0.90153979  0.77626162
   0.11143280  0.44601613  0.78030351
   0.44202343  0.10681755  0.44589327
   0.77896362  0.78252630  0.11321210
   0.66729242  0.56687047  0.43283585
   0.23037591  0.00355461  0.10233515
   0.32302156  0.43120282  0.56140199
   0.55558864  0.89374071  0.55662555
   0.65623491  0.10188611  0.22447101
   0.99324774  0.76974077  0.89210939
   0.88899793  0.55523531  0.23031809
   0.77275819  0.00478102  0.89111328
   0.21948285  0.22659633  0.88712994
   0.90785234  0.10737753  0.13264680
   0.24832004  0.78569910  0.80841852
   0.22648771  0.45899018  0.81235954
   0.15290182  0.58275814  0.53847493
   0.41475297  0.55219589  0.54068391
   0.56130662  0.12677778  0.46787542
   0.80883133  0.91880746  0.86791238
   0.90230024  0.82255163  0.13482335
   0.09487752  0.88855579  0.89291089
   0.74944029  0.22126547  0.20521253
   0.57910149  0.44596562  0.46282740
   0.48524351  0.25251731  0.23263915
   0.52035956  0.75399203  0.77495820
   0.43676706  0.87349006  0.53271008
   0.83791349  0.41543367  0.46813235
   0.10350024  0.20131857  0.85673796
   0.18795132  0.08727675  0.10731357
   0.76771482  0.53726035  0.23122654
   0.98134712  0.31340308  0.16077834
   0.32018704  0.99305167  0.81579618
   0.01841789  0.34945631  0.83515560
   0.98273348  0.34642811  0.51351689
   0.64262353  0.65424497  0.47628722
   0.36171993  0.01693076  0.51660443
   0.65314191  0.68084549  0.84170788
   0.70125897  0.67159671  0.16552690
   0.31741689  0.02586197  0.17455518
   0.00590686  0.65258002  0.50040322
   0.30962757  0.32251551  0.82487934
   0.35077629  0.31692094  0.15712866
   0.67064997  0.98327817  0.83627144
   0.96724236  0.65721058  0.17028635
   0.63725433  0.98393861  0.48727931
   0.35280005  0.34583632  0.52485998
   0.01469695  0.68796429  0.83902815
   0.67480956  0.01544043  0.17532674
   0.11362666  0.24060518  0.14384056
   0.45388835  0.92196661  0.80128236
   0.11388573  0.55366188  0.80723308
   0.21148539  0.40932865  0.52616660
   0.55735115  0.78710425  0.53898909
   0.43933977  0.21291706  0.46390509
   0.89063328  0.77073643  0.85705268
   0.75136934  0.87061562  0.14656646
   0.23231327  0.12500241  0.86902854
   0.88749304  0.45216433  0.19049896
   0.78526543  0.59348250  0.45649598
   0.54236582  0.08392725  0.19889816
   0.22022535  0.79870932  0.52074006
   0.44502982  0.53864228  0.80206175
   0.55445719  0.46850545  0.21011306
   0.86796154  0.12199969  0.86492397
   0.13187742  0.88380276  0.11859624
   0.77767622  0.19999550  0.47249317
   0.00888672  0.25182772  0.00919603
   0.33478988  0.91203611  0.67004892
   0.09924746  0.42220043  0.67963052
   0.59154001  0.64664558  0.66832994
   0.40880765  0.06037020  0.35067517
   0.75951748  0.76404276  0.01110116
   0.28151281  0.00920733  0.00709141
   0.91350472  0.32918161  0.34230050
   0.68468668  0.49911000  0.05976818
   0.09806178  0.68909513  0.66222235
   0.31162950  0.41140219  0.66750543
   0.39881665  0.34992084  0.33318730
   0.74413776  0.99868325  0.99333951
   0.96832749  0.72404141  0.99373014
   0.65329403  0.07524465  0.32966645
   0.58688063  0.93903533  0.65234491
   0.24268423  0.26596339  0.98504296
   0.93111920  0.57900378  0.32677659
 
 position of ions in cartesian coordinates  (Angst):
   7.20731117  7.04788404  0.25723072
   1.53426421  5.23935995 11.36394520
   8.43681526  1.25358075  6.43999517
  -1.53381445 10.63365112  8.23232326
   5.57675329  6.37048910  2.37988373
  -3.03427557  8.01304803  8.13874574
   3.75787226  4.10041492  3.43243385
   3.17841583  7.85903163 11.31586175
   9.90775925  3.94288547  6.61430663
   3.23227467  0.10495940 13.11363490
  12.21071215  2.80689372 13.10966140
   5.31629883  9.29156015 13.09874759
   8.36893159  9.19900790  1.67332621
   1.56087495  2.76331442  1.53090060
  10.61771239  0.02624421  1.63831412
  -1.53007982  5.28349031  8.18087719
   3.12481306  7.84052080  8.24051871
   9.94527398  3.94162168  3.41679570
   5.26413729  1.34962418  3.46546210
   1.60581665 10.62487883 11.29329389
  -3.00906743  8.06366274 11.33430324
   8.45317826  6.62085969  6.54221313
   3.73855816  4.06278913  6.46224532
  -1.51956538  2.71171052  1.64413518
  -1.48268372 10.72974148 11.38665815
  -1.48428502  5.33932753 11.41924302
   5.37185948  1.30303048  6.54225490
   5.34029151  9.27298608  1.72124450
   5.30684624  6.74628428  6.37795259
   3.14978757  0.05223985  1.50812476
   1.51332789  5.14854929  8.23274408
   1.53210741 10.62192340  8.18990598
   8.33746399  1.22897459  3.31937326
   8.42338864  9.18562483 13.11201519
   8.42275265  6.59449633  3.43147263
  10.64877041  0.13433593 13.06215500
   1.51615269  2.75311599 12.97941847
  11.75389163  1.28886365  1.99223713
  -1.93476899  9.36113143 11.84785641
   0.01063344  5.49637955 11.89442825
  -1.86895521  6.93806926  7.89274471
   1.94185460  6.57902800  7.93885791
   6.87627613  1.54196286  6.87071577
   4.86154088 10.94547707 12.75258282
   6.76252141  9.74928925  2.04511549
  -4.74632615 10.58325739 13.07665358
   8.79744054  2.64049286  3.04684542
   4.92697680  5.31761858  6.80751905
   4.95148935  3.01002933  3.43357364
   2.02177649  8.98579922 11.37340901
   0.03591332 10.37940564  7.83321808
   8.69598159  4.95915511  6.89869151
   0.09314135  2.45063874 12.52812353
   1.99133711  1.04266777  1.58096925
   6.87862221  6.38085291  3.43737212
  11.35030444  3.72897755  2.41352141
  -2.37115639 11.81527742 11.96589074
  -2.09624930  4.20059199 12.21245902
  11.16444189  4.14773736  7.56782079
   4.36985127  7.78313804  7.01396654
   4.88981496  0.24460993  7.56807523
   4.35450624  8.12698814 12.35386389
   5.03745364  7.96419439  2.47782545
   4.19786106  0.32264970  2.56877484
  -4.37247630  7.75970660  7.33035203
   2.09259062  3.88365861 12.07793521
   2.65513137  3.76470213  2.32477362
   2.51639156 11.70440167 12.28447523
   8.79407078  7.79675160  2.56191577
   2.03083003 11.68414504  7.18411217
   2.50721476  4.13604485  7.69801849
  -4.47362901  8.20531815 12.27895019
   9.18391991  0.20260130  2.59987487
  -0.08217052  2.85874530  2.11499820
  -0.04503685 10.97439416 11.75926316
  -2.18868720  6.61491032 11.81602119
   0.12776364  4.88598955  7.71104305
   2.28811898  9.35905722  7.92916068
   4.60689528  2.55956640  6.80841607
   7.00333795  9.19370206 12.59411144
   4.35752679 10.31746638  2.20960561
   2.38967053  1.54996287 12.71265518
   9.10794451  5.37201444  2.84657839
   6.74763618  7.06402752  6.73105256
   6.89351564  1.01348005  2.93881999
  -2.42848320  9.49189545  7.64390600
   2.46766588  6.43976217 11.75868360
   4.41739887  5.56392823  3.11484653
  11.15063691  1.51976017 12.68842100
  -4.25327768 10.46573878  1.76646736
   9.34858871  2.41039636  6.95256056
  -1.60795779  2.97985942  0.14238072
  -1.62267227 10.84541795  9.83503714
  -1.49445545  5.04947492  9.94709068
   3.73164878  7.70806860  9.81645380
   5.22838736  0.74569935  5.14793202
   5.19354414  9.04603250  0.22783510
   3.80815231  0.11198455  0.11973921
  10.32032995  3.92947592  5.06206665
   5.98840989  5.91516327  0.92668010
  -3.34612845  8.20536573  9.70068803
   1.49939377  4.92265617  9.78159777
   3.09992334  4.16951888  4.90054655
   3.43083938 11.89979143 14.58371842
   8.40114642  8.65288042 14.59384320
   8.48669734  0.92215925  4.85523335
   1.65707980 11.16564082  9.59140904
   1.57074918  3.22681477 14.41233598
   8.84462332  6.88372063  4.84374016
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   79339

 maximum and minimum number of plane-waves per node :      1988     1980

 maximum number of plane-waves:     79339
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   29
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -29


 real space projection operators:
  total allocation   :      45277.97 KBytes
  max/ min on nodes  :       1564.20        979.38


 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    56486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7036. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
     INWAV:  cpu time      2.9537: real time      2.9675
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 59
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 178475 points

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


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


 Maximum index for non-local projection operator          404
 Maximum index for augmentation-charges          497 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.133
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0033: real time      0.0033


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




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


    POTLOK:  cpu time      0.5083: real time      0.5101
    SETDIJ:  cpu time      1.7551: real time      1.7595
    TRIAL :  cpu time      2.6239: real time      2.6339
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.8961: real time      4.9128

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) :-0.1008075E+04  (-0.4873508E-02)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2079821 magnetization      -0.0143380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66214.02276894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07940042
  PAW double counting   =     84447.60996440   -91882.40636328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.22857493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07516256 eV

  energy without entropy =    -1008.07516256  energy(sigma->0) =    -1008.07516256


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




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


    TRIAL :  cpu time      2.7308: real time      2.7373
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7330: real time      2.7395

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.4131351E-04  (-0.4131294E-04)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2079821 magnetization      -0.0143380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66214.02276894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07940042
  PAW double counting   =     84447.60996440   -91882.40636328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.22861624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07520387 eV

  energy without entropy =    -1008.07520387  energy(sigma->0) =    -1008.07520387


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




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


    TRIAL :  cpu time      2.0719: real time      2.0768
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0729: real time      2.0781

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5461799E-05  (-0.5461590E-05)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2079821 magnetization      -0.0143380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66214.02276894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07940042
  PAW double counting   =     84447.60996440   -91882.40636328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.22862171
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07520934 eV

  energy without entropy =    -1008.07520934  energy(sigma->0) =    -1008.07520934


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




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


    TRIAL :  cpu time      1.8755: real time      1.8799
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8764: real time      1.8812

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.6208138E-06  (-0.6198961E-06)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2079821 magnetization      -0.0143380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66214.02276894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07940042
  PAW double counting   =     84447.60996440   -91882.40636328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.22862233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07520996 eV

  energy without entropy =    -1008.07520996  energy(sigma->0) =    -1008.07520996


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




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


    TRIAL :  cpu time      1.6921: real time      1.6961
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      1.8428: real time      1.8473

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1372973E-06  (-0.1388464E-06)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008025 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66214.02276894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07940042
  PAW double counting   =     84447.60996440   -91882.40636328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.22862246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07521009 eV

  energy without entropy =    -1008.07521009  energy(sigma->0) =    -1008.07521009


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




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


    POTLOK:  cpu time      0.4255: real time      0.4265
    SETDIJ:  cpu time      1.7741: real time      1.7783
    TRIAL :  cpu time      1.8978: real time      1.9036
    CORREC:  cpu time      2.6202: real time      2.6269
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      6.8699: real time      6.8883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3917846E-04  ( 0.3039557E-07)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008064 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66213.46910022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05485921
  PAW double counting   =     84451.02320651   -91885.60864156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.96867461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07517092 eV

  energy without entropy =    -1008.07517092  energy(sigma->0) =    -1008.07517092


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




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


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8735: real time      1.8780
    TRIAL :  cpu time      1.8770: real time      1.8817
    CORREC:  cpu time      2.7123: real time      2.7188
    EDDIAG:  cpu time      0.4836: real time      0.4850
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5251: real time      7.5439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5369657E-07  ( 0.2747551E-07)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008100 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       962.90773007
  Ewald energy   TEWEN  =     -3248.29139191
  -Hartree energ DENC   =    -66213.46969813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05488323
  PAW double counting   =     84451.02363865   -91885.60938513
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21861.96778934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07517097 eV

  energy without entropy =    -1008.07517097  energy(sigma->0) =    -1008.07517097


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


  average scaling for gradient   0.8755


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.7123       2 -53.8687       3 -54.1755       4 -54.2373       5 -52.6833
       6 -51.7121       7 -51.7702       8 -52.0429       9 -51.6590      10-106.2776
      11-105.8828      12-105.5647      13-106.2978      14-105.4639      15-106.0098
      16-104.7959      17-105.6532      18-105.3242      19-105.6242      20-105.7473
      21-105.5176      22-104.6535      23-105.5487      24 -84.9043      25 -85.6333
      26 -85.2933      27 -86.0220      28 -85.3051      29 -84.3871      30 -85.1446
      31 -85.2150      32 -86.0772      33 -85.4430      34 -85.5650      35 -85.0040
      36 -85.0393      37 -85.4912      38-125.3030      39-125.6508      40-126.3002
      41-123.5392      42-125.3948      43-126.7982      44-125.2474      45-125.5761
      46-125.9352      47-125.4406      48-125.3781      49-123.8458      50-124.0837
      51-126.8643      52-123.4192      53-125.6431      54-125.2832      55-125.7173
      56-125.0551      57-125.7726      58-125.4169      59-123.4050      60-125.3171
      61-126.7517      62-123.8882      63-125.8288      64-125.4027      65-123.3844
      66-126.3149      67-123.7242      68-125.3038      69-125.4794      70-126.7536
      71-125.3039      72-125.6105      73-125.5325      74-125.0504      75-125.6230
      76-125.4609      77-125.0619      78-125.9353      79-125.8644      80-125.5773
      81-125.4531      82-125.7391      83-125.1268      84-125.1772      85-125.4665
      86-125.0746      87-125.0938      88-124.5422      89-125.3136      90-125.5623
      91-125.0694      92-125.2973      93-126.7130      94-125.2593      95-123.9037
      96-125.8661      97-125.5179      98-125.4128      99-123.6284     100-123.6260
     101-123.7879     102-126.2994     103-123.6777     104-125.4362     105-126.5148
     106-126.5473     107-125.9517     108-125.4895     109-124.8941
 
 
 
 E-fermi :  -0.4841     XC(G=0):  -6.4705     alpha+bet : -5.9157

 Fermi energy:        -0.4841396240

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1850      1.00000
      2    -140.1221      1.00000
      3    -139.8178      1.00000
      4    -138.6236      1.00000
      5    -137.9815      1.00000
      6    -137.7065      1.00000
      7    -137.6454      1.00000
      8    -137.5958      1.00000
      9    -115.0763      1.00000
     10    -107.1221      1.00000
     11    -107.1032      1.00000
     12    -106.8346      1.00000
     13    -106.7086      1.00000
     14    -106.5708      1.00000
     15    -106.4779      1.00000
     16    -106.4483      1.00000
     17    -106.3881      1.00000
     18    -106.3736      1.00000
     19    -106.3410      1.00000
     20    -106.2871      1.00000
     21    -106.1480      1.00000
     22    -105.6206      1.00000
     23    -105.4755      1.00000
     24     -94.4363      1.00000
     25     -94.4199      1.00000
     26     -94.3739      1.00000
     27     -94.3538      1.00000
     28     -94.3515      1.00000
     29     -94.2928      1.00000
     30     -94.0586      1.00000
     31     -94.0453      1.00000
     32     -93.9977      1.00000
     33     -92.8834      1.00000
     34     -92.8489      1.00000
     35     -92.7828      1.00000
     36     -92.2261      1.00000
     37     -92.1889      1.00000
     38     -92.1717      1.00000
     39     -91.9408      1.00000
     40     -91.9198      1.00000
     41     -91.9071      1.00000
     42     -91.9037      1.00000
     43     -91.8560      1.00000
     44     -91.8472      1.00000
     45     -91.8295      1.00000
     46     -91.7928      1.00000
     47     -91.7809      1.00000
     48     -71.0808      1.00000
     49     -70.9870      1.00000
     50     -70.8504      1.00000
     51     -66.8790      1.00000
     52     -66.8460      1.00000
     53     -66.8459      1.00000
     54     -66.8329      1.00000
     55     -66.8288      1.00000
     56     -66.8168      1.00000
     57     -66.5767      1.00000
     58     -66.5591      1.00000
     59     -66.5553      1.00000
     60     -66.4514      1.00000
     61     -66.4353      1.00000
     62     -66.4229      1.00000
     63     -66.3302      1.00000
     64     -66.3025      1.00000
     65     -66.2658      1.00000
     66     -66.2310      1.00000
     67     -66.2166      1.00000
     68     -66.2048      1.00000
     69     -66.1805      1.00000
     70     -66.1690      1.00000
     71     -66.1451      1.00000
     72     -66.1442      1.00000
     73     -66.1303      1.00000
     74     -66.1288      1.00000
     75     -66.1133      1.00000
     76     -66.0936      1.00000
     77     -66.0753      1.00000
     78     -66.0744      1.00000
     79     -66.0618      1.00000
     80     -66.0494      1.00000
     81     -66.0394      1.00000
     82     -66.0252      1.00000
     83     -65.9735      1.00000
     84     -65.9058      1.00000
     85     -65.8780      1.00000
     86     -65.8463      1.00000
     87     -65.3932      1.00000
     88     -65.3462      1.00000
     89     -65.3056      1.00000
     90     -65.2447      1.00000
     91     -65.2070      1.00000
     92     -65.1605      1.00000
     93     -25.6351      1.00000
     94     -25.3165      1.00000
     95     -25.0489      1.00000
     96     -24.9958      1.00000
     97     -24.8932      1.00000
     98     -24.8279      1.00000
     99     -24.6980      1.00000
    100     -24.6638      1.00000
    101     -24.5477      1.00000
    102     -24.3966      1.00000
    103     -24.3470      1.00000
    104     -24.3282      1.00000
    105     -24.1603      1.00000
    106     -23.8926      1.00000
    107     -23.4550      1.00000
    108     -23.3132      1.00000
    109     -23.2758      1.00000
    110     -23.1736      1.00000
    111     -22.9510      1.00000
    112     -22.9054      1.00000
    113     -22.7911      1.00000
    114     -22.7708      1.00000
    115     -22.6598      1.00000
    116     -22.6452      1.00000
    117     -22.6270      1.00000
    118     -22.5730      1.00000
    119     -22.5012      1.00000
    120     -22.4893      1.00000
    121     -22.3744      1.00000
    122     -22.3464      1.00000
    123     -22.3286      1.00000
    124     -22.2697      1.00000
    125     -22.2382      1.00000
    126     -22.2190      1.00000
    127     -22.1682      1.00000
    128     -22.1427      1.00000
    129     -22.1306      1.00000
    130     -22.0633      1.00000
    131     -22.0570      1.00000
    132     -22.0381      1.00000
    133     -22.0105      1.00000
    134     -21.9980      1.00000
    135     -21.9744      1.00000
    136     -21.9711      1.00000
    137     -21.9453      1.00000
    138     -21.9384      1.00000
    139     -21.9169      1.00000
    140     -21.8934      1.00000
    141     -21.8546      1.00000
    142     -21.8517      1.00000
    143     -21.8131      1.00000
    144     -21.8057      1.00000
    145     -21.7478      1.00000
    146     -21.7275      1.00000
    147     -21.6780      1.00000
    148     -21.6391      1.00000
    149     -21.6207      1.00000
    150     -21.5278      1.00000
    151     -21.5255      1.00000
    152     -20.8201      1.00000
    153     -20.5526      1.00000
    154     -20.5450      1.00000
    155     -20.4035      1.00000
    156     -20.1230      1.00000
    157     -20.0814      1.00000
    158     -19.9047      1.00000
    159     -19.8673      1.00000
    160     -19.8401      1.00000
    161     -19.8280      1.00000
    162     -19.7107      1.00000
    163     -19.6648      1.00000
    164     -19.4932      1.00000
    165     -14.0860      1.00000
    166     -13.3044      1.00000
    167     -13.2232      1.00000
    168     -12.9862      1.00000
    169     -12.6837      1.00000
    170     -12.4145      1.00000
    171     -12.2366      1.00000
    172     -12.1803      1.00000
    173     -12.0814      1.00000
    174     -11.8616      1.00000
    175     -11.8043      1.00000
    176     -11.6960      1.00000
    177     -11.6519      1.00000
    178     -11.4121      1.00000
    179     -11.1395      1.00000
    180     -10.8011      1.00000
    181     -10.7773      1.00000
    182     -10.7231      1.00000
    183     -10.5836      1.00000
    184     -10.4435      1.00000
    185     -10.3536      1.00000
    186     -10.2511      1.00000
    187     -10.1785      1.00000
    188     -10.0861      1.00000
    189     -10.0554      1.00000
    190      -9.9570      1.00000
    191      -9.8799      1.00000
    192      -9.7953      1.00000
    193      -9.7623      1.00000
    194      -9.6552      1.00000
    195      -9.6071      1.00000
    196      -9.4663      1.00000
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    520       9.4544      0.00000
 Fermi energy:        -0.4841396240

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1850      1.00000
      2    -140.1221      1.00000
      3    -139.8179      1.00000
      4    -138.6236      1.00000
      5    -137.9817      1.00000
      6    -137.7066      1.00000
      7    -137.6454      1.00000
      8    -137.5958      1.00000
      9    -115.0766      1.00000
     10    -107.1221      1.00000
     11    -107.1032      1.00000
     12    -106.8346      1.00000
     13    -106.7086      1.00000
     14    -106.5708      1.00000
     15    -106.4793      1.00000
     16    -106.4483      1.00000
     17    -106.3881      1.00000
     18    -106.3737      1.00000
     19    -106.3410      1.00000
     20    -106.2871      1.00000
     21    -106.1480      1.00000
     22    -105.6206      1.00000
     23    -105.4756      1.00000
     24     -94.4363      1.00000
     25     -94.4199      1.00000
     26     -94.3739      1.00000
     27     -94.3538      1.00000
     28     -94.3515      1.00000
     29     -94.2928      1.00000
     30     -94.0586      1.00000
     31     -94.0453      1.00000
     32     -93.9977      1.00000
     33     -92.8834      1.00000
     34     -92.8488      1.00000
     35     -92.7827      1.00000
     36     -92.2263      1.00000
     37     -92.1891      1.00000
     38     -92.1720      1.00000
     39     -91.9408      1.00000
     40     -91.9198      1.00000
     41     -91.9071      1.00000
     42     -91.9037      1.00000
     43     -91.8560      1.00000
     44     -91.8472      1.00000
     45     -91.8296      1.00000
     46     -91.7929      1.00000
     47     -91.7809      1.00000
     48     -71.0812      1.00000
     49     -70.9873      1.00000
     50     -70.8505      1.00000
     51     -66.8790      1.00000
     52     -66.8460      1.00000
     53     -66.8459      1.00000
     54     -66.8329      1.00000
     55     -66.8288      1.00000
     56     -66.8168      1.00000
     57     -66.5767      1.00000
     58     -66.5591      1.00000
     59     -66.5553      1.00000
     60     -66.4514      1.00000
     61     -66.4353      1.00000
     62     -66.4229      1.00000
     63     -66.3302      1.00000
     64     -66.3025      1.00000
     65     -66.2658      1.00000
     66     -66.2332      1.00000
     67     -66.2202      1.00000
     68     -66.2048      1.00000
     69     -66.1805      1.00000
     70     -66.1704      1.00000
     71     -66.1451      1.00000
     72     -66.1442      1.00000
     73     -66.1303      1.00000
     74     -66.1287      1.00000
     75     -66.1133      1.00000
     76     -66.0936      1.00000
     77     -66.0753      1.00000
     78     -66.0743      1.00000
     79     -66.0625      1.00000
     80     -66.0494      1.00000
     81     -66.0394      1.00000
     82     -66.0252      1.00000
     83     -65.9735      1.00000
     84     -65.9058      1.00000
     85     -65.8780      1.00000
     86     -65.8463      1.00000
     87     -65.3933      1.00000
     88     -65.3462      1.00000
     89     -65.3056      1.00000
     90     -65.2456      1.00000
     91     -65.2067      1.00000
     92     -65.1605      1.00000
     93     -25.6353      1.00000
     94     -25.3167      1.00000
     95     -25.0490      1.00000
     96     -24.9958      1.00000
     97     -24.8932      1.00000
     98     -24.8279      1.00000
     99     -24.6981      1.00000
    100     -24.6643      1.00000
    101     -24.5482      1.00000
    102     -24.3966      1.00000
    103     -24.3484      1.00000
    104     -24.3295      1.00000
    105     -24.1604      1.00000
    106     -23.8926      1.00000
    107     -23.6634      1.00000
    108     -23.3178      1.00000
    109     -23.2759      1.00000
    110     -23.1744      1.00000
    111     -22.9514      1.00000
    112     -22.9062      1.00000
    113     -22.7913      1.00000
    114     -22.7715      1.00000
    115     -22.6615      1.00000
    116     -22.6468      1.00000
    117     -22.6272      1.00000
    118     -22.5751      1.00000
    119     -22.5015      1.00000
    120     -22.4894      1.00000
    121     -22.3744      1.00000
    122     -22.3464      1.00000
    123     -22.3287      1.00000
    124     -22.2702      1.00000
    125     -22.2384      1.00000
    126     -22.2191      1.00000
    127     -22.1699      1.00000
    128     -22.1429      1.00000
    129     -22.1329      1.00000
    130     -22.0643      1.00000
    131     -22.0571      1.00000
    132     -22.0393      1.00000
    133     -22.0208      1.00000
    134     -21.9985      1.00000
    135     -21.9796      1.00000
    136     -21.9723      1.00000
    137     -21.9557      1.00000
    138     -21.9390      1.00000
    139     -21.9176      1.00000
    140     -21.8939      1.00000
    141     -21.8720      1.00000
    142     -21.8518      1.00000
    143     -21.8383      1.00000
    144     -21.8119      1.00000
    145     -21.7976      1.00000
    146     -21.7840      1.00000
    147     -21.7477      1.00000
    148     -21.6935      1.00000
    149     -21.6573      1.00000
    150     -21.6127      1.00000
    151     -21.5394      1.00000
    152     -20.8217      1.00000
    153     -20.5555      1.00000
    154     -20.5464      1.00000
    155     -20.4039      1.00000
    156     -20.1234      1.00000
    157     -20.0851      1.00000
    158     -19.9048      1.00000
    159     -19.8670      1.00000
    160     -19.8411      1.00000
    161     -19.8285      1.00000
    162     -19.7132      1.00000
    163     -19.6652      1.00000
    164     -19.4945      1.00000
    165     -14.0866      1.00000
    166     -13.3047      1.00000
    167     -13.2234      1.00000
    168     -12.9869      1.00000
    169     -12.6852      1.00000
    170     -12.4168      1.00000
    171     -12.2371      1.00000
    172     -12.1804      1.00000
    173     -12.0839      1.00000
    174     -11.8626      1.00000
    175     -11.8069      1.00000
    176     -11.6987      1.00000
    177     -11.6559      1.00000
    178     -11.4220      1.00000
    179     -11.4123      1.00000
    180     -10.8210      1.00000
    181     -10.7839      1.00000
    182     -10.7234      1.00000
    183     -10.5910      1.00000
    184     -10.4503      1.00000
    185     -10.3548      1.00000
    186     -10.2519      1.00000
    187     -10.1962      1.00000
    188     -10.0988      1.00000
    189     -10.0636      1.00000
    190      -9.9604      1.00000
    191      -9.8820      1.00000
    192      -9.7962      1.00000
    193      -9.7639      1.00000
    194      -9.6558      1.00000
    195      -9.6078      1.00000
    196      -9.4676      1.00000
    197      -9.4260      1.00000
    198      -9.3801      1.00000
    199      -9.3155      1.00000
    200      -9.2983      1.00000
    201      -9.2492      1.00000
    202      -9.2164      1.00000
    203      -9.1570      1.00000
    204      -9.0903      1.00000
    205      -9.0299      1.00000
    206      -9.0004      1.00000
    207      -8.9792      1.00000
    208      -8.9242      1.00000
    209      -8.8812      1.00000
    210      -8.8627      1.00000
    211      -8.8322      1.00000
    212      -8.8107      1.00000
    213      -8.7423      1.00000
    214      -8.7119      1.00000
    215      -8.6449      1.00000
    216      -8.6061      1.00000
    217      -8.5995      1.00000
    218      -8.4911      1.00000
    219      -8.4442      1.00000
    220      -8.4074      1.00000
    221      -8.3237      1.00000
    222      -8.2715      1.00000
    223      -8.2291      1.00000
    224      -7.9150      1.00000
    225      -7.6859      1.00000
    226      -7.5388      1.00000
    227      -7.4910      1.00000
    228      -7.4587      1.00000
    229      -7.4407      1.00000
    230      -7.3441      1.00000
    231      -7.3007      1.00000
    232      -7.2079      1.00000
    233      -7.1890      1.00000
    234      -7.1055      1.00000
    235      -7.0838      1.00000
    236      -7.0290      1.00000
    237      -6.9067      1.00000
    238      -6.8862      1.00000
    239      -6.8691      1.00000
    240      -6.7453      1.00000
    241      -6.7269      1.00000
    242      -6.6987      1.00000
    243      -6.6659      1.00000
    244      -6.6176      1.00000
    245      -6.5878      1.00000
    246      -6.5630      1.00000
    247      -6.5288      1.00000
    248      -6.4997      1.00000
    249      -6.4889      1.00000
    250      -6.4740      1.00000
    251      -6.4590      1.00000
    252      -6.4194      1.00000
    253      -6.3835      1.00000
    254      -6.3793      1.00000
    255      -6.3555      1.00000
    256      -6.3429      1.00000
    257      -6.3083      1.00000
    258      -6.2676      1.00000
    259      -6.2217      1.00000
    260      -6.1622      1.00000
    261      -6.1285      1.00000
    262      -6.0966      1.00000
    263      -6.0895      1.00000
    264      -6.0653      1.00000
    265      -6.0099      1.00000
    266      -5.9760      1.00000
    267      -5.9458      1.00000
    268      -5.9231      1.00000
    269      -5.9023      1.00000
    270      -5.8979      1.00000
    271      -5.8484      1.00000
    272      -5.8210      1.00000
    273      -5.7951      1.00000
    274      -5.7462      1.00000
    275      -5.7131      1.00000
    276      -5.6913      1.00000
    277      -5.6641      1.00000
    278      -5.5835      1.00000
    279      -5.5570      1.00000
    280      -5.5240      1.00000
    281      -5.5028      1.00000
    282      -5.4884      1.00000
    283      -5.4652      1.00000
    284      -5.4401      1.00000
    285      -5.4117      1.00000
    286      -5.4108      1.00000
    287      -5.3805      1.00000
    288      -5.3524      1.00000
    289      -5.3048      1.00000
    290      -5.2896      1.00000
    291      -5.2696      1.00000
    292      -5.2400      1.00000
    293      -5.2147      1.00000
    294      -5.1981      1.00000
    295      -5.1832      1.00000
    296      -5.1632      1.00000
    297      -5.1384      1.00000
    298      -5.1252      1.00000
    299      -5.1174      1.00000
    300      -5.0996      1.00000
    301      -5.0702      1.00000
    302      -5.0491      1.00000
    303      -4.9900      1.00000
    304      -4.9783      1.00000
    305      -4.9563      1.00000
    306      -4.9166      1.00000
    307      -4.8675      1.00000
    308      -4.7766      1.00000
    309      -4.7659      1.00000
    310      -4.7302      1.00000
    311      -4.6698      1.00000
    312      -4.6510      1.00000
    313      -4.6441      1.00000
    314      -4.6023      1.00000
    315      -4.5608      1.00000
    316      -4.5307      1.00000
    317      -4.4914      1.00000
    318      -4.4746      1.00000
    319      -4.4457      1.00000
    320      -4.4347      1.00000
    321      -4.3943      1.00000
    322      -4.3427      1.00000
    323      -4.3282      1.00000
    324      -4.3095      1.00000
    325      -4.3052      1.00000
    326      -4.2656      1.00000
    327      -4.2340      1.00000
    328      -4.2213      1.00000
    329      -4.1972      1.00000
    330      -4.1780      1.00000
    331      -4.1587      1.00000
    332      -4.1395      1.00000
    333      -4.1264      1.00000
    334      -4.0945      1.00000
    335      -4.0782      1.00000
    336      -4.0313      1.00000
    337      -4.0267      1.00000
    338      -3.9824      1.00000
    339      -3.9761      1.00000
    340      -3.9464      1.00000
    341      -3.9353      1.00000
    342      -3.9111      1.00000
    343      -3.9012      1.00000
    344      -3.8829      1.00000
    345      -3.8581      1.00000
    346      -3.8453      1.00000
    347      -3.8321      1.00000
    348      -3.8246      1.00000
    349      -3.7768      1.00000
    350      -3.7609      1.00000
    351      -3.7302      1.00000
    352      -3.6920      1.00000
    353      -3.6595      1.00000
    354      -3.6203      1.00000
    355      -3.6081      1.00000
    356      -3.5772      1.00000
    357      -3.5345      1.00000
    358      -3.5050      1.00000
    359      -3.4944      1.00000
    360      -3.4620      1.00000
    361      -3.4349      1.00000
    362      -3.3990      1.00000
    363      -3.3540      1.00000
    364      -3.3167      1.00000
    365      -3.3023      1.00000
    366      -3.2921      1.00000
    367      -3.2249      1.00000
    368      -3.1258      1.00000
    369      -2.9532      1.00000
    370      -2.8783      1.00000
    371      -2.8556      1.00000
    372      -2.7238      1.00000
    373      -2.6990      1.00000
    374      -2.6880      1.00000
    375      -2.6724      1.00000
    376      -2.5890      1.00000
    377      -2.5150      1.00000
    378      -2.5003      1.00000
    379      -2.1880      1.00000
    380      -2.0736      1.00000
    381      -1.5146      1.00000
    382      -1.4331      1.00000
    383      -1.3341      1.00000
    384      -1.1333      1.00000
    385      -0.8979      1.00000
    386      -0.8485      1.00000
    387       3.1615      0.00000
    388       3.7716      0.00000
    389       4.1347      0.00000
    390       4.2246      0.00000
    391       4.5573      0.00000
    392       4.6398      0.00000
    393       4.7049      0.00000
    394       4.8034      0.00000
    395       4.9328      0.00000
    396       5.0560      0.00000
    397       5.2203      0.00000
    398       5.2241      0.00000
    399       5.3602      0.00000
    400       5.3858      0.00000
    401       5.4414      0.00000
    402       5.5179      0.00000
    403       5.5426      0.00000
    404       5.6038      0.00000
    405       5.6340      0.00000
    406       5.6505      0.00000
    407       5.7466      0.00000
    408       5.8514      0.00000
    409       6.0092      0.00000
    410       6.0384      0.00000
    411       6.0944      0.00000
    412       6.1467      0.00000
    413       6.1737      0.00000
    414       6.2443      0.00000
    415       6.2616      0.00000
    416       6.3223      0.00000
    417       6.3916      0.00000
    418       6.4357      0.00000
    419       6.4731      0.00000
    420       6.4898      0.00000
    421       6.5209      0.00000
    422       6.5679      0.00000
    423       6.6222      0.00000
    424       6.6618      0.00000
    425       6.6766      0.00000
    426       6.7104      0.00000
    427       6.7297      0.00000
    428       6.7553      0.00000
    429       6.7947      0.00000
    430       6.8412      0.00000
    431       6.8467      0.00000
    432       6.8674      0.00000
    433       6.8720      0.00000
    434       6.9218      0.00000
    435       6.9397      0.00000
    436       6.9595      0.00000
    437       7.0057      0.00000
    438       7.0411      0.00000
    439       7.0628      0.00000
    440       7.0808      0.00000
    441       7.1084      0.00000
    442       7.1290      0.00000
    443       7.1571      0.00000
    444       7.1688      0.00000
    445       7.2322      0.00000
    446       7.2723      0.00000
    447       7.3190      0.00000
    448       7.3427      0.00000
    449       7.3620      0.00000
    450       7.4156      0.00000
    451       7.4182      0.00000
    452       7.4628      0.00000
    453       7.4892      0.00000
    454       7.5148      0.00000
    455       7.5510      0.00000
    456       7.5604      0.00000
    457       7.6095      0.00000
    458       7.6210      0.00000
    459       7.6358      0.00000
    460       7.6462      0.00000
    461       7.6780      0.00000
    462       7.7140      0.00000
    463       7.7402      0.00000
    464       7.7760      0.00000
    465       7.8008      0.00000
    466       7.8143      0.00000
    467       7.8501      0.00000
    468       7.8689      0.00000
    469       7.8934      0.00000
    470       7.9320      0.00000
    471       7.9405      0.00000
    472       7.9915      0.00000
    473       8.0422      0.00000
    474       8.0498      0.00000
    475       8.0617      0.00000
    476       8.0804      0.00000
    477       8.0987      0.00000
    478       8.1292      0.00000
    479       8.1885      0.00000
    480       8.2145      0.00000
    481       8.2616      0.00000
    482       8.2817      0.00000
    483       8.3090      0.00000
    484       8.3401      0.00000
    485       8.3728      0.00000
    486       8.4215      0.00000
    487       8.4250      0.00000
    488       8.4427      0.00000
    489       8.4835      0.00000
    490       8.5400      0.00000
    491       8.5722      0.00000
    492       8.5936      0.00000
    493       8.6206      0.00000
    494       8.6363      0.00000
    495       8.6625      0.00000
    496       8.6866      0.00000
    497       8.6980      0.00000
    498       8.7484      0.00000
    499       8.7771      0.00000
    500       8.7880      0.00000
    501       8.8303      0.00000
    502       8.8437      0.00000
    503       8.9076      0.00000
    504       8.9334      0.00000
    505       8.9559      0.00000
    506       9.0116      0.00000
    507       9.0243      0.00000
    508       9.0534      0.00000
    509       9.0733      0.00000
    510       9.1214      0.00000
    511       9.1502      0.00000
    512       9.1934      0.00000
    513       9.2195      0.00000
    514       9.2442      0.00000
    515       9.2720      0.00000
    516       9.3317      0.00000
    517       9.3519      0.00000
    518       9.3960      0.00000
    519       9.4051      0.00000
    520       9.4412      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
-79.865  16.277 -16.435  -0.078   0.098  -0.123  -0.068   0.086
 16.277   3.731  -6.555   0.012  -0.014   0.018   0.009  -0.013
-16.435  -6.555  15.565  -0.006   0.025  -0.025  -0.004   0.009
 -0.078   0.012  -0.006 -73.977  -0.022  -0.024 -64.483  -0.023
  0.098  -0.014   0.025  -0.022 -74.017   0.008  -0.023 -64.527
 -0.123   0.018  -0.025  -0.024   0.008 -73.947  -0.009   0.002
 -0.068   0.009  -0.004 -64.483  -0.023  -0.009 -56.261  -0.024
  0.086  -0.013   0.009  -0.023 -64.527   0.002  -0.024 -56.306
 -0.108   0.016  -0.010  -0.009   0.002 -64.459   0.000  -0.002
 -0.040   0.004  -0.018   8.078   0.033  -0.108   4.579   0.039
  0.059  -0.011  -0.023   0.033   8.148   0.046   0.039   4.661
 -0.069   0.012   0.008  -0.108   0.046   8.105  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.063  -0.079  -0.001
 -0.028  -0.017   0.015   0.073  -0.075  -0.001   0.063  -0.068
 -0.039  -0.018   0.014   0.031   0.090   0.054   0.026   0.078
  0.003  -0.022   0.017  -0.001  -0.101   0.077  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.058   0.045   0.000  -0.053   0.040
 -0.012   0.006   0.080  -0.031  -0.064  -0.043  -0.026  -0.060
 -0.049   0.010   0.081   0.000   0.070  -0.055   0.001   0.064
 -0.022   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.031  -0.036   0.040  -0.006  -0.000   0.034   0.000
  0.057   0.035  -0.038   0.022   0.038   0.026   0.021   0.030
  0.084   0.032  -0.035  -0.000  -0.034   0.032   0.001  -0.026
  0.026   0.007  -0.003   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.031  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.003  -0.002   0.014   0.003   0.035   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.865  16.277 -16.435  -0.078   0.098  -0.123  -0.068   0.086
 16.277   3.731  -6.555   0.012  -0.014   0.018   0.009  -0.013
-16.435  -6.555  15.565  -0.006   0.025  -0.025  -0.004   0.009
 -0.078   0.012  -0.006 -73.978  -0.022  -0.024 -64.483  -0.023
  0.098  -0.014   0.025  -0.022 -74.017   0.008  -0.023 -64.527
 -0.123   0.018  -0.025  -0.024   0.008 -73.948  -0.010   0.002
 -0.068   0.009  -0.004 -64.483  -0.023  -0.010 -56.261  -0.024
  0.086  -0.013   0.009  -0.023 -64.527   0.002  -0.024 -56.306
 -0.108   0.016  -0.010  -0.010   0.002 -64.460   0.000  -0.002
 -0.040   0.004  -0.018   8.077   0.033  -0.108   4.579   0.039
  0.059  -0.011  -0.023   0.033   8.148   0.046   0.039   4.661
 -0.069   0.012   0.008  -0.108   0.046   8.105  -0.117   0.050
 -0.013   0.052  -0.038  -0.092  -0.001  -0.063  -0.079  -0.001
 -0.028  -0.017   0.015   0.073  -0.075  -0.001   0.063  -0.068
 -0.039  -0.018   0.014   0.031   0.090   0.054   0.026   0.078
  0.003  -0.022   0.017  -0.001  -0.101   0.077  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.058   0.045   0.000  -0.053   0.040
 -0.012   0.006   0.080  -0.031  -0.064  -0.043  -0.026  -0.060
 -0.049   0.010   0.081   0.000   0.070  -0.055   0.001   0.064
 -0.022   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.031  -0.036   0.040  -0.006  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.038   0.026   0.021   0.030
  0.084   0.032  -0.035  -0.000  -0.034   0.032   0.001  -0.026
  0.026   0.007  -0.003   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.029  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.003  -0.002   0.014   0.003   0.035   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.105  -0.295   0.275  -0.109   0.319  -0.295   0.003  -0.008   0.007  -0.416   0.176   0.198   0.176
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.105  -0.000   3.297  -0.448   0.893  -1.404   0.481  -0.957   0.035  -0.012   0.022   0.049  -0.029  -0.061  -0.002
  0.001  -0.295  -0.001  -0.448   2.543  -0.430   0.481  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.141   0.073  -0.061
 -0.002   0.275   0.001   0.893  -0.430   3.178  -0.957   0.462  -1.277   0.022  -0.011   0.033   0.064  -0.037  -0.034   0.013
  0.001  -0.109   0.000  -1.404   0.481  -0.957   1.522  -0.517   1.025  -0.037   0.013  -0.024  -0.052   0.031   0.066   0.002
 -0.001   0.319   0.001   0.481  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.075   0.155  -0.080   0.067
  0.002  -0.295  -0.001  -0.957   0.462  -1.277   1.025  -0.496   1.386  -0.024   0.012  -0.034  -0.069   0.040   0.036  -0.015
 -0.000   0.003  -0.000   0.035  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.049  -0.069   0.064  -0.052   0.075  -0.069   0.001  -0.002   0.001   1.874   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.029  -0.141  -0.037   0.031   0.155   0.040  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.080   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.176  -0.001  -0.002  -0.061   0.013   0.002   0.067  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.036  -0.000   0.046   0.037  -0.125  -0.050  -0.040   0.136   0.002   0.001  -0.005   0.011   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.012  -0.019   0.018  -0.014   0.021  -0.020   0.000  -0.000   0.000   0.011  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.013  -0.016  -0.002  -0.014   0.018   0.003   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.008  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.001  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.019  -0.000  -0.032   0.018  -0.067   0.034  -0.019   0.060  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001   0.000  -0.001   0.003   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.012  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.081  -0.020   0.044  -0.074   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.004  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.004   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   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      0.2576: real time      0.2583
    STRESS:  cpu time      2.8593: real time      2.8664
    FORCOR:  cpu time      0.3969: real time      0.3982
    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   962.90773   962.90773   962.90773
  Ewald   -2271.82621  1508.91770 -2485.72072  2389.41206 -2566.52371  1563.45618
  Hartree 20942.71010 24318.95567 20951.80446  2088.50534 -2407.53963  1602.11725
  E(xc)   -4579.59044 -4579.74844 -4578.59250     0.23642    -0.13677     0.21638
  Local  -34018.75250-41173.10433-33843.58286 -4461.40797  4973.93528 -3177.82512
  n-local   433.83276   437.60855   422.83707    -5.40420    10.21910     3.47749
  augment  3757.52440  3756.64407  3761.99636    -3.53454     0.52816     2.88033
  Kinetic 14772.45314 14766.82482 14807.79207    -8.00073   -10.46073     5.66476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.74103    -0.99421    -0.55839    -0.19362     0.02169    -0.01272
  in kB      -0.49944    -0.67007    -0.37634    -0.13049     0.01462    -0.00858
  external pressure =       -0.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2377.21
      direct lattice vectors                 reciprocal lattice vectors
    13.750664556  0.008881049  0.056352233     0.072698696  0.042236955 -0.000541065
    -6.872677814 11.829709270  0.029913768    -0.000052692  0.084503482 -0.000460087
     0.062495087  0.079580231 14.609214758    -0.000280313 -0.000335950  0.068452978

  length of vectors
    13.750782893 13.681250549 14.609565171     0.084079448  0.084504751  0.068454376


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.354E+03 0.964E+03 0.876E+03   0.345E+03 -.972E+03 -.869E+03   0.911E+01 0.785E+01 -.658E+01
   -.186E+03 0.161E+03 -.140E+03   0.189E+03 -.155E+03 0.141E+03   -.346E+01 -.612E+01 -.105E+01
   -.248E+03 0.187E+03 -.140E+03   0.254E+03 -.179E+03 0.142E+03   -.524E+01 -.841E+01 -.184E+01
   0.227E+03 -.174E+03 0.169E+03   -.233E+03 0.166E+03 -.172E+03   0.545E+01 0.811E+01 0.332E+01
   0.396E+03 0.899E+02 -.760E+02   -.395E+03 -.986E+02 0.642E+02   -.718E-01 0.869E+01 0.118E+02
   0.246E+03 -.143E+03 0.240E+03   -.250E+03 0.135E+03 -.238E+03   0.338E+01 0.742E+01 -.157E+01
   0.365E+03 -.121E+03 0.816E+02   -.367E+03 0.116E+03 -.800E+02   0.190E+01 0.480E+01 -.169E+01
   -.220E+03 0.926E+02 -.132E+03   0.223E+03 -.873E+02 0.130E+03   -.329E+01 -.538E+01 0.233E+01
   -.245E+03 0.170E+03 -.235E+03   0.248E+03 -.162E+03 0.234E+03   -.236E+01 -.778E+01 0.106E+01
   -.221E+03 -.157E+03 0.168E+03   0.222E+03 0.159E+03 -.166E+03   -.829E+00 -.122E+01 -.219E+01
   0.246E+03 -.405E+02 0.149E+03   -.246E+03 0.402E+02 -.149E+03   0.600E+00 0.318E+00 -.709E+00
   0.595E+02 -.303E+01 0.293E+03   -.651E+02 0.146E+00 -.296E+03   0.557E+01 0.291E+01 0.309E+01
   -.425E+03 -.264E+03 -.391E+03   0.423E+03 0.265E+03 0.393E+03   0.163E+01 -.346E+00 -.198E+01
   0.893E+02 -.199E+03 -.175E+03   -.851E+02 0.202E+03 0.179E+03   -.421E+01 -.311E+01 -.361E+01
   0.208E+03 0.106E+03 -.156E+03   -.207E+03 -.106E+03 0.157E+03   -.914E+00 -.399E+00 -.623E+00
   -.980E+02 0.282E+03 0.179E+03   0.914E+02 -.280E+03 -.183E+03   0.652E+01 -.199E+01 0.416E+01
   -.233E+03 -.167E+03 0.304E+03   0.236E+03 0.164E+03 -.296E+03   -.347E+01 0.325E+01 -.752E+01
   -.300E+03 -.924E+02 0.192E+03   0.301E+03 0.923E+02 -.184E+03   -.139E+01 0.498E-01 -.765E+01
   0.290E+02 0.360E+03 0.167E+03   -.300E+02 -.351E+03 -.168E+03   0.982E+00 -.872E+01 0.111E+01
   0.463E+01 -.309E+03 -.175E+03   -.259E+01 0.302E+03 0.177E+03   -.204E+01 0.676E+01 -.209E+01
   0.161E+03 0.143E+03 -.191E+03   -.161E+03 -.141E+03 0.181E+03   0.486E+00 -.107E+01 0.932E+01
   0.178E+03 -.290E+03 -.190E+03   -.171E+03 0.288E+03 0.193E+03   -.648E+01 0.200E+01 -.301E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.123E+03 0.217E+03   0.376E+01 -.340E+01 0.809E+01
   -.269E+02 -.990E+02 -.956E+02   0.270E+02 0.995E+02 0.959E+02   -.145E+00 -.516E+00 -.309E+00
   -.251E+02 -.135E+03 -.955E+02   0.259E+02 0.134E+03 0.100E+03   -.773E+00 0.134E+01 -.474E+01
   0.122E+03 0.393E+02 -.756E+02   -.125E+03 -.399E+02 0.733E+02   0.352E+01 0.716E+00 0.238E+01
   0.136E+03 0.198E+02 -.776E+02   -.139E+03 -.179E+02 0.735E+02   0.257E+01 -.198E+01 0.424E+01
   0.183E+03 -.909E+02 -.178E+03   -.182E+03 0.925E+02 0.177E+03   -.205E+00 -.162E+01 0.141E+01
   0.177E+02 -.163E+03 0.758E+02   -.175E+02 0.163E+03 -.807E+02   -.199E+00 -.769E-01 0.477E+01
   -.106E+03 0.593E+02 -.946E+02   0.106E+03 -.579E+02 0.943E+02   0.284E+00 -.149E+01 0.307E+00
   0.671E+01 0.131E+03 0.111E+03   -.769E+01 -.131E+03 -.115E+03   0.107E+01 -.496E+00 0.462E+01
   -.140E+03 -.195E+02 0.767E+02   0.143E+03 0.177E+02 -.731E+02   -.243E+01 0.194E+01 -.382E+01
   0.854E+01 0.143E+03 0.101E+03   -.885E+01 -.141E+03 -.105E+03   0.330E+00 -.176E+01 0.466E+01
   -.502E+02 -.761E+01 0.179E+03   0.500E+02 0.754E+01 -.181E+03   0.245E+00 0.851E-01 0.255E+01
   -.155E+03 -.623E+02 -.409E+02   0.158E+03 0.618E+02 0.432E+02   -.262E+01 0.597E+00 -.249E+01
   0.104E+03 -.901E+02 0.768E+02   -.103E+03 0.897E+02 -.775E+02   -.803E+00 0.500E+00 0.684E+00
   -.951E+02 0.817E+01 0.733E+02   0.934E+02 -.999E+01 -.705E+02   0.174E+01 0.190E+01 -.287E+01
   -.155E+03 0.412E+01 -.239E+03   0.158E+03 -.285E+02 0.254E+03   -.308E+01 0.245E+02 -.145E+02
   -.164E+03 -.931E+01 -.300E+03   0.165E+03 -.173E+02 0.321E+03   -.917E+00 0.267E+02 -.214E+02
   0.169E+03 -.135E+03 -.308E+03   -.161E+03 0.146E+03 0.334E+03   -.797E+01 -.117E+02 -.259E+02
   -.257E+03 -.152E+02 0.276E+03   0.278E+03 0.159E+02 -.285E+03   -.201E+02 -.648E+00 0.973E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.377E+01 -.274E+02 0.138E+02
   0.159E+03 -.146E+03 -.261E+03   -.148E+03 0.161E+03 0.281E+03   -.108E+02 -.156E+02 -.202E+02
   -.847E+02 -.199E+03 0.269E+03   0.112E+03 0.191E+03 -.285E+03   -.273E+02 0.785E+01 0.156E+02
   0.715E+02 -.343E+03 -.373E+03   -.525E+02 0.365E+03 0.389E+03   -.190E+02 -.228E+02 -.155E+02
   0.724E+02 -.495E+02 0.158E+03   -.705E+02 0.748E+02 -.159E+03   -.182E+01 -.254E+02 0.698E+00
   0.107E+03 0.387E+02 0.240E+03   -.108E+03 -.945E+01 -.254E+03   0.917E+00 -.293E+02 0.139E+02
   -.159E+03 -.538E+02 -.216E+03   0.165E+03 0.291E+02 0.233E+03   -.599E+01 0.248E+02 -.169E+02
   -.192E+03 0.345E+02 0.102E+03   0.212E+03 -.309E+02 -.103E+03   -.200E+02 -.355E+01 0.117E+01
   0.215E+03 -.244E+02 -.158E+03   -.232E+03 0.223E+02 0.161E+03   0.177E+02 0.210E+01 -.303E+01
   -.171E+03 0.145E+03 0.262E+03   0.161E+03 -.160E+03 -.282E+03   0.994E+01 0.150E+02 0.205E+02
   0.297E+03 0.294E+02 -.311E+03   -.320E+03 -.313E+02 0.322E+03   0.222E+02 0.193E+01 -.114E+02
   -.439E+02 0.194E+03 0.280E+03   0.227E+02 -.209E+03 -.302E+03   0.212E+02 0.150E+02 0.214E+02
   0.996E+02 0.124E+03 -.171E+03   -.130E+03 -.116E+03 0.174E+03   0.303E+02 -.784E+01 -.358E+01
   -.583E+02 0.911E+01 -.302E+03   0.385E+02 -.156E+02 0.323E+03   0.198E+02 0.650E+01 -.220E+02
   -.223E+03 -.252E+03 0.474E+02   0.216E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.821E+01
   -.152E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.931E+01 -.333E+02 -.961E+00
   0.374E+03 -.431E+02 0.156E+02   -.402E+03 0.281E+02 -.319E+01   0.282E+02 0.150E+02 -.125E+02
   -.227E+03 0.324E+03 -.147E+03   0.239E+03 -.337E+03 0.158E+03   -.124E+02 0.134E+02 -.113E+02
   -.160E+03 -.296E+03 0.194E+03   0.150E+03 0.326E+03 -.192E+03   0.927E+01 -.304E+02 -.209E+01
   0.375E+03 -.222E+03 -.120E+02   -.401E+03 0.222E+03 0.292E+02   0.261E+02 -.626E+00 -.172E+02
   -.148E+03 0.242E+03 -.746E+02   0.160E+03 -.255E+03 0.863E+02   -.112E+02 0.132E+02 -.117E+02
   0.438E+03 -.238E+03 -.284E+03   -.459E+03 0.228E+03 0.309E+03   0.211E+02 0.943E+01 -.258E+02
   -.401E+02 0.300E+03 -.319E+02   0.579E+02 -.308E+03 0.525E+02   -.178E+02 0.735E+01 -.207E+02
   0.301E+03 -.304E+03 0.660E+02   -.318E+03 0.316E+03 -.720E+02   0.171E+02 -.119E+02 0.600E+01
   -.375E+03 0.207E+03 -.170E+02   0.406E+03 -.204E+03 0.654E+01   -.309E+02 -.278E+01 0.105E+02
   0.213E+03 -.215E+03 0.132E+03   -.219E+03 0.224E+03 -.144E+03   0.678E+01 -.928E+01 0.119E+02
   0.120E+03 -.309E+03 -.470E+02   -.147E+03 0.317E+03 0.368E+02   0.267E+02 -.869E+01 0.103E+02
   -.441E+03 -.275E+02 -.193E+03   0.460E+03 0.422E+02 0.181E+03   -.190E+02 -.148E+02 0.125E+02
   -.389E+03 0.211E+03 -.176E+01   0.416E+03 -.210E+03 -.135E+02   -.272E+02 -.113E+01 0.153E+02
   0.118E+03 0.315E+03 -.111E+03   -.104E+03 -.346E+03 0.112E+03   -.138E+02 0.313E+02 -.481E+00
   0.125E+03 0.229E+03 0.656E+02   -.118E+03 -.258E+03 -.782E+02   -.678E+01 0.297E+02 0.126E+02
   0.194E+03 0.295E+03 -.307E+02   -.188E+03 -.326E+03 0.217E+02   -.588E+01 0.313E+02 0.894E+01
   0.623E+02 -.150E+03 -.344E+03   -.407E+02 0.156E+03 0.368E+03   -.217E+02 -.641E+01 -.237E+02
   0.431E+02 -.243E+03 -.309E+03   -.190E+02 0.257E+03 0.328E+03   -.242E+02 -.136E+02 -.195E+02
   0.510E+02 0.110E+03 -.296E+03   -.618E+02 -.901E+02 0.316E+03   0.108E+02 -.199E+02 -.203E+02
   -.613E+02 0.259E+03 0.335E+03   0.376E+02 -.274E+03 -.358E+03   0.237E+02 0.145E+02 0.237E+02
   -.117E+03 -.102E+03 0.278E+03   0.132E+03 0.797E+02 -.292E+03   -.145E+02 0.224E+02 0.138E+02
   0.109E+03 0.957E+02 -.270E+03   -.124E+03 -.729E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.583E+02 -.832E+01 0.464E+03   0.353E+02 0.704E+01 -.489E+03   0.230E+02 0.128E+01 0.245E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.231E+02 -.110E+02 -.239E+02
   -.842E+02 -.104E+03 0.271E+03   0.100E+03 0.872E+02 -.287E+03   -.158E+02 0.167E+02 0.155E+02
   -.167E+03 -.565E+02 0.257E+03   0.177E+03 0.380E+02 -.284E+03   -.100E+02 0.185E+02 0.264E+02
   0.126E+03 -.292E+03 -.198E+03   -.103E+03 0.309E+03 0.212E+03   -.226E+02 -.167E+02 -.142E+02
   -.517E+02 0.264E+03 0.318E+03   0.281E+02 -.276E+03 -.338E+03   0.236E+02 0.121E+02 0.204E+02
   0.222E+03 -.941E+02 0.437E+03   -.235E+03 0.919E+02 -.462E+03   0.125E+02 0.226E+01 0.248E+02
   -.167E+03 0.759E+02 -.339E+03   0.177E+03 -.740E+02 0.359E+03   -.100E+02 -.192E+01 -.198E+02
   0.331E+03 -.207E+03 -.568E+02   -.346E+03 0.218E+03 0.677E+02   0.145E+02 -.115E+02 -.110E+02
   0.228E+03 -.492E+02 0.280E+03   -.229E+03 0.733E+02 -.299E+03   0.104E+01 -.241E+02 0.189E+02
   -.285E+03 0.817E+01 -.254E+03   0.287E+03 -.316E+02 0.264E+03   -.212E+01 0.235E+02 -.102E+02
   -.250E+03 0.113E+03 -.371E+03   0.264E+03 -.111E+03 0.392E+03   -.141E+02 -.144E+01 -.206E+02
   0.104E+03 -.232E+03 -.944E+02   -.107E+03 0.245E+03 0.742E+02   0.324E+01 -.130E+02 0.202E+02
   0.130E+03 -.256E+03 -.184E+03   -.137E+03 0.266E+03 0.176E+03   0.714E+01 -.951E+01 0.838E+01
   0.126E+03 0.253E+03 -.476E+02   -.127E+03 -.267E+03 0.210E+02   0.783E+00 0.134E+02 0.267E+02
   -.467E+03 0.466E+02 0.133E+03   0.489E+03 -.519E+02 -.141E+03   -.219E+02 0.529E+01 0.763E+01
   0.179E+03 0.345E+03 -.219E+02   -.185E+03 -.371E+03 -.217E+01   0.565E+01 0.258E+02 0.242E+02
   0.287E+03 0.902E+01 -.628E+02   -.294E+03 -.188E+02 0.398E+02   0.689E+01 0.982E+01 0.230E+02
   -.416E+03 -.206E+02 -.687E+02   0.445E+03 0.237E+02 0.513E+02   -.291E+02 -.305E+01 0.174E+02
   -.408E+03 0.202E+02 0.928E+02   0.424E+03 -.206E+02 -.100E+03   -.156E+02 0.464E+00 0.736E+01
   0.225E+03 0.573E+03 0.406E+03   -.232E+03 -.599E+03 -.433E+03   0.640E+01 0.265E+02 0.273E+02
   0.355E+03 -.667E+02 -.747E+02   -.368E+03 0.730E+02 0.815E+02   0.132E+02 -.626E+01 -.689E+01
   -.837E+02 0.295E+03 0.212E+03   0.829E+02 -.311E+03 -.204E+03   0.806E+00 0.156E+02 -.792E+01
   0.502E+03 -.535E+02 -.104E+03   -.527E+03 0.567E+02 0.110E+03   0.245E+02 -.324E+01 -.635E+01
   0.325E+03 -.141E+02 0.623E+02   -.342E+03 0.116E+02 -.420E+02   0.169E+02 0.256E+01 -.204E+02
   -.370E+03 -.291E+02 0.146E+03   0.378E+03 0.178E+02 -.128E+03   -.837E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.193E+03   0.144E+03 -.334E+03 -.186E+03   -.624E+01 0.182E+02 -.694E+01
   -.174E+03 -.328E+03 0.284E+02   0.179E+03 0.353E+03 -.456E+01   -.507E+01 -.248E+02 -.239E+02
   -.903E+02 -.257E+03 0.286E+02   0.921E+02 0.278E+03 -.509E+01   -.179E+01 -.210E+02 -.235E+02
   -.227E+03 -.286E+03 0.412E+02   0.246E+03 0.300E+03 -.168E+02   -.196E+02 -.139E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.134E+02 -.788E+01 0.529E+02   -.227E-12 0.171E-12 0.586E-12   0.135E+02 0.818E+01 -.531E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20731      7.04788      0.25723         0.011501      0.006035     -0.105325
      1.53426      5.23936     11.36395         0.004221      0.012115      0.002755
      8.43682      1.25358      6.44000         0.004547      0.027791      0.001229
     -1.53381     10.63365      8.23232        -0.007704     -0.018752      0.007022
      5.57675      6.37049      2.37988         0.008913     -0.029948      0.052800
     -3.03428      8.01305      8.13875         0.014225      0.010347     -0.004534
      3.75787      4.10041      3.43243         0.005770      0.030185     -0.014837
      3.17842      7.85903     11.31586         0.006767     -0.011563      0.013930
      9.90776      3.94289      6.61431        -0.010311     -0.005433      0.019049
      3.23227      0.10496     13.11363        -0.003906     -0.001347     -0.002026
     12.21071      2.80689     13.10966        -0.024757     -0.001243      0.002905
      5.31630      9.29156     13.09875        -0.022698      0.021334     -0.028533
      8.36893      9.19901      1.67333         0.019942     -0.016256      0.008604
      1.56087      2.76331      1.53090        -0.013145     -0.012117     -0.013035
     10.61771      0.02624      1.63831        -0.021092      0.020401      0.003041
     -1.53008      5.28349      8.18088        -0.014397      0.015593     -0.009614
      3.12481      7.84052      8.24052        -0.014313     -0.019467     -0.014079
      9.94527      3.94162      3.41680        -0.023071     -0.007471     -0.014853
      5.26414      1.34962      3.46546         0.004724     -0.016501      0.009518
      1.60582     10.62488     11.29329        -0.003471      0.017807     -0.002062
     -3.00907      8.06366     11.33430         0.013846     -0.006653      0.011851
      8.45318      6.62086      6.54221         0.005743     -0.024200      0.008868
      3.73856      4.06279      6.46225         0.010205      0.005930      0.029980
     -1.51957      2.71171      1.64414         0.005926     -0.012630     -0.000384
     -1.48268     10.72974     11.38666         0.004241     -0.008312     -0.012048
     -1.48429      5.33933     11.41924        -0.005397      0.004934     -0.011489
      5.37186      1.30303      6.54225        -0.017842      0.022686     -0.015386
      5.34029      9.27299      1.72124        -0.010863      0.028137      0.025999
      5.30685      6.74628      6.37795        -0.025407     -0.006716     -0.001378
      3.14979      0.05224      1.50812        -0.003968      0.008842      0.016064
      1.51333      5.14855      8.23274         0.037285      0.007991      0.000089
      1.53211     10.62192      8.18991         0.022165     -0.039874      0.010698
      8.33746      1.22897      3.31937         0.011116     -0.008166     -0.004215
      8.42339      9.18562     13.11202         0.009807      0.002017      0.016751
      8.42275      6.59450      3.43147        -0.007046      0.019053     -0.000444
     10.64877      0.13434     13.06216         0.009904     -0.006862      0.000426
      1.51615      2.75312     12.97942         0.011276      0.001223      0.024779
     11.75389      1.28886      1.99224        -0.013026     -0.009230     -0.007470
     -1.93477      9.36113     11.84786        -0.008494      0.010528     -0.001911
      0.01063      5.49638     11.89443         0.012059     -0.017407     -0.004622
     -1.86896      6.93807      7.89274        -0.009412      0.007618     -0.003600
      1.94185      6.57903      7.93886         0.008997     -0.012893      0.006112
      6.87628      1.54196      6.87072         0.028933     -0.011650      0.007353
      4.86154     10.94548     12.75258         0.006469     -0.028995      0.007448
      6.76252      9.74929      2.04512         0.026325      0.002502     -0.001492
     -4.74633     10.58326     13.07665         0.023039      0.016098     -0.012024
      8.79744      2.64049      3.04685         0.001279     -0.000918      0.003935
      4.92698      5.31762      6.80752        -0.007696     -0.003402      0.007623
      4.95149      3.01003      3.43357         0.016492     -0.020956      0.004456
      2.02178      8.98580     11.37341         0.001869      0.005396     -0.003030
      0.03591     10.37941      7.83322        -0.039506      0.010142      0.003309
      8.69598      4.95916      6.89869         0.010365     -0.009336      0.001631
      0.09314      2.45064     12.52812        -0.040979      0.015263     -0.010020
      1.99134      1.04267      1.58097        -0.006931      0.023347     -0.000681
      6.87862      6.38085      3.43737        -0.003865      0.009283      0.010536
     11.35030      3.72898      2.41352        -0.001869      0.005106      0.011935
     -2.37116     11.81528     11.96589        -0.012252      0.022222      0.009688
     -2.09625      4.20059     12.21246         0.006736      0.001361     -0.005502
     11.16444      4.14774      7.56782        -0.013259      0.014392     -0.003642
      4.36985      7.78314      7.01397         0.012218     -0.001351      0.004285
      4.88981      0.24461      7.56808         0.010562     -0.016559      0.023862
      4.35451      8.12699     12.35386         0.038240      0.025269      0.019343
      5.03745      7.96419      2.47783        -0.035757     -0.040807      0.001527
      4.19786      0.32265      2.56877         0.010413      0.018910      0.013205
     -4.37248      7.75971      7.33035        -0.003315     -0.013298      0.012000
      2.09259      3.88366     12.07794        -0.010890      0.016959     -0.018036
      2.65513      3.76470      2.32477         0.000271     -0.010826     -0.005754
      2.51639     11.70440     12.28448         0.005633     -0.004057     -0.007114
      8.79407      7.79675      2.56192         0.009320     -0.005187      0.041120
      2.03083     11.68415      7.18411        -0.004046      0.021930     -0.015502
      2.50721      4.13604      7.69802         0.002326     -0.005145     -0.005358
     -4.47363      8.20532     12.27895        -0.016026     -0.011924     -0.020837
      9.18392      0.20260      2.59987         0.011996      0.005435     -0.003545
     -0.08217      2.85875      2.11500         0.022560      0.004805     -0.006014
     -0.04504     10.97439     11.75926         0.006760     -0.000457     -0.005194
     -2.18869      6.61491     11.81602         0.003808      0.011929     -0.005627
      0.12776      4.88599      7.71104        -0.020751     -0.001621     -0.002850
      2.28812      9.35906      7.92916        -0.015563      0.029449      0.009905
      4.60690      2.55957      6.80842         0.009627     -0.006435      0.005021
      7.00334      9.19370     12.59411        -0.024198     -0.019559      0.024656
      4.35753     10.31747      2.20961        -0.001557     -0.005762     -0.010509
      2.38967      1.54996     12.71266        -0.017424     -0.004562     -0.008309
      9.10794      5.37201      2.84658        -0.000706     -0.007834      0.019367
      6.74764      7.06403      6.73105         0.004200      0.003522      0.013609
      6.89352      1.01348      2.93882         0.001484      0.004893      0.008890
     -2.42848      9.49190      7.64391         0.010484      0.021688      0.021413
      2.46767      6.43976     11.75868        -0.009176     -0.026858     -0.007511
      4.41740      5.56393      3.11485         0.005342     -0.000494     -0.018138
     11.15064      1.51976     12.68842         0.006318      0.012830      0.008524
     -4.25328     10.46574      1.76647         0.004292      0.010833     -0.003525
      9.34859      2.41040      6.95256        -0.011323     -0.016714     -0.006173
     -1.60796      2.97986      0.14238        -0.003183      0.009978     -0.026850
     -1.62267     10.84542      9.83504         0.005005     -0.006396     -0.017501
     -1.49446      5.04947      9.94709        -0.000303      0.018435      0.019576
      3.73165      7.70807      9.81645         0.003526     -0.001760     -0.000776
      5.22839      0.74570      5.14793         0.006192      0.010700      0.003801
      5.19354      9.04603      0.22784         0.007236     -0.024597     -0.073024
      3.80815      0.11198      0.11974         0.009471      0.021790     -0.024237
     10.32033      3.92948      5.06207        -0.003353     -0.002528      0.019502
      5.98841      5.91516      0.92668        -0.001786     -0.021920     -0.039425
     -3.34613      8.20537      9.70069         0.005669     -0.008434     -0.005659
      1.49939      4.92266      9.78160        -0.003534      0.005835      0.032524
      3.09992      4.16952      4.90055         0.007642     -0.003071      0.013923
      3.43084     11.89979     14.58372         0.002363      0.001516     -0.012485
      8.40115      8.65288     14.59384        -0.017815     -0.019652     -0.035124
      8.48670      0.92216      4.85523        -0.005983      0.006222      0.012032
      1.65708     11.16564      9.59141        -0.003080      0.002252      0.021759
      1.57075      3.22681     14.41234         0.001946      0.001466     -0.000165
      8.84462      6.88372      4.84374         0.006858     -0.016224      0.003250
 -----------------------------------------------------------------------------------
    total drift:                                0.112253      0.296429     -0.151193


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07517097 eV

  energy  without entropy=    -1008.07517097  energy(sigma->0) =    -1008.07517097
 


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


    POTLOK:  cpu time      2.2925: real time      2.2980


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


 stress matrix after NEB project (eV)
     -0.74103     -0.19174     -0.01272
     -0.19362     -0.99421      0.01957
     -0.01382      0.02169     -0.55839
  FORCES: max atom, RMS     0.106122    0.028292
  FORCE total and by dimension    0.295381    0.105325
  Stress total and by dimension    1.387385    0.994209


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


    WAVPRE:  cpu time     11.6866: real time     11.8513
    FEWALD:  cpu time      0.0019: real time      0.0020
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45324.51 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1591: real time      0.1595
    POTLOK:  cpu time      2.3113: real time      2.3167
    EDDIAG:  cpu time      0.4885: real time      0.4898
     LOOP+:  cpu time     50.1329: real time     50.4017


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




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


    TRIAL :  cpu time      3.0608: real time      3.0681
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0699: real time      3.0772

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) : 0.1016527E-01  (-0.2571916E+00)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008100 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66237.00685988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39795036
  PAW double counting   =     84451.02402348   -91885.61005002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.65790209
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06500564 eV

  energy without entropy =    -1008.06500564  energy(sigma->0) =    -1008.06500564


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




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


    TRIAL :  cpu time      3.0402: real time      3.0474
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      3.0411: real time      3.0486

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.1324654E-01  (-0.1324654E-01)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008100 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66237.00685988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39795036
  PAW double counting   =     84451.02402348   -91885.61005002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.67114863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07825218 eV

  energy without entropy =    -1008.07825218  energy(sigma->0) =    -1008.07825218


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




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


    TRIAL :  cpu time      3.4403: real time      3.4485
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4415: real time      3.4498

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.8872175E-03  (-0.8872183E-03)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008100 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66237.00685988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39795036
  PAW double counting   =     84451.02402348   -91885.61005002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.67203584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07913940 eV

  energy without entropy =    -1008.07913940  energy(sigma->0) =    -1008.07913940


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




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


    TRIAL :  cpu time      3.2249: real time      3.2325
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2261: real time      3.2341

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.7410269E-04  (-0.7410201E-04)
 number of electron     771.0000079 magnetization      -1.0000001
 augmentation part      164.2008100 magnetization      -0.0143175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66237.00685988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39795036
  PAW double counting   =     84451.02402348   -91885.61005002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.67210995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07921350 eV

  energy without entropy =    -1008.07921350  energy(sigma->0) =    -1008.07921350


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




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


    TRIAL :  cpu time      2.3590: real time      2.3645
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      2.5093: real time      2.5157

 eigenvalue-minimisations  :  2330
 total energy-change (2. order) :-0.1858431E-04  (-0.1858354E-04)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2381909 magnetization      -0.0144598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66237.00685988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39795036
  PAW double counting   =     84451.02402348   -91885.61005002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21840.67212853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07923209 eV

  energy without entropy =    -1008.07923209  energy(sigma->0) =    -1008.07923209


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




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


    POTLOK:  cpu time      0.4249: real time      0.4259
    SETDIJ:  cpu time      1.8097: real time      1.8140
    TRIAL :  cpu time      1.9186: real time      1.9235
    CORREC:  cpu time     12.7314: real time     12.7626
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time     17.0389: real time     17.0806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1602718E-01  (-0.1958068E-02)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2386440 magnetization      -0.0144601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66199.66398181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.13891510
  PAW double counting   =     84523.79083043   -91961.15642632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.96037481
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06320491 eV

  energy without entropy =    -1008.06320491  energy(sigma->0) =    -1008.06320491


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




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


    POTLOK:  cpu time      0.4284: real time      0.4294
    SETDIJ:  cpu time      1.8659: real time      1.8703
    TRIAL :  cpu time      1.8796: real time      1.8843
    CORREC:  cpu time     12.7506: real time     12.7817
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time     17.0986: real time     17.1403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1749509E-03  (-0.1816020E-02)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2393588 magnetization      -0.0144605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66199.78686438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.14460981
  PAW double counting   =     84523.81788166   -91961.22497384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.80186560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06337986 eV

  energy without entropy =    -1008.06337986  energy(sigma->0) =    -1008.06337986


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




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


    POTLOK:  cpu time      0.4272: real time      0.4282
    SETDIJ:  cpu time      1.8605: real time      1.8649
    TRIAL :  cpu time      1.8163: real time      1.8209
    CORREC:  cpu time     12.7594: real time     12.7906
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     17.0152: real time     17.0570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2629758E-03  (-0.1494059E-02)
 number of electron     771.0000066 magnetization      -1.0000001
 augmentation part      164.2404490 magnetization      -0.0144610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66199.98388206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.15383489
  PAW double counting   =     84523.85004414   -91961.32169921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.54977308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06364283 eV

  energy without entropy =    -1008.06364283  energy(sigma->0) =    -1008.06364283


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




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


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.8750: real time      1.8795
    TRIAL :  cpu time      1.8655: real time      1.8702
    CORREC:  cpu time     12.8548: real time     12.8862
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     17.1767: real time     17.2189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3719454E-03  (-0.1125161E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2420208 magnetization      -0.0144622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66200.29277996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.16851958
  PAW double counting   =     84523.87510333   -91961.44327083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21872.15941940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06401478 eV

  energy without entropy =    -1008.06401478  energy(sigma->0) =    -1008.06401478


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




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


    POTLOK:  cpu time      0.4387: real time      0.4397
    SETDIJ:  cpu time      1.8917: real time      1.8961
    TRIAL :  cpu time      1.8525: real time      1.8571
    CORREC:  cpu time     12.7040: real time     12.7350
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time     17.0376: real time     17.0794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784261E-03  (-0.8129022E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2440759 magnetization      -0.0144644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66200.75986863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19126905
  PAW double counting   =     84523.85133890   -91961.55378761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.58127742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06449321 eV

  energy without entropy =    -1008.06449321  energy(sigma->0) =    -1008.06449321


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




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


    POTLOK:  cpu time      0.4375: real time      0.4385
    SETDIJ:  cpu time      1.8576: real time      1.8620
    TRIAL :  cpu time      1.8160: real time      1.8205
    CORREC:  cpu time      2.7306: real time      2.7370
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.0067: real time      7.0238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5421835E-03  ( 0.1643243E-01)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2444262 magnetization      -0.0144653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.42648527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.22507210
  PAW double counting   =     84523.66825957   -91961.53365809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.78605619
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06503539 eV

  energy without entropy =    -1008.06503539  energy(sigma->0) =    -1008.06503539


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




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


    POTLOK:  cpu time      0.4405: real time      0.4415
    SETDIJ:  cpu time      1.8862: real time      1.8907
    TRIAL :  cpu time      1.8350: real time      1.8396
    CORREC:  cpu time      2.7486: real time      2.7550
    CHARGE:  cpu time      0.1744: real time      0.1748
    --------------------------------------------
      LOOP:  cpu time      7.0859: real time      7.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9617706E-04  ( 0.2837837E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2447350 magnetization      -0.0144663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.56129513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23240293
  PAW double counting   =     84523.57689960   -91961.46470293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.63626855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06513157 eV

  energy without entropy =    -1008.06513157  energy(sigma->0) =    -1008.06513157


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




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


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.8633: real time      1.8677
    TRIAL :  cpu time      1.9179: real time      1.9227
    CORREC:  cpu time      2.7174: real time      2.7238
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0784: real time      7.0958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8430175E-04  ( 0.1538503E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2450137 magnetization      -0.0144674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.68219672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.23910708
  PAW double counting   =     84523.48131973   -91961.38678688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.50449158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06521587 eV

  energy without entropy =    -1008.06521587  energy(sigma->0) =    -1008.06521587


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




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


    POTLOK:  cpu time      0.4285: real time      0.4295
    SETDIJ:  cpu time      1.8674: real time      1.8718
    TRIAL :  cpu time      1.8158: real time      1.8204
    CORREC:  cpu time      2.7141: real time      2.7205
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      6.9769: real time      6.9940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7551280E-04  ( 0.1101560E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2452703 magnetization      -0.0144684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.79204668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.24530874
  PAW double counting   =     84523.38306450   -91961.30258560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.38686484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06529138 eV

  energy without entropy =    -1008.06529138  energy(sigma->0) =    -1008.06529138


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




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


    POTLOK:  cpu time      0.4259: real time      0.4269
    SETDIJ:  cpu time      1.8753: real time      1.8798
    TRIAL :  cpu time      2.0277: real time      2.0328
    CORREC:  cpu time      2.7433: real time      2.7497
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.2233: real time      7.2407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6878331E-04  ( 0.8989826E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2455107 magnetization      -0.0144696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.89298558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25110041
  PAW double counting   =     84523.28335519   -91961.21415344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.28050924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06536016 eV

  energy without entropy =    -1008.06536016  energy(sigma->0) =    -1008.06536016


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




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


    POTLOK:  cpu time      0.4308: real time      0.4318
    SETDIJ:  cpu time      1.8675: real time      1.8719
    TRIAL :  cpu time      1.9064: real time      1.9112
    CORREC:  cpu time      2.8129: real time      2.8196
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.1689: real time      7.1862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6351771E-04  ( 0.7949651E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2457387 magnetization      -0.0144700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66201.98667233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25655479
  PAW double counting   =     84523.18301307   -91961.12293056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.18322116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06542368 eV

  energy without entropy =    -1008.06542368  energy(sigma->0) =    -1008.06542368


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




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


    POTLOK:  cpu time      0.4351: real time      0.4361
    SETDIJ:  cpu time      1.8769: real time      1.8814
    TRIAL :  cpu time      1.8525: real time      1.8571
    CORREC:  cpu time      2.7154: real time      2.7218
    CHARGE:  cpu time      0.1538: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.0346: real time      7.0519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5925349E-04  ( 0.7330764E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2459582 magnetization      -0.0144695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.07433620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26172379
  PAW double counting   =     84523.08298562   -91961.03033516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.09335349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06548294 eV

  energy without entropy =    -1008.06548294  energy(sigma->0) =    -1008.06548294


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




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


    POTLOK:  cpu time      0.4335: real time      0.4345
    SETDIJ:  cpu time      1.8837: real time      1.8881
    TRIAL :  cpu time      1.8284: real time      1.8331
    CORREC:  cpu time      2.7038: real time      2.7115
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0008: real time      7.0189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5585951E-04  ( 0.6959174E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2461719 magnetization      -0.0144684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.15707988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.26665880
  PAW double counting   =     84522.98352274   -91960.93697043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21870.00950253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06553879 eV

  energy without entropy =    -1008.06553879  energy(sigma->0) =    -1008.06553879


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




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


    POTLOK:  cpu time      0.4281: real time      0.4291
    SETDIJ:  cpu time      1.8856: real time      1.8900
    TRIAL :  cpu time      1.9204: real time      1.9252
    CORREC:  cpu time      2.7276: real time      2.7341
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.1125: real time      7.1302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5312165E-04  ( 0.6734303E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2463819 magnetization      -0.0144670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.23577913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27140079
  PAW double counting   =     84522.88479906   -91960.84328249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.93056265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06559192 eV

  energy without entropy =    -1008.06559192  energy(sigma->0) =    -1008.06559192


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




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


    POTLOK:  cpu time      0.4297: real time      0.4307
    SETDIJ:  cpu time      1.8697: real time      1.8741
    TRIAL :  cpu time      1.8709: real time      1.8756
    CORREC:  cpu time      2.7192: real time      2.7256
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.0405: real time      7.0575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5090013E-04  ( 0.6589485E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2465899 magnetization      -0.0144654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.31114480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27598363
  PAW double counting   =     84522.78682396   -91960.74949004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.85564807
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06564282 eV

  energy without entropy =    -1008.06564282  energy(sigma->0) =    -1008.06564282


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




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


    POTLOK:  cpu time      0.4276: real time      0.4286
    SETDIJ:  cpu time      1.8679: real time      1.8724
    TRIAL :  cpu time      1.9235: real time      1.9283
    CORREC:  cpu time      2.7724: real time      2.7790
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.1511: real time      7.1685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4907614E-04  ( 0.6506937E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2467967 magnetization      -0.0144636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.38374400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.28043428
  PAW double counting   =     84522.68961675   -91960.65577607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.78405535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06569189 eV

  energy without entropy =    -1008.06569189  energy(sigma->0) =    -1008.06569189


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




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


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8784: real time      1.8828
    TRIAL :  cpu time      1.8173: real time      1.8219
    CORREC:  cpu time      2.7169: real time      2.7233
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.0263: real time      7.0434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752779E-04  ( 0.6479991E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2470029 magnetization      -0.0144619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.45400007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.28477172
  PAW double counting   =     84522.59333409   -91960.56242804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.71524961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06573942 eV

  energy without entropy =    -1008.06573942  energy(sigma->0) =    -1008.06573942


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




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


    POTLOK:  cpu time      0.4303: real time      0.4313
    SETDIJ:  cpu time      1.8760: real time      1.8804
    TRIAL :  cpu time      1.8206: real time      1.8252
    CORREC:  cpu time      2.7415: real time      2.7479
    CHARGE:  cpu time      0.1623: real time      0.1627
    --------------------------------------------
      LOOP:  cpu time      7.0317: real time      7.0487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4620473E-04  ( 0.6491488E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2472089 magnetization      -0.0144603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.52226964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.28901224
  PAW double counting   =     84522.49806920   -91960.46964222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.64878771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06578563 eV

  energy without entropy =    -1008.06578563  energy(sigma->0) =    -1008.06578563


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      1.8177: real time      1.8222
    CORREC:  cpu time      2.7524: real time      2.7589
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0480: real time      7.0652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4504982E-04  ( 0.6460218E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2474151 magnetization      -0.0144588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.58883277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.29316821
  PAW double counting   =     84522.40392105   -91960.37760005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.58431962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06583068 eV

  energy without entropy =    -1008.06583068  energy(sigma->0) =    -1008.06583068


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




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


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.8650: real time      1.8694
    TRIAL :  cpu time      1.8235: real time      1.8281
    CORREC:  cpu time      2.7572: real time      2.7637
    CHARGE:  cpu time      0.1677: real time      0.1681
    --------------------------------------------
      LOOP:  cpu time      7.0591: real time      7.0764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4407571E-04  ( 0.6411096E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2476217 magnetization      -0.0144572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.65396338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.29725326
  PAW double counting   =     84522.31082915   -91960.28630527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.52152101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06587475 eV

  energy without entropy =    -1008.06587475  energy(sigma->0) =    -1008.06587475


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




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


    POTLOK:  cpu time      0.4346: real time      0.4356
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8756: real time      1.8803
    CORREC:  cpu time      2.7323: real time      2.7388
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.0631: real time      7.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4320164E-04  ( 0.6364994E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2478282 magnetization      -0.0144557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.71783700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30127490
  PAW double counting   =     84522.21885471   -91960.19587104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.46017202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06591795 eV

  energy without entropy =    -1008.06591795  energy(sigma->0) =    -1008.06591795


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




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


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8866: real time      1.8911
    TRIAL :  cpu time      1.8196: real time      1.8242
    CORREC:  cpu time      2.7259: real time      2.7342
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0133: real time      7.0323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237672E-04  ( 0.6344016E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2480350 magnetization      -0.0144544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.78055950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30523652
  PAW double counting   =     84522.12815581   -91960.10649931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.40012635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06596033 eV

  energy without entropy =    -1008.06596033  energy(sigma->0) =    -1008.06596033


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




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


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.8961: real time      1.9006
    TRIAL :  cpu time      1.8166: real time      1.8211
    CORREC:  cpu time      2.7216: real time      2.7280
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0255: real time      7.0427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4162823E-04  ( 0.6298807E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2482422 magnetization      -0.0144532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.84226512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.30914421
  PAW double counting   =     84522.03871047   -91960.01820442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.34121960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06600196 eV

  energy without entropy =    -1008.06600196  energy(sigma->0) =    -1008.06600196


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




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


    POTLOK:  cpu time      0.4328: real time      0.4338
    SETDIJ:  cpu time      1.8943: real time      1.8987
    TRIAL :  cpu time      1.8684: real time      1.8731
    CORREC:  cpu time      2.7394: real time      2.7459
    CHARGE:  cpu time      0.1536: real time      0.1539
    --------------------------------------------
      LOOP:  cpu time      7.0897: real time      7.1067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4099552E-04  ( 0.6110599E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2484505 magnetization      -0.0144525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.90311918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.31300751
  PAW double counting   =     84521.95025409   -91959.93074625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.28327163
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06604295 eV

  energy without entropy =    -1008.06604295  energy(sigma->0) =    -1008.06604295


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




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


    POTLOK:  cpu time      0.4306: real time      0.4316
    SETDIJ:  cpu time      1.8610: real time      1.8654
    TRIAL :  cpu time      1.8791: real time      1.8838
    CORREC:  cpu time      2.7378: real time      2.7443
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0594: real time      7.0769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4049248E-04  ( 0.6055053E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2486598 magnetization      -0.0144520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66202.96326933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.31683591
  PAW double counting   =     84521.86231083   -91959.84366406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.22612929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06608345 eV

  energy without entropy =    -1008.06608345  energy(sigma->0) =    -1008.06608345


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




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


    POTLOK:  cpu time      0.4321: real time      0.4331
    SETDIJ:  cpu time      1.8733: real time      1.8777
    TRIAL :  cpu time      1.8212: real time      1.8258
    CORREC:  cpu time      2.7251: real time      2.7315
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0031: real time      7.0200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4002151E-04  ( 0.6103056E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2488701 magnetization      -0.0144520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.02279897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32063332
  PAW double counting   =     84521.77485839   -91959.75695542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.16969329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06612347 eV

  energy without entropy =    -1008.06612347  energy(sigma->0) =    -1008.06612347


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




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


    POTLOK:  cpu time      0.4326: real time      0.4336
    SETDIJ:  cpu time      1.8661: real time      1.8705
    TRIAL :  cpu time      1.9542: real time      1.9591
    CORREC:  cpu time      2.7031: real time      2.7095
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.1079: real time      7.1252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3956445E-04  ( 0.5170047E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2490813 magnetization      -0.0144524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.08175894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32440154
  PAW double counting   =     84521.68791486   -91959.67065563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.11389737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06616303 eV

  energy without entropy =    -1008.06616303  energy(sigma->0) =    -1008.06616303


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




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


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8913: real time      1.8957
    TRIAL :  cpu time      1.9003: real time      1.9051
    CORREC:  cpu time      2.7907: real time      2.7973
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.1627: real time      7.1803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3924374E-04  ( 0.5488641E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2492932 magnetization      -0.0144529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.14019428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.32814242
  PAW double counting   =     84521.60147154   -91959.58476917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.05868529
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06620228 eV

  energy without entropy =    -1008.06620228  energy(sigma->0) =    -1008.06620228


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




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


    POTLOK:  cpu time      0.4388: real time      0.4398
    SETDIJ:  cpu time      1.8920: real time      1.8964
    TRIAL :  cpu time      1.9206: real time      1.9298
    CORREC:  cpu time      2.7083: real time      2.7147
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.1116: real time      7.1332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3878769E-04  ( 0.6049693E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2495058 magnetization      -0.0144536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.19814008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.33185719
  PAW double counting   =     84521.51554319   -91959.49932254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21869.00401133
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06624106 eV

  energy without entropy =    -1008.06624106  energy(sigma->0) =    -1008.06624106


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




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


    POTLOK:  cpu time      0.4346: real time      0.4356
    SETDIJ:  cpu time      1.8946: real time      1.8991
    TRIAL :  cpu time      1.8319: real time      1.8364
    CORREC:  cpu time      2.7338: real time      2.7403
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0462: real time      7.0635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833466E-04  ( 0.5130704E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2497189 magnetization      -0.0144544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.25563682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.33554778
  PAW double counting   =     84521.43010218   -91959.41429733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.94982771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06627940 eV

  energy without entropy =    -1008.06627940  energy(sigma->0) =    -1008.06627940


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




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


    POTLOK:  cpu time      0.4315: real time      0.4326
    SETDIJ:  cpu time      1.8793: real time      1.8838
    TRIAL :  cpu time      1.8238: real time      1.8283
    CORREC:  cpu time      2.7240: real time      2.7304
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0098: real time      7.0270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3806953E-04  ( 0.5010061E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2499326 magnetization      -0.0144552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.31273876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.33921657
  PAW double counting   =     84521.34514637   -91959.32970774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.89606641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06631747 eV

  energy without entropy =    -1008.06631747  energy(sigma->0) =    -1008.06631747


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




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


    POTLOK:  cpu time      0.4330: real time      0.4340
    SETDIJ:  cpu time      1.8808: real time      1.8852
    TRIAL :  cpu time      1.9005: real time      1.9053
    CORREC:  cpu time      2.7372: real time      2.7437
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.1028: real time      7.1202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3773258E-04  ( 0.4968473E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2501466 magnetization      -0.0144561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.36948821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34286531
  PAW double counting   =     84521.26067599   -91959.24556695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.84267385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06635520 eV

  energy without entropy =    -1008.06635520  energy(sigma->0) =    -1008.06635520


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




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


    POTLOK:  cpu time      0.4323: real time      0.4334
    SETDIJ:  cpu time      1.8715: real time      1.8759
    TRIAL :  cpu time      1.8806: real time      1.8853
    CORREC:  cpu time      2.7434: real time      2.7499
    CHARGE:  cpu time      0.1581: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.0870: real time      7.1041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3738712E-04  ( 0.4890256E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2503607 magnetization      -0.0144572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.42589608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.34649419
  PAW double counting   =     84521.17670399   -91959.16189403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.78963316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06639259 eV

  energy without entropy =    -1008.06639259  energy(sigma->0) =    -1008.06639259


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




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


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.8759: real time      1.8803
    TRIAL :  cpu time      1.9016: real time      1.9063
    CORREC:  cpu time      2.7602: real time      2.7667
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.1575: real time      7.1751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704763E-04  ( 0.4793641E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2505747 magnetization      -0.0144585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.48196342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.35010306
  PAW double counting   =     84521.09322568   -91959.07868508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.73694237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06642963 eV

  energy without entropy =    -1008.06642963  energy(sigma->0) =    -1008.06642963


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




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


    POTLOK:  cpu time      0.4323: real time      0.4333
    SETDIJ:  cpu time      1.9135: real time      1.9180
    TRIAL :  cpu time      1.9517: real time      1.9566
    CORREC:  cpu time      2.7469: real time      2.7534
    CHARGE:  cpu time      0.1697: real time      0.1701
    --------------------------------------------
      LOOP:  cpu time      7.2152: real time      7.2326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671592E-04  ( 0.4700608E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2507885 magnetization      -0.0144599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.53769643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.35369217
  PAW double counting   =     84521.01021937   -91958.99591935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.68459461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06646635 eV

  energy without entropy =    -1008.06646635  energy(sigma->0) =    -1008.06646635


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




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


    POTLOK:  cpu time      0.4322: real time      0.4332
    SETDIJ:  cpu time      1.8595: real time      1.8638
    TRIAL :  cpu time      1.8236: real time      1.8281
    CORREC:  cpu time      2.8650: real time      2.8717
    CHARGE:  cpu time      0.1564: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.1375: real time      7.1549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3638095E-04  ( 0.4604471E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2510019 magnetization      -0.0144615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.59308994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.35726101
  PAW double counting   =     84520.92769762   -91958.91360975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.63259418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06650273 eV

  energy without entropy =    -1008.06650273  energy(sigma->0) =    -1008.06650273


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




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


    POTLOK:  cpu time      0.5031: real time      0.5043
    SETDIJ:  cpu time      1.8799: real time      1.8870
    TRIAL :  cpu time      3.1977: real time      3.2069
    CORREC:  cpu time     21.3954: real time     21.4541
    CHARGE:  cpu time      2.2065: real time      2.2124
    --------------------------------------------
      LOOP:  cpu time     29.1835: real time     29.2661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3605132E-04  ( 0.4511368E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2512148 magnetization      -0.0144633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.64814889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.36080978
  PAW double counting   =     84520.84564180   -91958.83173834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.58093563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06653878 eV

  energy without entropy =    -1008.06653878  energy(sigma->0) =    -1008.06653878


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




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


    POTLOK:  cpu time     10.9084: real time     10.9382
    SETDIJ:  cpu time      1.8566: real time      1.8617
    TRIAL :  cpu time     13.7820: real time     13.8201
    CORREC:  cpu time      6.9048: real time      6.9236
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time     33.6030: real time     33.6953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3572134E-04  ( 0.4423783E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2514270 magnetization      -0.0144653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.70287144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.36433823
  PAW double counting   =     84520.76404906   -91958.75030285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.52962001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06657450 eV

  energy without entropy =    -1008.06657450  energy(sigma->0) =    -1008.06657450


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




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


    POTLOK:  cpu time     12.3636: real time     12.3975
    SETDIJ:  cpu time      1.9145: real time      1.9196
    TRIAL :  cpu time     13.7055: real time     13.7436
    CORREC:  cpu time     16.4797: real time     16.5251
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     44.6156: real time     44.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3539263E-04  ( 0.4357808E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2516381 magnetization      -0.0144672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.75725803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.36784630
  PAW double counting   =     84520.68290650   -91958.66929071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.47864645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06660990 eV

  energy without entropy =    -1008.06660990  energy(sigma->0) =    -1008.06660990


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




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


    POTLOK:  cpu time      6.3057: real time      6.3228
    SETDIJ:  cpu time      1.8624: real time      1.8675
    TRIAL :  cpu time      6.2669: real time      6.2843
    CORREC:  cpu time     13.2591: real time     13.2920
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     27.8454: real time     27.9187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503567E-04  ( 0.4305406E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2518481 magnetization      -0.0144689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.81127671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.37133146
  PAW double counting   =     84520.60232624   -91958.58881493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.42804349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06664493 eV

  energy without entropy =    -1008.06664493  energy(sigma->0) =    -1008.06664493


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




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


    POTLOK:  cpu time     14.8690: real time     14.9041
    SETDIJ:  cpu time      1.8773: real time      1.8817
    TRIAL :  cpu time     12.6083: real time     12.6383
    CORREC:  cpu time     12.2942: real time     12.3232
    CHARGE:  cpu time      2.2240: real time      2.2293
    --------------------------------------------
      LOOP:  cpu time     43.8740: real time     43.9780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3466495E-04  ( 0.4254735E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2520566 magnetization      -0.0144706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.86490905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.37479225
  PAW double counting   =     84520.52234556   -91958.50891399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.37782686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06667960 eV

  energy without entropy =    -1008.06667960  energy(sigma->0) =    -1008.06667960


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




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


    POTLOK:  cpu time     14.8998: real time     14.9361
    SETDIJ:  cpu time      1.8750: real time      1.8795
    TRIAL :  cpu time     11.6324: real time     11.6601
    CORREC:  cpu time      7.9023: real time      7.9210
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     36.4611: real time     36.5485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3429086E-04  ( 0.4201668E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2522636 magnetization      -0.0144722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.91814810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.37822807
  PAW double counting   =     84520.44297872   -91958.42960277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.32800231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06671389 eV

  energy without entropy =    -1008.06671389  energy(sigma->0) =    -1008.06671389


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




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


    POTLOK:  cpu time     14.8748: real time     14.9100
    SETDIJ:  cpu time      1.8654: real time      1.8699
    TRIAL :  cpu time      5.4203: real time      5.4333
    CORREC:  cpu time     15.1656: real time     15.2014
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     37.4778: real time     37.5668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3391218E-04  ( 0.4137237E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2524690 magnetization      -0.0144739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66203.97098475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.38163820
  PAW double counting   =     84520.36425297   -91958.35090919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.27857754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06674780 eV

  energy without entropy =    -1008.06674780  energy(sigma->0) =    -1008.06674780


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




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


    POTLOK:  cpu time      8.4752: real time      8.4952
    SETDIJ:  cpu time      1.8374: real time      1.8417
    TRIAL :  cpu time      8.6479: real time      8.6685
    CORREC:  cpu time     10.1055: real time     10.1294
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time     29.2176: real time     29.2872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3354004E-04  ( 0.4074252E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2526727 magnetization      -0.0144755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.02342167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.38502279
  PAW double counting   =     84520.28615255   -91958.27281800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.22954952
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06678134 eV

  energy without entropy =    -1008.06678134  energy(sigma->0) =    -1008.06678134


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




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


    POTLOK:  cpu time      3.8803: real time      3.8894
    SETDIJ:  cpu time      1.8409: real time      1.8453
    TRIAL :  cpu time     11.1890: real time     11.2157
    CORREC:  cpu time      8.6509: real time      8.6766
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     25.7126: real time     25.7788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3317521E-04  ( 0.4020777E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2528748 magnetization      -0.0144772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.07546541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.38838224
  PAW double counting   =     84520.20864977   -91958.19530218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.18091144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06681452 eV

  energy without entropy =    -1008.06681452  energy(sigma->0) =    -1008.06681452


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




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


    POTLOK:  cpu time     14.5781: real time     14.6179
    SETDIJ:  cpu time      1.8669: real time      1.8719
    TRIAL :  cpu time      5.7464: real time      5.7626
    CORREC:  cpu time     10.5682: real time     10.5972
    CHARGE:  cpu time      2.2415: real time      2.2475
    --------------------------------------------
      LOOP:  cpu time     35.0023: real time     35.0984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3281531E-04  ( 0.3978407E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2530752 magnetization      -0.0144789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.12712215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.39171695
  PAW double counting   =     84520.13172464   -91958.11834271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.13265656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06684733 eV

  energy without entropy =    -1008.06684733  energy(sigma->0) =    -1008.06684733


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




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


    POTLOK:  cpu time      4.2083: real time      4.2197
    SETDIJ:  cpu time      1.8697: real time      1.8749
    TRIAL :  cpu time     12.0656: real time     12.0953
    CORREC:  cpu time      4.5435: real time      4.5543
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time     22.8385: real time     22.8959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3245010E-04  ( 0.3950932E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2532734 magnetization      -0.0144806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.17838611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.39502632
  PAW double counting   =     84520.05540406   -91958.04196762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.08478893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06687978 eV

  energy without entropy =    -1008.06687978  energy(sigma->0) =    -1008.06687978


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




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


    POTLOK:  cpu time     25.2717: real time     25.3314
    SETDIJ:  cpu time      1.8498: real time      1.8542
    TRIAL :  cpu time      8.4607: real time      8.4809
    CORREC:  cpu time      8.1645: real time      8.1838
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     43.8984: real time     44.0027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3205195E-04  ( 0.3923064E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2534695 magnetization      -0.0144821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.22921975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.39830718
  PAW double counting   =     84519.97984841   -91957.96634025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21868.03733992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06691183 eV

  energy without entropy =    -1008.06691183  energy(sigma->0) =    -1008.06691183


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




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


    POTLOK:  cpu time      8.1667: real time      8.1860
    SETDIJ:  cpu time      1.9227: real time      1.9272
    TRIAL :  cpu time      3.7981: real time      3.8074
    CORREC:  cpu time     14.6000: real time     14.6344
    CHARGE:  cpu time      4.3934: real time      4.4037
    --------------------------------------------
      LOOP:  cpu time     32.8821: real time     32.9601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3165839E-04  ( 0.3874379E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2536635 magnetization      -0.0144836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.27962771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.40155971
  PAW double counting   =     84519.90505744   -91957.89146242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.99030301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06694349 eV

  energy without entropy =    -1008.06694349  energy(sigma->0) =    -1008.06694349


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




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


    POTLOK:  cpu time     17.0603: real time     17.1005
    SETDIJ:  cpu time      1.8624: real time      1.8668
    TRIAL :  cpu time     10.4811: real time     10.5061
    CORREC:  cpu time      9.0596: real time      9.0810
    CHARGE:  cpu time      2.2421: real time      2.2474
    --------------------------------------------
      LOOP:  cpu time     40.7066: real time     40.8031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3128497E-04  ( 0.3827427E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2538556 magnetization      -0.0144851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.32963049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.40478529
  PAW double counting   =     84519.83097058   -91957.81727757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.94365509
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06697478 eV

  energy without entropy =    -1008.06697478  energy(sigma->0) =    -1008.06697478


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




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


    POTLOK:  cpu time      8.4995: real time      8.5196
    SETDIJ:  cpu time      1.8659: real time      1.8703
    TRIAL :  cpu time      9.4083: real time      9.4307
    CORREC:  cpu time      8.2915: real time      8.3112
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time     28.2173: real time     28.2845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3091987E-04  ( 0.3786330E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2540456 magnetization      -0.0144866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.37923574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.40798439
  PAW double counting   =     84519.75756533   -91957.74376052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.89739166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06700570 eV

  energy without entropy =    -1008.06700570  energy(sigma->0) =    -1008.06700570


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




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


    POTLOK:  cpu time      0.4348: real time      0.4359
    SETDIJ:  cpu time      1.8586: real time      1.8630
    TRIAL :  cpu time      1.8569: real time      1.8615
    CORREC:  cpu time      2.7624: real time      2.7690
    CHARGE:  cpu time      0.1605: real time      0.1609
    --------------------------------------------
      LOOP:  cpu time      7.0746: real time      7.0916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056189E-04  ( 0.3752501E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2542336 magnetization      -0.0144881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.42845205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.41115754
  PAW double counting   =     84519.68482523   -91957.67089561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.85150387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06703626 eV

  energy without entropy =    -1008.06703626  energy(sigma->0) =    -1008.06703626


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




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


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8438: real time      1.8481
    TRIAL :  cpu time      1.8245: real time      1.8290
    CORREC:  cpu time      2.6979: real time      2.7043
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      6.9730: real time      6.9898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3021445E-04  ( 0.3724449E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2544197 magnetization      -0.0144897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.47729286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.41430560
  PAW double counting   =     84519.61271739   -91957.59865047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.80597863
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06706647 eV

  energy without entropy =    -1008.06706647  energy(sigma->0) =    -1008.06706647


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




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


    POTLOK:  cpu time      0.4375: real time      0.4385
    SETDIJ:  cpu time      1.8801: real time      1.8845
    TRIAL :  cpu time      1.8412: real time      1.8458
    CORREC:  cpu time      2.7047: real time      2.7111
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0145: real time      7.0317

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2987149E-04  ( 0.3698465E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2546038 magnetization      -0.0144912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.52576336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.41742884
  PAW double counting   =     84519.54123905   -91957.52702324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.76081013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06709634 eV

  energy without entropy =    -1008.06709634  energy(sigma->0) =    -1008.06709634


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




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


    POTLOK:  cpu time      0.4352: real time      0.4362
    SETDIJ:  cpu time      1.8731: real time      1.8775
    TRIAL :  cpu time      1.8397: real time      1.8443
    CORREC:  cpu time      2.7616: real time      2.7682
    CHARGE:  cpu time      0.1709: real time      0.1713
    --------------------------------------------
      LOOP:  cpu time      7.0814: real time      7.0987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2953838E-04  ( 0.3670310E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2547861 magnetization      -0.0144927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.57387485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42052797
  PAW double counting   =     84519.47036610   -91957.45599028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.71598733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06712588 eV

  energy without entropy =    -1008.06712588  energy(sigma->0) =    -1008.06712588


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




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


    POTLOK:  cpu time      0.5141: real time      0.5153
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.8465: real time      1.8511
    CORREC:  cpu time      2.7112: real time      2.7176
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.0909: real time      7.1083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2921469E-04  ( 0.3642761E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2549665 magnetization      -0.0144942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.62163758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42360363
  PAW double counting   =     84519.40008127   -91957.38553478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.67150013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06715510 eV

  energy without entropy =    -1008.06715510  energy(sigma->0) =    -1008.06715510


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




--------------------------------------- Iteration      2(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4363: real time      0.4374
    SETDIJ:  cpu time      1.8587: real time      1.8631
    TRIAL :  cpu time      1.8817: real time      1.8864
    CORREC:  cpu time      2.6918: real time      2.6981
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0197: real time      7.0368

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890109E-04  ( 0.3612826E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2551451 magnetization      -0.0144957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.66906334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42665654
  PAW double counting   =     84519.33036379   -91957.31563634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.62733715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06718400 eV

  energy without entropy =    -1008.06718400  energy(sigma->0) =    -1008.06718400


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




--------------------------------------- Iteration      2(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4349: real time      0.4359
    SETDIJ:  cpu time      1.8712: real time      1.8756
    TRIAL :  cpu time      1.8209: real time      1.8254
    CORREC:  cpu time      2.7304: real time      2.7368
    CHARGE:  cpu time      0.1608: real time      0.1612
    --------------------------------------------
      LOOP:  cpu time      7.0192: real time      7.0361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2859902E-04  ( 0.3578089E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2553221 magnetization      -0.0144973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.71616520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.42968755
  PAW double counting   =     84519.26118833   -91957.24626979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.58348599
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06721260 eV

  energy without entropy =    -1008.06721260  energy(sigma->0) =    -1008.06721260


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




--------------------------------------- Iteration      2(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4447
    SETDIJ:  cpu time      1.8686: real time      1.8730
    TRIAL :  cpu time      1.8235: real time      1.8280
    CORREC:  cpu time      2.7076: real time      2.7140
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      6.9939: real time      7.0111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830906E-04  ( 0.3539844E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2554973 magnetization      -0.0144988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.76295664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43269751
  PAW double counting   =     84519.19252994   -91957.17741029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.53993393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06724091 eV

  energy without entropy =    -1008.06724091  energy(sigma->0) =    -1008.06724091


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




--------------------------------------- Iteration      2(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4339: real time      0.4349
    SETDIJ:  cpu time      1.8396: real time      1.8440
    TRIAL :  cpu time      1.8304: real time      1.8349
    CORREC:  cpu time      2.7185: real time      2.7250
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      6.9749: real time      7.3628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803149E-04  ( 0.3498971E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2556710 magnetization      -0.0145003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.80945195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43568731
  PAW double counting   =     84519.12436315   -91957.10903263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.49666731
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06726894 eV

  energy without entropy =    -1008.06726894  energy(sigma->0) =    -1008.06726894


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




--------------------------------------- Iteration      2(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4481
    SETDIJ:  cpu time      1.8595: real time      1.8639
    TRIAL :  cpu time      1.9100: real time      1.9147
    CORREC:  cpu time      2.7403: real time      2.7468
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1079: real time      7.1253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2776609E-04  ( 0.3466699E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2558429 magnetization      -0.0145016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.85566535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43865784
  PAW double counting   =     84519.05666389   -91957.04111218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.45367340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06729670 eV

  energy without entropy =    -1008.06729670  energy(sigma->0) =    -1008.06729670


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




--------------------------------------- Iteration      2(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4360: real time      0.4370
    SETDIJ:  cpu time      1.8738: real time      1.8782
    TRIAL :  cpu time      1.8378: real time      1.8424
    CORREC:  cpu time      2.6778: real time      2.6841
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      6.9963: real time      7.0135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2748739E-04  ( 0.3431965E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2560132 magnetization      -0.0145027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.90157925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44160753
  PAW double counting   =     84518.98951815   -91956.97373605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.41096708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06732419 eV

  energy without entropy =    -1008.06732419  energy(sigma->0) =    -1008.06732419


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




--------------------------------------- Iteration      2(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4373: real time      0.4383
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8467: real time      1.8513
    CORREC:  cpu time      2.7312: real time      2.7377
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.0316: real time      7.0486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2721908E-04  ( 0.3398373E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2561817 magnetization      -0.0145034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.94720460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44453699
  PAW double counting   =     84518.92291642   -91956.90689435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.36853837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06735141 eV

  energy without entropy =    -1008.06735141  energy(sigma->0) =    -1008.06735141


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




--------------------------------------- Iteration      2(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4456
    SETDIJ:  cpu time      1.8400: real time      1.8443
    TRIAL :  cpu time      1.9155: real time      1.9203
    CORREC:  cpu time      2.7253: real time      2.7317
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.0924: real time      7.1095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696327E-04  ( 0.3366720E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2563487 magnetization      -0.0145038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66204.99255567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.44744707
  PAW double counting   =     84518.85684018   -91956.84056728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.32637518
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06737837 eV

  energy without entropy =    -1008.06737837  energy(sigma->0) =    -1008.06737837


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




--------------------------------------- Iteration      2(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4460
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      1.8327: real time      1.8372
    CORREC:  cpu time      2.6941: real time      2.7004
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      6.9973: real time      7.0145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671989E-04  ( 0.3344217E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2565140 magnetization      -0.0145040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.03764673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45033859
  PAW double counting   =     84518.79127241   -91956.77473696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.28446490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06740509 eV

  energy without entropy =    -1008.06740509  energy(sigma->0) =    -1008.06740509


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




--------------------------------------- Iteration      2(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8644: real time      1.8688
    TRIAL :  cpu time      1.8616: real time      1.8663
    CORREC:  cpu time      2.6825: real time      2.6889
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0053: real time      7.0223

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647673E-04  ( 0.3332497E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2566777 magnetization      -0.0145041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.08247598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45321119
  PAW double counting   =     84518.72623589   -91956.70942686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.24280831
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06743157 eV

  energy without entropy =    -1008.06743157  energy(sigma->0) =    -1008.06743157


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




--------------------------------------- Iteration      2(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8755: real time      1.8801
    TRIAL :  cpu time      1.8818: real time      1.8865
    CORREC:  cpu time      2.7340: real time      2.7405
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0807: real time      7.0982

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2624198E-04  ( 0.3330137E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2568398 magnetization      -0.0145039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.12705038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45606522
  PAW double counting   =     84518.66172285   -91956.64462355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.20140445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06745781 eV

  energy without entropy =    -1008.06745781  energy(sigma->0) =    -1008.06745781


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




--------------------------------------- Iteration      2(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.8610: real time      1.8654
    TRIAL :  cpu time      1.8917: real time      1.8964
    CORREC:  cpu time      2.7619: real time      2.7684
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1256: real time      7.1429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601575E-04  ( 0.3331923E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2570001 magnetization      -0.0145036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.17137716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45890109
  PAW double counting   =     84518.59772806   -91956.58031847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.16024985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06748383 eV

  energy without entropy =    -1008.06748383  energy(sigma->0) =    -1008.06748383


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




--------------------------------------- Iteration      2(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4395
    SETDIJ:  cpu time      1.8739: real time      1.8784
    TRIAL :  cpu time      1.9815: real time      1.9864
    CORREC:  cpu time      2.7701: real time      2.7767
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.2203: real time      7.2380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579013E-04  ( 0.3344121E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2571587 magnetization      -0.0145033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.21544944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.46171821
  PAW double counting   =     84518.53428387   -91956.51654048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.11935427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06750962 eV

  energy without entropy =    -1008.06750962  energy(sigma->0) =    -1008.06750962


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




--------------------------------------- Iteration      2(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8476: real time      1.8519
    TRIAL :  cpu time      1.8256: real time      1.8302
    CORREC:  cpu time      2.7073: real time      2.7137
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      6.9890: real time      7.0060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2557143E-04  ( 0.3361137E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2573156 magnetization      -0.0145028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.25926974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.46451679
  PAW double counting   =     84518.47137771   -91956.45327242
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.07872003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06753519 eV

  energy without entropy =    -1008.06753519  energy(sigma->0) =    -1008.06753519


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




--------------------------------------- Iteration      2(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4406: real time      0.4417
    SETDIJ:  cpu time      1.8898: real time      1.8943
    TRIAL :  cpu time      1.8805: real time      1.8852
    CORREC:  cpu time      2.7226: real time      2.7290
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.0870: real time      7.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2536199E-04  ( 0.3388605E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2574707 magnetization      -0.0145023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.30284168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.46729726
  PAW double counting   =     84518.40897929   -91956.39047885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21867.03834908
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06756055 eV

  energy without entropy =    -1008.06756055  energy(sigma->0) =    -1008.06756055


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




--------------------------------------- Iteration      2(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4674: real time      0.4685
    SETDIJ:  cpu time      1.8678: real time      1.8722
    TRIAL :  cpu time      1.8384: real time      1.8430
    CORREC:  cpu time      2.6996: real time      2.7060
    CHARGE:  cpu time      0.1948: real time      0.1953
    --------------------------------------------
      LOOP:  cpu time      7.0689: real time      7.0862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2514737E-04  ( 0.3424968E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2576240 magnetization      -0.0145019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.34614996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47005862
  PAW double counting   =     84518.34711629   -91956.32818321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.99825993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06758570 eV

  energy without entropy =    -1008.06758570  energy(sigma->0) =    -1008.06758570


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




--------------------------------------- Iteration      2(  78)  ---------------------------------------


    POTLOK:  cpu time      0.5009: real time      0.5021
    SETDIJ:  cpu time      1.8542: real time      1.8585
    TRIAL :  cpu time      1.8661: real time      1.8707
    CORREC:  cpu time      2.7716: real time      2.7782
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.1448: real time      7.1620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493893E-04  ( 0.3469599E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2577754 magnetization      -0.0145014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.38919408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47280108
  PAW double counting   =     84518.28575891   -91956.26635078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.95845828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06761064 eV

  energy without entropy =    -1008.06761064  energy(sigma->0) =    -1008.06761064


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




--------------------------------------- Iteration      2(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8524: real time      1.8568
    TRIAL :  cpu time      1.8400: real time      1.8446
    CORREC:  cpu time      2.7224: real time      2.7289
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0054: real time      7.0226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2473487E-04  ( 0.3521643E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2579250 magnetization      -0.0145010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.43197072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47552470
  PAW double counting   =     84518.22488281   -91956.20495240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.91895227
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06763537 eV

  energy without entropy =    -1008.06763537  energy(sigma->0) =    -1008.06763537


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




--------------------------------------- Iteration      2(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4396: real time      0.4406
    SETDIJ:  cpu time      1.8565: real time      1.8609
    TRIAL :  cpu time      1.8274: real time      1.8320
    CORREC:  cpu time      2.7095: real time      2.7159
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      6.9840: real time      7.0010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2453646E-04  ( 0.3577260E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2580727 magnetization      -0.0145006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.47447778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47822965
  PAW double counting   =     84518.16445408   -91956.14394923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.87974913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06765991 eV

  energy without entropy =    -1008.06765991  energy(sigma->0) =    -1008.06765991


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




--------------------------------------- Iteration      2(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8421: real time      1.8465
    TRIAL :  cpu time      1.8263: real time      1.8309
    CORREC:  cpu time      2.7583: real time      2.7648
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.0326: real time      7.0500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2434345E-04  ( 0.3634573E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2582186 magnetization      -0.0145001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.51671153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.48091610
  PAW double counting   =     84518.10443690   -91956.08330040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.84085782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06768425 eV

  energy without entropy =    -1008.06768425  energy(sigma->0) =    -1008.06768425


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




--------------------------------------- Iteration      2(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4362: real time      0.4373
    SETDIJ:  cpu time      1.8679: real time      1.8723
    TRIAL :  cpu time      1.8310: real time      1.8356
    CORREC:  cpu time      2.6979: real time      2.7042
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      6.9851: real time      7.0021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2415461E-04  ( 0.3694241E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2583626 magnetization      -0.0144997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.55866594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.48358411
  PAW double counting   =     84518.04479386   -91956.02296349
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.80228945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06770841 eV

  energy without entropy =    -1008.06770841  energy(sigma->0) =    -1008.06770841


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




--------------------------------------- Iteration      2(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4697: real time      0.4708
    SETDIJ:  cpu time      1.8496: real time      1.8540
    TRIAL :  cpu time      1.9007: real time      1.9055
    CORREC:  cpu time      2.7296: real time      2.7361
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.1009: real time      7.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396824E-04  ( 0.3758121E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2585047 magnetization      -0.0144992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.60033291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.48623368
  PAW double counting   =     84517.98548612   -91955.96289501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.76405676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06773238 eV

  energy without entropy =    -1008.06773238  energy(sigma->0) =    -1008.06773238


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




--------------------------------------- Iteration      2(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4399
    SETDIJ:  cpu time      1.8767: real time      1.8811
    TRIAL :  cpu time      1.8328: real time      1.8374
    CORREC:  cpu time      2.7044: real time      2.7108
    CHARGE:  cpu time      0.1676: real time      0.1680
    --------------------------------------------
      LOOP:  cpu time      7.0214: real time      7.0384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2378212E-04  ( 0.3820141E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2586450 magnetization      -0.0144987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.64170285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.48886476
  PAW double counting   =     84517.92647604   -91955.90305365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.72617295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06775616 eV

  energy without entropy =    -1008.06775616  energy(sigma->0) =    -1008.06775616


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




--------------------------------------- Iteration      2(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.8511: real time      1.8554
    TRIAL :  cpu time      1.9220: real time      1.9268
    CORREC:  cpu time      2.7338: real time      2.7403
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.0970: real time      7.1141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2359552E-04  ( 0.3879791E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2587834 magnetization      -0.0144982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.68276646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.49147735
  PAW double counting   =     84517.86772421   -91955.84339772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.68864964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06777975 eV

  energy without entropy =    -1008.06777975  energy(sigma->0) =    -1008.06777975


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




--------------------------------------- Iteration      2(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4414
    SETDIJ:  cpu time      1.8549: real time      1.8593
    TRIAL :  cpu time      1.9970: real time      2.0020
    CORREC:  cpu time      2.7297: real time      2.7361
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.1872: real time      7.2047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2340699E-04  ( 0.3946768E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2589198 magnetization      -0.0144976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.72351530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.49407147
  PAW double counting   =     84517.80919432   -91955.78389038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.65149576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06780316 eV

  energy without entropy =    -1008.06780316  energy(sigma->0) =    -1008.06780316


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




--------------------------------------- Iteration      2(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4394
    SETDIJ:  cpu time      1.8774: real time      1.8818
    TRIAL :  cpu time      1.8255: real time      1.8301
    CORREC:  cpu time      2.7146: real time      2.7210
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0093: real time      7.0265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2319641E-04  ( 0.4019967E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2590542 magnetization      -0.0144970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.76391502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.49664516
  PAW double counting   =     84517.75094690   -91955.72459521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.61474069
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06782636 eV

  energy without entropy =    -1008.06782636  energy(sigma->0) =    -1008.06782636


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




--------------------------------------- Iteration      2(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8525: real time      1.8569
    TRIAL :  cpu time      1.8436: real time      1.8483
    CORREC:  cpu time      2.7165: real time      2.7229
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0080: real time      7.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2297769E-04  ( 0.4085402E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2591865 magnetization      -0.0144964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.80395508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.49919807
  PAW double counting   =     84517.69297988   -91955.66551367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.57839103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06784933 eV

  energy without entropy =    -1008.06784933  energy(sigma->0) =    -1008.06784933


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




--------------------------------------- Iteration      2(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8524: real time      1.8567
    TRIAL :  cpu time      1.8903: real time      1.8951
    CORREC:  cpu time      2.6940: real time      2.7003
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0292: real time      7.0464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2275743E-04  ( 0.4150362E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2593170 magnetization      -0.0144958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.84363598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50173054
  PAW double counting   =     84517.63527039   -91955.60662749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.54244205
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06787209 eV

  energy without entropy =    -1008.06787209  energy(sigma->0) =    -1008.06787209


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




--------------------------------------- Iteration      2(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8390: real time      1.8434
    TRIAL :  cpu time      1.8297: real time      1.8343
    CORREC:  cpu time      2.7188: real time      2.7252
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      6.9805: real time      6.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253585E-04  ( 0.4210239E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2594456 magnetization      -0.0144951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.88296163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50424303
  PAW double counting   =     84517.57779912   -91955.54792286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.50688480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06789463 eV

  energy without entropy =    -1008.06789463  energy(sigma->0) =    -1008.06789463


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




--------------------------------------- Iteration      2(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4387: real time      0.4398
    SETDIJ:  cpu time      1.8409: real time      1.8452
    TRIAL :  cpu time      1.9077: real time      1.9124
    CORREC:  cpu time      2.7012: real time      2.7076
    CHARGE:  cpu time      0.1783: real time      0.1787
    --------------------------------------------
      LOOP:  cpu time      7.0678: real time      7.0850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2231395E-04  ( 0.4259668E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2595725 magnetization      -0.0144945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.92193826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50673605
  PAW double counting   =     84517.52055168   -91955.48939142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.47170750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06791694 eV

  energy without entropy =    -1008.06791694  energy(sigma->0) =    -1008.06791694


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




--------------------------------------- Iteration      2(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      1.8257: real time      1.8302
    CORREC:  cpu time      2.7078: real time      2.7142
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0002: real time      7.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2209298E-04  ( 0.4305043E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2596977 magnetization      -0.0144937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.96057420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.50921020
  PAW double counting   =     84517.46351689   -91955.43102820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.43689622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06793903 eV

  energy without entropy =    -1008.06793903  energy(sigma->0) =    -1008.06793903


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




--------------------------------------- Iteration      2(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4407: real time      0.4418
    SETDIJ:  cpu time      1.8528: real time      1.8572
    TRIAL :  cpu time      1.8520: real time      1.8566
    CORREC:  cpu time      2.6924: real time      2.6987
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      6.9908: real time      7.0077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187345E-04  ( 0.4335161E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2598213 magnetization      -0.0144930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66205.99887934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.51166609
  PAW double counting   =     84517.40668542   -91955.37282990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.40243568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06796091 eV

  energy without entropy =    -1008.06796091  energy(sigma->0) =    -1008.06796091


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




--------------------------------------- Iteration      2(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4378: real time      0.4388
    SETDIJ:  cpu time      1.8633: real time      1.8677
    TRIAL :  cpu time      1.8670: real time      1.8716
    CORREC:  cpu time      2.7281: real time      2.7346
    CHARGE:  cpu time      0.1729: real time      0.1733
    --------------------------------------------
      LOOP:  cpu time      7.0699: real time      7.0873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2165677E-04  ( 0.4348402E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2599434 magnetization      -0.0144922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.03686440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.51410437
  PAW double counting   =     84517.35005059   -91955.31479554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.36831009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06798256 eV

  energy without entropy =    -1008.06798256  energy(sigma->0) =    -1008.06798256


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




--------------------------------------- Iteration      2(  95)  ---------------------------------------


    POTLOK:  cpu time      0.5151: real time      0.5163
    SETDIJ:  cpu time      1.8540: real time      1.8584
    TRIAL :  cpu time      1.8750: real time      1.8797
    CORREC:  cpu time      2.6999: real time      2.7063
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0954: real time      7.1130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2144494E-04  ( 0.4350636E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2600641 magnetization      -0.0144915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.07454199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.51652579
  PAW double counting   =     84517.29359766   -91955.25691543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.33450254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06800401 eV

  energy without entropy =    -1008.06800401  energy(sigma->0) =    -1008.06800401


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




--------------------------------------- Iteration      2(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4385: real time      0.4396
    SETDIJ:  cpu time      1.8431: real time      1.8475
    TRIAL :  cpu time      1.8881: real time      1.8928
    CORREC:  cpu time      2.7098: real time      2.7162
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.0312: real time      7.0482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123625E-04  ( 0.4357458E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2601835 magnetization      -0.0144906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.11192294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.51893096
  PAW double counting   =     84517.23732621   -91955.19919418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.30099780
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06802525 eV

  energy without entropy =    -1008.06802525  energy(sigma->0) =    -1008.06802525


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




--------------------------------------- Iteration      2(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8855: real time      1.8900
    TRIAL :  cpu time      1.8308: real time      1.8354
    CORREC:  cpu time      2.7135: real time      2.7199
    CHARGE:  cpu time      0.1661: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.0397: real time      7.0566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2103129E-04  ( 0.4346721E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2603017 magnetization      -0.0144898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.14901960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52132056
  PAW double counting   =     84517.18122942   -91955.14163067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.26777848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06804628 eV

  energy without entropy =    -1008.06804628  energy(sigma->0) =    -1008.06804628


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




--------------------------------------- Iteration      2(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      1.8462: real time      1.8506
    TRIAL :  cpu time      1.8260: real time      1.8307
    CORREC:  cpu time      2.7588: real time      2.7653
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0342: real time      7.0515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2083286E-04  ( 0.4347220E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2604187 magnetization      -0.0144889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.18584528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52369537
  PAW double counting   =     84517.12529342   -91955.08421531
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.23482782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06806711 eV

  energy without entropy =    -1008.06806711  energy(sigma->0) =    -1008.06806711


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




--------------------------------------- Iteration      2(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4410: real time      0.4420
    SETDIJ:  cpu time      1.8554: real time      1.8598
    TRIAL :  cpu time      1.8288: real time      1.8334
    CORREC:  cpu time      2.6935: real time      2.6999
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9699: real time      6.9874

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2063741E-04  ( 0.4352837E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2605345 magnetization      -0.0144880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.22240859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52605587
  PAW double counting   =     84517.06951458   -91955.02694445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.20213766
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06808775 eV

  energy without entropy =    -1008.06808775  energy(sigma->0) =    -1008.06808775


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




--------------------------------------- Iteration      2( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8718: real time      1.8762
    TRIAL :  cpu time      1.8440: real time      1.8486
    CORREC:  cpu time      2.7076: real time      2.7140
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.0315: real time      7.0487

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2044017E-04  ( 0.4366406E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2606490 magnetization      -0.0144872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.25871145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.52840195
  PAW double counting   =     84517.01391469   -91954.96984231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.16970356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06810819 eV

  energy without entropy =    -1008.06810819  energy(sigma->0) =    -1008.06810819


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




--------------------------------------- Iteration      2( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4382: real time      0.4392
    SETDIJ:  cpu time      1.8499: real time      1.8542
    TRIAL :  cpu time      1.8320: real time      1.8366
    CORREC:  cpu time      2.7000: real time      2.7063
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      6.9716: real time      6.9884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2024182E-04  ( 0.4379476E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2607624 magnetization      -0.0144865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.29475606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53073355
  PAW double counting   =     84516.95851309   -91954.91293066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.13752086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06812843 eV

  energy without entropy =    -1008.06812843  energy(sigma->0) =    -1008.06812843


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




--------------------------------------- Iteration      2( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8516: real time      1.8560
    TRIAL :  cpu time      1.8833: real time      1.8880
    CORREC:  cpu time      2.6884: real time      2.6948
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.0158: real time      7.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2004774E-04  ( 0.4406170E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2608746 magnetization      -0.0144858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.33055086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53305115
  PAW double counting   =     84516.90330613   -91954.85620766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.10557974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06814848 eV

  energy without entropy =    -1008.06814848  energy(sigma->0) =    -1008.06814848


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




--------------------------------------- Iteration      2( 103)  ---------------------------------------


    POTLOK:  cpu time      0.4393: real time      0.4403
    SETDIJ:  cpu time      1.8576: real time      1.8620
    TRIAL :  cpu time      1.8896: real time      1.8943
    CORREC:  cpu time      2.7251: real time      2.7315
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0626: real time      7.0798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1985279E-04  ( 0.4439757E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2609856 magnetization      -0.0144851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.36609826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53535466
  PAW double counting   =     84516.84831269   -91954.79969402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.07387589
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06816833 eV

  energy without entropy =    -1008.06816833  energy(sigma->0) =    -1008.06816833


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




--------------------------------------- Iteration      2( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8589: real time      1.8633
    TRIAL :  cpu time      1.8290: real time      1.8336
    CORREC:  cpu time      2.6930: real time      2.6994
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time      6.9863: real time      7.0034

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965636E-04  ( 0.4476674E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2610955 magnetization      -0.0144844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.40139875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53764389
  PAW double counting   =     84516.79355661   -91954.74341526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.04240697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06818799 eV

  energy without entropy =    -1008.06818799  energy(sigma->0) =    -1008.06818799


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




--------------------------------------- Iteration      2( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8461: real time      1.8505
    TRIAL :  cpu time      1.8471: real time      1.8517
    CORREC:  cpu time      2.7140: real time      2.7204
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0032: real time      7.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1946365E-04  ( 0.4517967E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2612042 magnetization      -0.0144837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.43645876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53991916
  PAW double counting   =     84516.73903645   -91954.68737103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21866.01116578
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06820745 eV

  energy without entropy =    -1008.06820745  energy(sigma->0) =    -1008.06820745


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




--------------------------------------- Iteration      2( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4390: real time      0.4400
    SETDIJ:  cpu time      1.8613: real time      1.8657
    TRIAL :  cpu time      1.9073: real time      1.9121
    CORREC:  cpu time      2.7342: real time      2.7407
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0935: real time      7.1105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927490E-04  ( 0.4561986E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2613119 magnetization      -0.0144830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.47128480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.54218081
  PAW double counting   =     84516.68474890   -91954.63155890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.98014525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06822672 eV

  energy without entropy =    -1008.06822672  energy(sigma->0) =    -1008.06822672


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




--------------------------------------- Iteration      2( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4440
    SETDIJ:  cpu time      1.8652: real time      1.8696
    TRIAL :  cpu time      1.8521: real time      1.8567
    CORREC:  cpu time      2.7397: real time      2.7462
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0514: real time      7.0685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1909101E-04  ( 0.4589625E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2614185 magnetization      -0.0144823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.50588434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.54442927
  PAW double counting   =     84516.63068573   -91954.57597130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.94933768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06824582 eV

  energy without entropy =    -1008.06824582  energy(sigma->0) =    -1008.06824582


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




--------------------------------------- Iteration      2( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.8711: real time      1.8755
    TRIAL :  cpu time      1.8954: real time      1.9002
    CORREC:  cpu time      2.7410: real time      2.7475
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1005: real time      7.1180

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1891179E-04  ( 0.4644455E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2615240 magnetization      -0.0144816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.54026234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.54666481
  PAW double counting   =     84516.57683802   -91954.52059981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.91873792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06826473 eV

  energy without entropy =    -1008.06826473  energy(sigma->0) =    -1008.06826473


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




--------------------------------------- Iteration      2( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8470: real time      1.8513
    TRIAL :  cpu time      1.8315: real time      1.8361
    CORREC:  cpu time      2.7153: real time      2.7217
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      6.9862: real time      7.0031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873523E-04  ( 0.4735667E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2616286 magnetization      -0.0144809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.57442453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.54888773
  PAW double counting   =     84516.52320473   -91954.46544391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.88833998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06828346 eV

  energy without entropy =    -1008.06828346  energy(sigma->0) =    -1008.06828346


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




--------------------------------------- Iteration      2( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.8803: real time      1.8847
    TRIAL :  cpu time      1.8410: real time      1.8456
    CORREC:  cpu time      2.7252: real time      2.7316
    CHARGE:  cpu time      0.1638: real time      0.1642
    --------------------------------------------
      LOOP:  cpu time      7.0525: real time      7.0697

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856145E-04  ( 0.4870150E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2617322 magnetization      -0.0144802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.60837659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55109835
  PAW double counting   =     84516.46977964   -91954.41049775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.85813817
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06830202 eV

  energy without entropy =    -1008.06830202  energy(sigma->0) =    -1008.06830202


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




--------------------------------------- Iteration      2( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4464
    SETDIJ:  cpu time      1.8612: real time      1.8656
    TRIAL :  cpu time      1.8517: real time      1.8563
    CORREC:  cpu time      2.7231: real time      2.7296
    CHARGE:  cpu time      0.1880: real time      0.1884
    --------------------------------------------
      LOOP:  cpu time      7.0702: real time      7.0876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1839024E-04  ( 0.5040970E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2618348 magnetization      -0.0144795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.64212388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55329697
  PAW double counting   =     84516.41655707   -91954.35575592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.82812716
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06832041 eV

  energy without entropy =    -1008.06832041  energy(sigma->0) =    -1008.06832041


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




--------------------------------------- Iteration      2( 112)  ---------------------------------------


    POTLOK:  cpu time      0.5315: real time      0.5375
    SETDIJ:  cpu time      1.8651: real time      1.8703
    TRIAL :  cpu time      1.8427: real time      1.8482
    CORREC:  cpu time      2.7194: real time      2.7270
    CHARGE:  cpu time      0.1503: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.1104: real time      7.1351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822201E-04  ( 0.5254220E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2619365 magnetization      -0.0144787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.67567143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55548387
  PAW double counting   =     84516.36353175   -91954.30121337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.79830196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06833864 eV

  energy without entropy =    -1008.06833864  energy(sigma->0) =    -1008.06833864


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4383: real time      0.4394
    SETDIJ:  cpu time      1.8867: real time      1.8920
    TRIAL :  cpu time      1.8910: real time      1.8967
    CORREC:  cpu time      2.7164: real time      2.7240
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0842: real time      7.1040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805683E-04  ( 0.5522893E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2620373 magnetization      -0.0144779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.70902424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55765934
  PAW double counting   =     84516.31069689   -91954.24686346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.76865773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06835669 eV

  energy without entropy =    -1008.06835669  energy(sigma->0) =    -1008.06835669


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8559: real time      1.8610
    TRIAL :  cpu time      1.8298: real time      1.8353
    CORREC:  cpu time      2.7480: real time      2.7557
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0263: real time      7.0465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1789445E-04  ( 0.5831054E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2621372 magnetization      -0.0144771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.74218700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55982366
  PAW double counting   =     84516.25804675   -91954.19270057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.73918992
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06837459 eV

  energy without entropy =    -1008.06837459  energy(sigma->0) =    -1008.06837459


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4413: real time      0.4423
    SETDIJ:  cpu time      1.8395: real time      1.8446
    TRIAL :  cpu time      1.8282: real time      1.8337
    CORREC:  cpu time      2.6938: real time      2.7013
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      6.9543: real time      6.9742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1773666E-04  ( 0.6190876E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2622363 magnetization      -0.0144762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.77516587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56197721
  PAW double counting   =     84516.20556901   -91954.13871236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.70989281
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06839232 eV

  energy without entropy =    -1008.06839232  energy(sigma->0) =    -1008.06839232


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      1.8439: real time      1.8490
    TRIAL :  cpu time      1.8284: real time      1.8340
    CORREC:  cpu time      2.7260: real time      2.7336
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0031: real time      7.0232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758187E-04  ( 0.6598362E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2623345 magnetization      -0.0144753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.80796478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56412022
  PAW double counting   =     84516.15325819   -91954.08489338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.68076266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06840991 eV

  energy without entropy =    -1008.06840991  energy(sigma->0) =    -1008.06840991


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4486
    SETDIJ:  cpu time      1.8601: real time      1.8653
    TRIAL :  cpu time      1.8297: real time      1.8352
    CORREC:  cpu time      2.7751: real time      2.7827
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0640: real time      7.0842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743097E-04  ( 0.7024041E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2624320 magnetization      -0.0144743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.84058833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56625297
  PAW double counting   =     84516.10110555   -91954.03123488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.65179515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06842734 eV

  energy without entropy =    -1008.06842734  energy(sigma->0) =    -1008.06842734


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4479
    SETDIJ:  cpu time      1.8654: real time      1.8703
    TRIAL :  cpu time      1.8446: real time      1.8502
    CORREC:  cpu time      2.7145: real time      2.7220
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0224: real time      7.0425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728439E-04  ( 0.7467059E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2625287 magnetization      -0.0144733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.87304109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56837576
  PAW double counting   =     84516.04910179   -91953.97772751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.62298608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06844462 eV

  energy without entropy =    -1008.06844462  energy(sigma->0) =    -1008.06844462


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4389: real time      0.4403
    SETDIJ:  cpu time      1.8516: real time      1.8565
    TRIAL :  cpu time      1.9245: real time      1.9302
    CORREC:  cpu time      2.7233: real time      2.7308
    CHARGE:  cpu time      0.1780: real time      0.1784
    --------------------------------------------
      LOOP:  cpu time      7.1172: real time      7.1376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1714213E-04  ( 0.7859070E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2626246 magnetization      -0.0144721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.90532758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57048887
  PAW double counting   =     84515.99723709   -91953.92436135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.59433130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06846176 eV

  energy without entropy =    -1008.06846176  energy(sigma->0) =    -1008.06846176


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4398: real time      0.4411
    SETDIJ:  cpu time      1.8533: real time      1.8584
    TRIAL :  cpu time      1.9236: real time      1.9291
    CORREC:  cpu time      2.7339: real time      2.7415
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.1073: real time      7.1274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700480E-04  ( 0.8157756E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2627198 magnetization      -0.0144710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.93745227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57259258
  PAW double counting   =     84515.94550103   -91953.87112589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.56582672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06847877 eV

  energy without entropy =    -1008.06847877  energy(sigma->0) =    -1008.06847877


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4384: real time      0.4398
    SETDIJ:  cpu time      1.8517: real time      1.8567
    TRIAL :  cpu time      1.8522: real time      1.8577
    CORREC:  cpu time      4.8731: real time      4.8863
    CHARGE:  cpu time      2.0030: real time      2.0086
    --------------------------------------------
      LOOP:  cpu time     11.0196: real time     11.0503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1687258E-04  ( 0.8226699E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2628143 magnetization      -0.0144697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66206.96941968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57468721
  PAW double counting   =     84515.89388234   -91953.81800973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.53746828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06849564 eV

  energy without entropy =    -1008.06849564  energy(sigma->0) =    -1008.06849564


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      4.4579: real time      4.4704
    SETDIJ:  cpu time      1.8406: real time      1.8457
    TRIAL :  cpu time     53.2134: real time     53.3589
    CORREC:  cpu time      3.9658: real time      3.9767
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     63.6290: real time     63.8038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674745E-04  ( 0.7970447E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2629082 magnetization      -0.0144683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.00123537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57677315
  PAW double counting   =     84515.84236456   -91953.76499620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.50925103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06851239 eV

  energy without entropy =    -1008.06851239  energy(sigma->0) =    -1008.06851239


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      3.9260: real time      3.9368
    SETDIJ:  cpu time      1.8428: real time      1.8479
    TRIAL :  cpu time     53.1818: real time     53.3173
    CORREC:  cpu time      2.7087: real time      2.7151
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time     61.8104: real time     61.9690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1662878E-04  ( 0.7473257E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2630014 magnetization      -0.0144669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.03290339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.57885067
  PAW double counting   =     84515.79093720   -91953.71207467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.48117132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06852902 eV

  energy without entropy =    -1008.06852902  energy(sigma->0) =    -1008.06852902


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4504
    SETDIJ:  cpu time      3.3805: real time      3.3884
    TRIAL :  cpu time     46.3986: real time     46.5083
    CORREC:  cpu time      4.4305: real time      4.4409
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time     54.8107: real time     54.9407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1651420E-04  ( 0.6816283E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2630939 magnetization      -0.0144654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.06442540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58091982
  PAW double counting   =     84515.73960509   -91953.65925012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.45322742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06854553 eV

  energy without entropy =    -1008.06854553  energy(sigma->0) =    -1008.06854553


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      2.0768: real time      2.0817
    SETDIJ:  cpu time      3.7197: real time      3.7284
    TRIAL :  cpu time     91.4624: real time     91.6786
    CORREC:  cpu time      2.8155: real time      2.8222
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time    100.2255: real time    100.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1639919E-04  ( 0.6088330E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2631857 magnetization      -0.0144640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.09579752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58298016
  PAW double counting   =     84515.68840781   -91953.60656289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.42542199
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06856193 eV

  energy without entropy =    -1008.06856193  energy(sigma->0) =    -1008.06856193


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      4.4683: real time      4.4788
    SETDIJ:  cpu time      1.8779: real time      1.8823
    TRIAL :  cpu time     11.5914: real time     11.6190
    CORREC:  cpu time      2.7135: real time      2.7199
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time     20.8024: real time     20.8522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628901E-04  ( 0.5360100E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2632768 magnetization      -0.0144625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.12702238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58503185
  PAW double counting   =     84515.63734330   -91953.55401092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.39775256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06857822 eV

  energy without entropy =    -1008.06857822  energy(sigma->0) =    -1008.06857822


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.8754: real time      1.8798
    TRIAL :  cpu time      1.8726: real time      1.8773
    CORREC:  cpu time      2.7337: real time      2.7402
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.0776: real time      7.0946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1618369E-04  ( 0.4747621E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2633672 magnetization      -0.0144611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.15810240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58707502
  PAW double counting   =     84515.58641027   -91953.50159293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.37021686
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06859440 eV

  energy without entropy =    -1008.06859440  energy(sigma->0) =    -1008.06859440


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4408: real time      0.4419
    SETDIJ:  cpu time      1.8478: real time      1.8522
    TRIAL :  cpu time      1.9042: real time      1.9090
    CORREC:  cpu time      2.7278: real time      2.7342
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0718: real time      7.0893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607496E-04  ( 0.4309938E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2634568 magnetization      -0.0144598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.18903125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58910912
  PAW double counting   =     84515.53563888   -91953.44933965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.34282009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06861048 eV

  energy without entropy =    -1008.06861048  energy(sigma->0) =    -1008.06861048


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8492: real time      1.8536
    TRIAL :  cpu time      1.8614: real time      1.8660
    CORREC:  cpu time      2.7021: real time      2.7085
    CHARGE:  cpu time      0.1528: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.0216: real time      7.0386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596678E-04  ( 0.4042636E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2635458 magnetization      -0.0144585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.21981198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59113435
  PAW double counting   =     84515.48502111   -91953.39724290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.31555953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06862644 eV

  energy without entropy =    -1008.06862644  energy(sigma->0) =    -1008.06862644


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.8798: real time      1.8842
    TRIAL :  cpu time      1.9246: real time      1.9294
    CORREC:  cpu time      2.6959: real time      2.7023
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.1108: real time      7.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1585783E-04  ( 0.3876130E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2636341 magnetization      -0.0144573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.25044763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59315092
  PAW double counting   =     84515.43454818   -91953.34529315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.28843313
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06864230 eV

  energy without entropy =    -1008.06864230  energy(sigma->0) =    -1008.06864230


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4493
    SETDIJ:  cpu time      1.8457: real time      1.8500
    TRIAL :  cpu time      1.8302: real time      1.8348
    CORREC:  cpu time      2.7500: real time      2.7565
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.0394: real time      7.0564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1575003E-04  ( 0.3856387E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2637216 magnetization      -0.0144562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.28094101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59515904
  PAW double counting   =     84515.38421115   -91953.29347970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.26144004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06865805 eV

  energy without entropy =    -1008.06865805  energy(sigma->0) =    -1008.06865805


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4818: real time      0.4830
    SETDIJ:  cpu time      1.8835: real time      1.8880
    TRIAL :  cpu time      1.8407: real time      1.8453
    CORREC:  cpu time      2.7043: real time      2.7107
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0623: real time      7.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563926E-04  ( 0.4054514E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2638086 magnetization      -0.0144551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.31129546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59715893
  PAW double counting   =     84515.33399931   -91953.24179172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.23457726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06867369 eV

  energy without entropy =    -1008.06867369  energy(sigma->0) =    -1008.06867369


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.8460: real time      1.8503
    TRIAL :  cpu time      1.8312: real time      1.8358
    CORREC:  cpu time      2.7024: real time      2.7088
    CHARGE:  cpu time      0.1794: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      7.0013: real time      7.0185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552305E-04  ( 0.4509313E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2638949 magnetization      -0.0144541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.34151434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.59915084
  PAW double counting   =     84515.28390165   -91953.19021807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.20784181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06868922 eV

  energy without entropy =    -1008.06868922  energy(sigma->0) =    -1008.06868922


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.8534: real time      1.8577
    TRIAL :  cpu time      1.8279: real time      1.8325
    CORREC:  cpu time      2.7257: real time      2.7321
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.0125: real time      7.0294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540281E-04  ( 0.3337376E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2639806 magnetization      -0.0144533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.37160113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60113503
  PAW double counting   =     84515.23390620   -91953.13874663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.18123059
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06870462 eV

  energy without entropy =    -1008.06870462  energy(sigma->0) =    -1008.06870462


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4436
    SETDIJ:  cpu time      1.8663: real time      1.8707
    TRIAL :  cpu time      1.8391: real time      1.8437
    CORREC:  cpu time      2.7038: real time      2.7102
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.0035: real time      7.0206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534459E-04  ( 0.3796160E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2640656 magnetization      -0.0144524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.40155878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60311171
  PAW double counting   =     84515.18400291   -91953.08736727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.15474103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06871996 eV

  energy without entropy =    -1008.06871996  energy(sigma->0) =    -1008.06871996


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8476: real time      1.8519
    TRIAL :  cpu time      1.8712: real time      1.8759
    CORREC:  cpu time      2.7560: real time      2.7625
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0775: real time      7.0948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522152E-04  ( 0.3851264E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2641501 magnetization      -0.0144516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.43138906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60508096
  PAW double counting   =     84515.13419398   -91953.03608233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.12837124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06873518 eV

  energy without entropy =    -1008.06873518  energy(sigma->0) =    -1008.06873518


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8443: real time      1.8486
    TRIAL :  cpu time      1.8776: real time      1.8823
    CORREC:  cpu time      2.7359: real time      2.7424
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.0513: real time      7.0682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1511158E-04  ( 0.3825547E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2642338 magnetization      -0.0144507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.46108436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60704210
  PAW double counting   =     84515.08452614   -91952.98493993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.10212674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06875030 eV

  energy without entropy =    -1008.06875030  energy(sigma->0) =    -1008.06875030


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4426: real time      0.4437
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.8286: real time      1.8332
    CORREC:  cpu time      2.7072: real time      2.7136
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      6.9845: real time      7.0016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500302E-04  ( 0.3794672E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2643169 magnetization      -0.0144497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.49064626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60899503
  PAW double counting   =     84515.03503805   -91952.93398076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.07600386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06876530 eV

  energy without entropy =    -1008.06876530  energy(sigma->0) =    -1008.06876530


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4421: real time      0.4432
    SETDIJ:  cpu time      1.8449: real time      1.8493
    TRIAL :  cpu time      1.8616: real time      1.8663
    CORREC:  cpu time      2.7028: real time      2.7092
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0027: real time      7.0199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489634E-04  ( 0.3763002E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2643993 magnetization      -0.0144486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.52007598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61093982
  PAW double counting   =     84514.98572715   -91952.88319968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.05000401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06878019 eV

  energy without entropy =    -1008.06878019  energy(sigma->0) =    -1008.06878019


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.8341: real time      1.8384
    TRIAL :  cpu time      2.0046: real time      2.0096
    CORREC:  cpu time      2.6996: real time      2.7060
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.1296: real time      7.1470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479198E-04  ( 0.3731225E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2644810 magnetization      -0.0144474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.54937617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61287666
  PAW double counting   =     84514.93658665   -91952.83258959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21865.02412503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06879499 eV

  energy without entropy =    -1008.06879499  energy(sigma->0) =    -1008.06879499


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.8420: real time      1.8463
    TRIAL :  cpu time      1.8451: real time      1.8497
    CORREC:  cpu time      2.7042: real time      2.7106
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      6.9832: real time      7.0004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1469000E-04  ( 0.3688204E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2645621 magnetization      -0.0144461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.57854977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61480576
  PAW double counting   =     84514.88760851   -91952.78214231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.99836438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06880968 eV

  energy without entropy =    -1008.06880968  energy(sigma->0) =    -1008.06880968


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.4403: real time      0.4414
    SETDIJ:  cpu time      1.8599: real time      1.8643
    TRIAL :  cpu time      1.8913: real time      1.8960
    CORREC:  cpu time      2.7371: real time      2.7435
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0800: real time      7.0973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1459083E-04  ( 0.3647938E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2646425 magnetization      -0.0144446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.60759975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61672734
  PAW double counting   =     84514.83878460   -91952.73184957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.97271939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06882427 eV

  energy without entropy =    -1008.06882427  energy(sigma->0) =    -1008.06882427


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4480: real time      0.4491
    SETDIJ:  cpu time      1.8448: real time      1.8491
    TRIAL :  cpu time      1.8328: real time      1.8374
    CORREC:  cpu time      2.6943: real time      2.7006
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9713: real time      6.9883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1449372E-04  ( 0.3611052E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2647224 magnetization      -0.0144431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.63652877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61864157
  PAW double counting   =     84514.79010847   -91952.68170483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.94718770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06883876 eV

  energy without entropy =    -1008.06883876  energy(sigma->0) =    -1008.06883876


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4434: real time      0.4445
    SETDIJ:  cpu time      1.8325: real time      1.8368
    TRIAL :  cpu time      1.8377: real time      1.8423
    CORREC:  cpu time      2.7241: real time      2.7305
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9890: real time      7.0061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439828E-04  ( 0.3596658E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2648015 magnetization      -0.0144414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.66533895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62054861
  PAW double counting   =     84514.74157547   -91952.63170339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.92176740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06885316 eV

  energy without entropy =    -1008.06885316  energy(sigma->0) =    -1008.06885316


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4414: real time      0.4424
    SETDIJ:  cpu time      1.8382: real time      1.8425
    TRIAL :  cpu time      1.9036: real time      1.9083
    CORREC:  cpu time      2.7078: real time      2.7142
    CHARGE:  cpu time      0.1615: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.0533: real time      7.0706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429663E-04  ( 0.3591651E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2648800 magnetization      -0.0144398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.69402109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62244771
  PAW double counting   =     84514.69322168   -91952.58188198
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.89646628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06886746 eV

  energy without entropy =    -1008.06886746  energy(sigma->0) =    -1008.06886746


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4480
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8691: real time      1.8738
    CORREC:  cpu time      2.7016: real time      2.7079
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0330: real time      7.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419606E-04  ( 0.3601613E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2649578 magnetization      -0.0144380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.72257680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62433897
  PAW double counting   =     84514.64504515   -91952.53223864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.87128283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06888165 eV

  energy without entropy =    -1008.06888165  energy(sigma->0) =    -1008.06888165


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4427: real time      0.4438
    SETDIJ:  cpu time      1.8444: real time      1.8488
    TRIAL :  cpu time      1.8993: real time      1.9041
    CORREC:  cpu time      2.6880: real time      2.6944
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0259: real time      7.0430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409635E-04  ( 0.3626845E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2650349 magnetization      -0.0144362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.75100766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62622248
  PAW double counting   =     84514.59704475   -91952.48277223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.84621559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06889575 eV

  energy without entropy =    -1008.06889575  energy(sigma->0) =    -1008.06889575


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4592
    SETDIJ:  cpu time      1.8532: real time      1.8575
    TRIAL :  cpu time      1.8507: real time      1.8554
    CORREC:  cpu time      2.7246: real time      2.7310
    CHARGE:  cpu time      0.1598: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.0478: real time      7.0647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399817E-04  ( 0.3676650E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2651114 magnetization      -0.0144343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.77931627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62809844
  PAW double counting   =     84514.54921504   -91952.43347724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.82126221
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06890975 eV

  energy without entropy =    -1008.06890975  energy(sigma->0) =    -1008.06890975


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.5292: real time      0.5305
    SETDIJ:  cpu time      1.8387: real time      1.8430
    TRIAL :  cpu time      1.8545: real time      1.8591
    CORREC:  cpu time      2.6976: real time      2.7040
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0713: real time      7.0886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1390127E-04  ( 0.3762021E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2651873 magnetization      -0.0144323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.80750531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.62996702
  PAW double counting   =     84514.50154996   -91952.38434751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.79642031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06892365 eV

  energy without entropy =    -1008.06892365  energy(sigma->0) =    -1008.06892365


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4422
    SETDIJ:  cpu time      1.8790: real time      1.8845
    TRIAL :  cpu time      1.9757: real time      1.9807
    CORREC:  cpu time      2.7188: real time      2.7252
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.1774: real time      7.1961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380523E-04  ( 0.3887215E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2652626 magnetization      -0.0144302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.83557727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63182840
  PAW double counting   =     84514.45404457   -91952.33537806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.77168760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06893745 eV

  energy without entropy =    -1008.06893745  energy(sigma->0) =    -1008.06893745


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




--------------------------------------- Iteration      2( 151)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4458
    SETDIJ:  cpu time      1.8441: real time      1.8484
    TRIAL :  cpu time      1.8296: real time      1.8342
    CORREC:  cpu time      2.7330: real time      2.7395
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.0032: real time      7.0205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371015E-04  ( 0.4085417E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2653372 magnetization      -0.0144281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.86353473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63368278
  PAW double counting   =     84514.40669279   -91952.28656273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.74706179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06895116 eV

  energy without entropy =    -1008.06895116  energy(sigma->0) =    -1008.06895116


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




--------------------------------------- Iteration      2( 152)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4460
    SETDIJ:  cpu time      1.8569: real time      1.8613
    TRIAL :  cpu time      1.8575: real time      1.8621
    CORREC:  cpu time      2.6894: real time      2.6957
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0002: real time      7.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360882E-04  ( 0.4369605E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2654111 magnetization      -0.0144259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.89137233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63552957
  PAW double counting   =     84514.35952448   -91952.23793173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.72254726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06896477 eV

  energy without entropy =    -1008.06896477  energy(sigma->0) =    -1008.06896477


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




--------------------------------------- Iteration      2( 153)  ---------------------------------------


    POTLOK:  cpu time      0.4412: real time      0.4423
    SETDIJ:  cpu time      1.8895: real time      1.8940
    TRIAL :  cpu time      1.8513: real time      1.8559
    CORREC:  cpu time      2.7048: real time      2.7112
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.0596: real time      7.0766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1350728E-04  ( 0.4758672E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2654844 magnetization      -0.0144237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.91909159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63736887
  PAW double counting   =     84514.31253812   -91952.18948354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.69814265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06897828 eV

  energy without entropy =    -1008.06897828  energy(sigma->0) =    -1008.06897828


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




--------------------------------------- Iteration      2( 154)  ---------------------------------------


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.8340: real time      1.8383
    TRIAL :  cpu time      1.8606: real time      1.8653
    CORREC:  cpu time      2.7834: real time      2.7900
    CHARGE:  cpu time      0.1629: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.0834: real time      7.1008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1340648E-04  ( 0.5139612E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2655570 magnetization      -0.0144214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.94669469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63920083
  PAW double counting   =     84514.26572884   -91952.14121320
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.67384597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06899169 eV

  energy without entropy =    -1008.06899169  energy(sigma->0) =    -1008.06899169


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




--------------------------------------- Iteration      2( 155)  ---------------------------------------


    POTLOK:  cpu time      0.4430: real time      0.4440
    SETDIJ:  cpu time      1.8494: real time      1.8538
    TRIAL :  cpu time      1.8768: real time      1.8815
    CORREC:  cpu time      2.7516: real time      2.7582
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.0754: real time      7.0924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330909E-04  ( 0.5576927E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2656290 magnetization      -0.0144191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66207.97418353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64102557
  PAW double counting   =     84514.21909189   -91952.09311561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.64965582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06900500 eV

  energy without entropy =    -1008.06900500  energy(sigma->0) =    -1008.06900500


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




--------------------------------------- Iteration      2( 156)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8558: real time      1.8601
    TRIAL :  cpu time      1.8691: real time      1.8738
    CORREC:  cpu time      2.6975: real time      2.7039
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0243: real time      7.0414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1321381E-04  ( 0.6173678E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2657003 magnetization      -0.0144168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.00155874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64284316
  PAW double counting   =     84514.17262585   -91952.04518824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.62557274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06901821 eV

  energy without entropy =    -1008.06901821  energy(sigma->0) =    -1008.06901821


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




--------------------------------------- Iteration      2( 157)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4426
    SETDIJ:  cpu time      1.8413: real time      1.8456
    TRIAL :  cpu time      1.9082: real time      1.9130
    CORREC:  cpu time      2.7398: real time      2.7463
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0821: real time      7.0994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311113E-04  ( 0.6978949E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2657709 magnetization      -0.0144145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.02881008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64465277
  PAW double counting   =     84514.12636171   -91951.99746264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.60160558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06903132 eV

  energy without entropy =    -1008.06903132  energy(sigma->0) =    -1008.06903132


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




--------------------------------------- Iteration      2( 158)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8489: real time      1.8533
    TRIAL :  cpu time      1.8301: real time      1.8346
    CORREC:  cpu time      2.6978: real time      2.7041
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9694: real time      6.9865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1300864E-04  ( 0.7909369E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2658407 magnetization      -0.0144123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.05593783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64645442
  PAW double counting   =     84514.08029972   -91951.94993905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.57775410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06904433 eV

  energy without entropy =    -1008.06904433  energy(sigma->0) =    -1008.06904433


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




--------------------------------------- Iteration      2( 159)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4482
    SETDIJ:  cpu time      1.8614: real time      1.8658
    TRIAL :  cpu time      1.8580: real time      1.8627
    CORREC:  cpu time      2.6936: real time      2.7000
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0116: real time      7.0289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1290842E-04  ( 0.9092793E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2659099 magnetization      -0.0144101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.08294333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64824820
  PAW double counting   =     84514.03443680   -91951.90261432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.55401708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06905724 eV

  energy without entropy =    -1008.06905724  energy(sigma->0) =    -1008.06905724


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




--------------------------------------- Iteration      2( 160)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.8774: real time      1.8818
    TRIAL :  cpu time      1.8438: real time      1.8484
    CORREC:  cpu time      2.7113: real time      2.7177
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0285: real time      7.0457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280992E-04  ( 0.1050937E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2659783 magnetization      -0.0144079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.10982797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65003420
  PAW double counting   =     84513.98876953   -91951.85548497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.53039333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06907005 eV

  energy without entropy =    -1008.06907005  energy(sigma->0) =    -1008.06907005


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




--------------------------------------- Iteration      2( 161)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8410: real time      1.8453
    TRIAL :  cpu time      1.8350: real time      1.8396
    CORREC:  cpu time      2.6899: real time      2.6962
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9757: real time      6.9926

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271347E-04  ( 0.1240482E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2660461 magnetization      -0.0144058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.13659308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65181250
  PAW double counting   =     84513.94329477   -91951.80854780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.50688166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06908276 eV

  energy without entropy =    -1008.06908276  energy(sigma->0) =    -1008.06908276


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




--------------------------------------- Iteration      2( 162)  ---------------------------------------


    POTLOK:  cpu time      0.4713: real time      0.4725
    SETDIJ:  cpu time      1.8461: real time      1.8504
    TRIAL :  cpu time      1.8811: real time      1.8858
    CORREC:  cpu time      2.7049: real time      2.7113
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.0548: real time      7.0718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261856E-04  ( 0.1491648E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2661132 magnetization      -0.0144037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.16323997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65358321
  PAW double counting   =     84513.89800938   -91951.76179957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.48348093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06909538 eV

  energy without entropy =    -1008.06909538  energy(sigma->0) =    -1008.06909538


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




--------------------------------------- Iteration      2( 163)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8690: real time      1.8734
    TRIAL :  cpu time      1.8787: real time      1.8834
    CORREC:  cpu time      2.7147: real time      2.7211
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0695: real time      7.0866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252556E-04  ( 0.1787386E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2661796 magnetization      -0.0144016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.18977021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65534643
  PAW double counting   =     84513.85290756   -91951.71523445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.46018974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06910790 eV

  energy without entropy =    -1008.06910790  energy(sigma->0) =    -1008.06910790


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




--------------------------------------- Iteration      2( 164)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8618: real time      1.8662
    TRIAL :  cpu time      1.8958: real time      1.9005
    CORREC:  cpu time      2.7285: real time      2.7350
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0916: real time      7.1087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243530E-04  ( 0.2158148E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2662453 magnetization      -0.0143996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.21618547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65710228
  PAW double counting   =     84513.80798507   -91951.66884793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.43700680
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06912034 eV

  energy without entropy =    -1008.06912034  energy(sigma->0) =    -1008.06912034


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




--------------------------------------- Iteration      2( 165)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4436
    SETDIJ:  cpu time      1.8805: real time      1.8849
    TRIAL :  cpu time      1.8334: real time      1.8380
    CORREC:  cpu time      2.7765: real time      2.7831
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.1004: real time      7.1175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1234675E-04  ( 0.2538009E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2663104 magnetization      -0.0143976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.24248677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.65885081
  PAW double counting   =     84513.76324118   -91951.62263916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.41393125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06913269 eV

  energy without entropy =    -1008.06913269  energy(sigma->0) =    -1008.06913269


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




--------------------------------------- Iteration      2( 166)  ---------------------------------------


    POTLOK:  cpu time      0.5219: real time      0.5232
    SETDIJ:  cpu time      1.8362: real time      1.8406
    TRIAL :  cpu time      1.8310: real time      1.8356
    CORREC:  cpu time      2.7215: real time      2.7279
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0622: real time      7.0795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1226024E-04  ( 0.2853701E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2663749 magnetization      -0.0143956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.26867500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66059208
  PAW double counting   =     84513.71867454   -91951.57660677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.39096231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06914495 eV

  energy without entropy =    -1008.06914495  energy(sigma->0) =    -1008.06914495


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




--------------------------------------- Iteration      2( 167)  ---------------------------------------


    POTLOK:  cpu time      0.4442: real time      0.4452
    SETDIJ:  cpu time      1.8512: real time      1.8566
    TRIAL :  cpu time      1.9430: real time      1.9509
    CORREC:  cpu time      2.7178: real time      2.7243
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.1080: real time      7.1292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217583E-04  ( 0.3004791E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2664387 magnetization      -0.0143937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.29475127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66232617
  PAW double counting   =     84513.67428202   -91951.53074752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.36809903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06915712 eV

  energy without entropy =    -1008.06915712  energy(sigma->0) =    -1008.06915712


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




--------------------------------------- Iteration      2( 168)  ---------------------------------------


    POTLOK:  cpu time      0.4496: real time      0.4506
    SETDIJ:  cpu time      1.8566: real time      1.8610
    TRIAL :  cpu time      1.8329: real time      1.8375
    CORREC:  cpu time      2.6981: real time      2.7045
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      6.9889: real time      7.0062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1209450E-04  ( 0.3165427E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2665018 magnetization      -0.0143918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.32071803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66405326
  PAW double counting   =     84513.63005561   -91951.48505327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.34533928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06916922 eV

  energy without entropy =    -1008.06916922  energy(sigma->0) =    -1008.06916922


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




--------------------------------------- Iteration      2( 169)  ---------------------------------------


    POTLOK:  cpu time      0.4455: real time      0.4466
    SETDIJ:  cpu time      1.8395: real time      1.8439
    TRIAL :  cpu time      1.8553: real time      1.8599
    CORREC:  cpu time      2.6952: real time      2.7016
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      6.9867: real time      7.0039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201351E-04  ( 0.3235290E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2665643 magnetization      -0.0143899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.34657532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66577334
  PAW double counting   =     84513.58599612   -91951.43952482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.32268306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06918123 eV

  energy without entropy =    -1008.06918123  energy(sigma->0) =    -1008.06918123


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




--------------------------------------- Iteration      2( 170)  ---------------------------------------


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8509: real time      1.8553
    TRIAL :  cpu time      1.8413: real time      1.8460
    CORREC:  cpu time      2.7153: real time      2.7217
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.0079: real time      7.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193359E-04  ( 0.3290856E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2666262 magnetization      -0.0143880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.37232362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66748644
  PAW double counting   =     84513.54210233   -91951.39416089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.30012993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06919316 eV

  energy without entropy =    -1008.06919316  energy(sigma->0) =    -1008.06919316


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




--------------------------------------- Iteration      2( 171)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4517
    SETDIJ:  cpu time      1.8635: real time      1.8679
    TRIAL :  cpu time      1.8339: real time      1.8385
    CORREC:  cpu time      2.7625: real time      2.7690
    CHARGE:  cpu time      0.1830: real time      0.1834
    --------------------------------------------
      LOOP:  cpu time      7.0946: real time      7.1120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185582E-04  ( 0.3334778E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2666875 magnetization      -0.0143862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.39796549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66919277
  PAW double counting   =     84513.49836361   -91951.34895068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.27767773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06920502 eV

  energy without entropy =    -1008.06920502  energy(sigma->0) =    -1008.06920502


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




--------------------------------------- Iteration      2( 172)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.9122: real time      1.9170
    CORREC:  cpu time      2.6940: real time      2.7004
    CHARGE:  cpu time      0.1802: real time      0.1807
    --------------------------------------------
      LOOP:  cpu time      7.0907: real time      7.1078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1177895E-04  ( 0.3192992E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2667481 magnetization      -0.0143844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.42350179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67089236
  PAW double counting   =     84513.45477917   -91951.30389334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.25532570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06921680 eV

  energy without entropy =    -1008.06921680  energy(sigma->0) =    -1008.06921680


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




--------------------------------------- Iteration      2( 173)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4716
    SETDIJ:  cpu time      1.8615: real time      1.8659
    TRIAL :  cpu time      1.8558: real time      1.8605
    CORREC:  cpu time      2.7126: real time      2.7190
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0518: real time      7.0689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170387E-04  ( 0.3225690E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2668082 magnetization      -0.0143827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.44893395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67258534
  PAW double counting   =     84513.41134475   -91951.25898454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.23307261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06922850 eV

  energy without entropy =    -1008.06922850  energy(sigma->0) =    -1008.06922850


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




--------------------------------------- Iteration      2( 174)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4485
    SETDIJ:  cpu time      1.8505: real time      1.8549
    TRIAL :  cpu time      1.9299: real time      1.9347
    CORREC:  cpu time      2.7459: real time      2.7524
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.1282: real time      7.1454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162950E-04  ( 0.3314248E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2668676 magnetization      -0.0143809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.47426339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67427180
  PAW double counting   =     84513.36805595   -91951.21421976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.21091723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06924013 eV

  energy without entropy =    -1008.06924013  energy(sigma->0) =    -1008.06924013


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




--------------------------------------- Iteration      2( 175)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.8420: real time      1.8463
    TRIAL :  cpu time      1.8333: real time      1.8379
    CORREC:  cpu time      2.7795: real time      2.7861
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0502: real time      7.0674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155658E-04  ( 0.3366086E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2669265 magnetization      -0.0143792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.49949109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67595182
  PAW double counting   =     84513.32490759   -91951.16959308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.18885943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06925169 eV

  energy without entropy =    -1008.06925169  energy(sigma->0) =    -1008.06925169


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




--------------------------------------- Iteration      2( 176)  ---------------------------------------


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8560: real time      1.8604
    TRIAL :  cpu time      1.8567: real time      1.8614
    CORREC:  cpu time      2.7301: real time      2.7365
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0386: real time      7.0560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1148514E-04  ( 0.3366690E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2669848 magnetization      -0.0143775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.52461838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67762551
  PAW double counting   =     84513.28189471   -91951.12509927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.16689825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06926317 eV

  energy without entropy =    -1008.06926317  energy(sigma->0) =    -1008.06926317


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




--------------------------------------- Iteration      2( 177)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4500
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.8473: real time      1.8520
    CORREC:  cpu time      2.6853: real time      2.6917
    CHARGE:  cpu time      0.1512: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0020: real time      7.0193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141532E-04  ( 0.3477471E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2670425 magnetization      -0.0143758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.54964633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67929296
  PAW double counting   =     84513.23901247   -91951.08073297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.14503323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06927459 eV

  energy without entropy =    -1008.06927459  energy(sigma->0) =    -1008.06927459


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




--------------------------------------- Iteration      2( 178)  ---------------------------------------


    POTLOK:  cpu time      0.4487: real time      0.4498
    SETDIJ:  cpu time      1.8393: real time      1.8437
    TRIAL :  cpu time      1.8535: real time      1.8581
    CORREC:  cpu time      2.6868: real time      2.6932
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      6.9795: real time      6.9966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134616E-04  ( 0.3498629E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2670996 magnetization      -0.0143742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.57457620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68095426
  PAW double counting   =     84513.19625792   -91951.03649121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.12326320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06928594 eV

  energy without entropy =    -1008.06928594  energy(sigma->0) =    -1008.06928594


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




--------------------------------------- Iteration      2( 179)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8407: real time      1.8451
    TRIAL :  cpu time      1.8643: real time      1.8689
    CORREC:  cpu time      2.7067: real time      2.7131
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.0195: real time      7.0369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127823E-04  ( 0.3485261E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2671562 magnetization      -0.0143725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.59940931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68260948
  PAW double counting   =     84513.15362799   -91950.99237094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.10158693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06929721 eV

  energy without entropy =    -1008.06929721  energy(sigma->0) =    -1008.06929721


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




--------------------------------------- Iteration      2( 180)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.8558: real time      1.8602
    TRIAL :  cpu time      1.8660: real time      1.8707
    CORREC:  cpu time      2.7222: real time      2.7286
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.0486: real time      7.0657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121160E-04  ( 0.3490377E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2672122 magnetization      -0.0143709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.62414736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68425876
  PAW double counting   =     84513.11111801   -91950.94836788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.08000246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06930843 eV

  energy without entropy =    -1008.06930843  energy(sigma->0) =    -1008.06930843


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




--------------------------------------- Iteration      2( 181)  ---------------------------------------


    POTLOK:  cpu time      0.4416: real time      0.4426
    SETDIJ:  cpu time      1.8607: real time      1.8651
    TRIAL :  cpu time      1.8803: real time      1.8850
    CORREC:  cpu time      2.7549: real time      2.7614
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.0904: real time      7.1076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114614E-04  ( 0.3552271E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2672677 magnetization      -0.0143694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.64879180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68590220
  PAW double counting   =     84513.06872258   -91950.90447630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.05850875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06931957 eV

  energy without entropy =    -1008.06931957  energy(sigma->0) =    -1008.06931957


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




--------------------------------------- Iteration      2( 182)  ---------------------------------------


    POTLOK:  cpu time      0.4483: real time      0.4494
    SETDIJ:  cpu time      1.8455: real time      1.8498
    TRIAL :  cpu time      1.8326: real time      1.8373
    CORREC:  cpu time      2.7573: real time      2.7638
    CHARGE:  cpu time      0.1925: real time      0.1929
    --------------------------------------------
      LOOP:  cpu time      7.0771: real time      7.0946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1108181E-04  ( 0.3642760E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2673227 magnetization      -0.0143678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.67334425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68753993
  PAW double counting   =     84513.02643602   -91950.86069048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.03710438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06933065 eV

  energy without entropy =    -1008.06933065  energy(sigma->0) =    -1008.06933065


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




--------------------------------------- Iteration      2( 183)  ---------------------------------------


    POTLOK:  cpu time      0.5326: real time      0.5338
    SETDIJ:  cpu time      1.8384: real time      1.8427
    TRIAL :  cpu time      1.8487: real time      1.8533
    CORREC:  cpu time      2.6942: real time      2.7006
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0652: real time      7.0826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101874E-04  ( 0.3713088E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2673772 magnetization      -0.0143663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.69780639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.68917207
  PAW double counting   =     84512.98425230   -91950.81700428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21864.01578788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06934167 eV

  energy without entropy =    -1008.06934167  energy(sigma->0) =    -1008.06934167


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




--------------------------------------- Iteration      2( 184)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8510: real time      1.8553
    TRIAL :  cpu time      1.9110: real time      1.9159
    CORREC:  cpu time      2.6935: real time      2.6998
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0512: real time      7.0683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095692E-04  ( 0.3791537E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2674311 magnetization      -0.0143648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.72217983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69079875
  PAW double counting   =     84512.94216632   -91950.77341260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.99455777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06935263 eV

  energy without entropy =    -1008.06935263  energy(sigma->0) =    -1008.06935263


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




--------------------------------------- Iteration      2( 185)  ---------------------------------------


    POTLOK:  cpu time      0.4632: real time      0.4643
    SETDIJ:  cpu time      1.8456: real time      1.8499
    TRIAL :  cpu time      1.8387: real time      1.8433
    CORREC:  cpu time      2.6996: real time      2.7060
    CHARGE:  cpu time      0.1521: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.0003: real time      7.0172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089631E-04  ( 0.3785414E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2674846 magnetization      -0.0143633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.74646624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69242009
  PAW double counting   =     84512.90017228   -91950.72990959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.97341257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06936353 eV

  energy without entropy =    -1008.06936353  energy(sigma->0) =    -1008.06936353


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




--------------------------------------- Iteration      2( 186)  ---------------------------------------


    POTLOK:  cpu time      0.4489: real time      0.4500
    SETDIJ:  cpu time      1.8764: real time      1.8809
    TRIAL :  cpu time      1.8504: real time      1.8550
    CORREC:  cpu time      2.7067: real time      2.7131
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.0343: real time      7.0512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083726E-04  ( 0.3316180E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2675375 magnetization      -0.0143618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.77066744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69403623
  PAW double counting   =     84512.85826332   -91950.68648831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.95235067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06937436 eV

  energy without entropy =    -1008.06937436  energy(sigma->0) =    -1008.06937436


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




--------------------------------------- Iteration      2( 187)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4476
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8477: real time      1.8524
    CORREC:  cpu time      2.7291: real time      2.7356
    CHARGE:  cpu time      0.1794: real time      0.1798
    --------------------------------------------
      LOOP:  cpu time      7.0732: real time      7.0903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078071E-04  ( 0.2887422E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2675901 magnetization      -0.0143604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.79478532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69564731
  PAW double counting   =     84512.81643200   -91950.64314123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.93137041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06938514 eV

  energy without entropy =    -1008.06938514  energy(sigma->0) =    -1008.06938514


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




--------------------------------------- Iteration      2( 188)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4533
    SETDIJ:  cpu time      1.8657: real time      1.8701
    TRIAL :  cpu time      1.9004: real time      1.9052
    CORREC:  cpu time      2.7512: real time      2.7577
    CHARGE:  cpu time      0.1749: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      7.1454: real time      7.1630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072579E-04  ( 0.2470968E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2676421 magnetization      -0.0143590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.81882186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69725351
  PAW double counting   =     84512.77467042   -91950.59986035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.91047009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06939587 eV

  energy without entropy =    -1008.06939587  energy(sigma->0) =    -1008.06939587


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




--------------------------------------- Iteration      2( 189)  ---------------------------------------


    POTLOK:  cpu time      0.4429: real time      0.4439
    SETDIJ:  cpu time      1.8404: real time      1.8448
    TRIAL :  cpu time      1.8976: real time      1.9023
    CORREC:  cpu time      2.7065: real time      2.7129
    CHARGE:  cpu time      0.1529: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.0416: real time      7.0586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067265E-04  ( 0.2104008E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2676938 magnetization      -0.0143576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.84277902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69885497
  PAW double counting   =     84512.73297044   -91950.55663745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.88964798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06940654 eV

  energy without entropy =    -1008.06940654  energy(sigma->0) =    -1008.06940654


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




--------------------------------------- Iteration      2( 190)  ---------------------------------------


    POTLOK:  cpu time      0.4840: real time      0.4851
    SETDIJ:  cpu time      1.8641: real time      1.8685
    TRIAL :  cpu time      1.8356: real time      1.8402
    CORREC:  cpu time      2.7350: real time      2.7414
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.0705: real time      7.0879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1062130E-04  ( 0.1839401E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2677450 magnetization      -0.0143562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.86665874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70045184
  PAW double counting   =     84512.69132366   -91950.51346403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.86890239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06941716 eV

  energy without entropy =    -1008.06941716  energy(sigma->0) =    -1008.06941716


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




--------------------------------------- Iteration      2( 191)  ---------------------------------------


    POTLOK:  cpu time      0.4433: real time      0.4444
    SETDIJ:  cpu time      1.8865: real time      1.8910
    TRIAL :  cpu time      1.9176: real time      1.9225
    CORREC:  cpu time      2.7423: real time      2.7488
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.1411: real time      7.1587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057138E-04  ( 0.1621307E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2677958 magnetization      -0.0143548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.89046314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70204432
  PAW double counting   =     84512.64972068   -91950.47033058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.84823152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06942773 eV

  energy without entropy =    -1008.06942773  energy(sigma->0) =    -1008.06942773


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




--------------------------------------- Iteration      2( 192)  ---------------------------------------


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8824: real time      1.8868
    TRIAL :  cpu time      1.8335: real time      1.8381
    CORREC:  cpu time      2.7228: real time      2.7293
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0348: real time      7.0520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1052272E-04  ( 0.1495117E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2678461 magnetization      -0.0143534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.91419393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70363251
  PAW double counting   =     84512.60815558   -91950.42723112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.82763381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06943826 eV

  energy without entropy =    -1008.06943826  energy(sigma->0) =    -1008.06943826


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




--------------------------------------- Iteration      2( 193)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4428
    SETDIJ:  cpu time      1.8543: real time      1.8587
    TRIAL :  cpu time      1.8633: real time      1.8680
    CORREC:  cpu time      2.7174: real time      2.7238
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.0292: real time      7.0463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046911E-04  ( 0.1391918E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2678960 magnetization      -0.0143519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.93784597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70521590
  PAW double counting   =     84512.56667641   -91950.38421472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.80711284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06944873 eV

  energy without entropy =    -1008.06944873  energy(sigma->0) =    -1008.06944873


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




--------------------------------------- Iteration      2( 194)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8581: real time      1.8625
    TRIAL :  cpu time      1.8555: real time      1.8602
    CORREC:  cpu time      2.7271: real time      2.7335
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0418: real time      7.0590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041590E-04  ( 0.1311957E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2679454 magnetization      -0.0143503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.96142009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70679452
  PAW double counting   =     84512.52528481   -91950.34128316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.78666771
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06945914 eV

  energy without entropy =    -1008.06945914  energy(sigma->0) =    -1008.06945914


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




--------------------------------------- Iteration      2( 195)  ---------------------------------------


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8912: real time      1.8957
    TRIAL :  cpu time      1.8339: real time      1.8385
    CORREC:  cpu time      2.7180: real time      2.7244
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.0381: real time      7.0554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036395E-04  ( 0.1246219E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2679944 magnetization      -0.0143487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66208.98491836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70836853
  PAW double counting   =     84512.48397291   -91950.29842852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.76629657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06946951 eV

  energy without entropy =    -1008.06946951  energy(sigma->0) =    -1008.06946951


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




--------------------------------------- Iteration      2( 196)  ---------------------------------------


    POTLOK:  cpu time      0.4501: real time      0.4511
    SETDIJ:  cpu time      1.8525: real time      1.8568
    TRIAL :  cpu time      1.8746: real time      1.8793
    CORREC:  cpu time      2.7294: real time      2.7358
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.0581: real time      7.0754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031335E-04  ( 0.1202470E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2680430 magnetization      -0.0143469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66209.00834291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70993811
  PAW double counting   =     84512.44273253   -91950.25564255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.74599750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06947982 eV

  energy without entropy =    -1008.06947982  energy(sigma->0) =    -1008.06947982


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




--------------------------------------- Iteration      2( 197)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8501: real time      1.8544
    TRIAL :  cpu time      1.8990: real time      1.9038
    CORREC:  cpu time      2.7381: real time      2.7445
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0955: real time      7.1128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026395E-04  ( 0.1183385E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2680911 magnetization      -0.0143451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66209.03169595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71150342
  PAW double counting   =     84512.40155516   -91950.21291670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.72576852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06949008 eV

  energy without entropy =    -1008.06949008  energy(sigma->0) =    -1008.06949008


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




--------------------------------------- Iteration      2( 198)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8494: real time      1.8537
    TRIAL :  cpu time      1.8660: real time      1.8706
    CORREC:  cpu time      2.7213: real time      2.7277
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.0331: real time      7.0504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020983E-04  ( 0.1191863E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2681387 magnetization      -0.0143433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66209.05497118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71306394
  PAW double counting   =     84512.36046633   -91950.17027695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.70561495
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06950029 eV

  energy without entropy =    -1008.06950029  energy(sigma->0) =    -1008.06950029


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




--------------------------------------- Iteration      2( 199)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.8772: real time      1.8816
    TRIAL :  cpu time      1.8337: real time      1.8383
    CORREC:  cpu time      2.7208: real time      2.7272
    CHARGE:  cpu time      0.1579: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.0393: real time      7.0564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1015457E-04  ( 0.1208663E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2681859 magnetization      -0.0143414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66209.07816756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71461954
  PAW double counting   =     84512.31947072   -91950.12772810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.68553755
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06951045 eV

  energy without entropy =    -1008.06951045  energy(sigma->0) =    -1008.06951045


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




--------------------------------------- Iteration      2( 200)  ---------------------------------------


    POTLOK:  cpu time      0.5262: real time      0.5274
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      1.8735: real time      1.8782
    CORREC:  cpu time      2.7309: real time      2.7373
    EDDIAG:  cpu time      0.4996: real time      0.5008
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6347: real time      7.6534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010022E-04  ( 0.1252752E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2682325 magnetization      -0.0143396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88589877
  Ewald energy   TEWEN  =     -3248.37490788
  -Hartree energ DENC   =    -66209.10128664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.71617036
  PAW double counting   =     84512.27856253   -91950.08526439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21863.66553490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06952055 eV

  energy without entropy =    -1008.06952055  energy(sigma->0) =    -1008.06952055


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


  average scaling for gradient   0.3335


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.7475       2 -53.8107       3 -54.1134       4 -54.1696       5 -52.6844
       6 -51.6969       7 -51.7858       8 -52.0596       9 -51.6380      10-106.2392
      11-105.8329      12-105.4856      13-106.3173      14-105.4503      15-106.0248
      16-104.7837      17-105.6869      18-105.3071      19-105.6016      20-105.7220
      21-105.4959      22-104.6408      23-105.5566      24 -84.9268      25 -85.6284
      26 -85.2641      27 -86.0135      28 -85.3319      29 -84.3988      30 -85.1639
      31 -85.2352      32 -86.0720      33 -85.4457      34 -85.5525      35 -84.9967
      36 -85.0391      37 -85.4817      38-125.3445      39-125.6630      40-126.2859
      41-123.5539      42-125.4501      43-126.7819      44-125.2586      45-125.6187
      46-125.9465      47-125.4570      48-125.4174      49-123.8569      50-124.0980
      51-126.8484      52-123.4327      53-125.6250      54-125.3155      55-125.7599
      56-125.0783      57-125.7720      58-125.4064      59-123.4146      60-125.3684
      61-126.7273      62-123.8917      63-125.8461      64-125.4333      65-123.3905
      66-126.3022      67-123.7426      68-125.3144      69-125.5131      70-126.7294
      71-125.3548      72-125.6142      73-125.5785      74-125.0849      75-125.6359
      76-125.4671      77-125.0698      78-125.9989      79-125.9053      80-125.5588
      81-125.5168      82-125.7522      83-125.1326      84-125.1954      85-125.4815
      86-125.0745      87-125.1062      88-124.5873      89-125.3194      90-125.6030
      91-125.0686      92-125.3178      93-126.7201      94-125.2717      95-123.9371
      96-125.8897      97-125.5044      98-125.4262      99-123.6313     100-123.6457
     101-123.7931     102-126.3131     103-123.7047     104-125.4660     105-126.5417
     106-126.5535     107-125.9645     108-125.5215     109-124.9073
 
 
 
 E-fermi :  -0.4655     XC(G=0):  -6.4763     alpha+bet : -5.9218

 Fermi energy:        -0.4655083496

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1160      1.00000
      2    -140.0592      1.00000
      3    -139.7586      1.00000
      4    -138.6256      1.00000
      5    -137.9998      1.00000
      6    -137.7233      1.00000
      7    -137.6307      1.00000
      8    -137.5749      1.00000
      9    -115.1138      1.00000
     10    -107.1420      1.00000
     11    -107.0647      1.00000
     12    -106.8497      1.00000
     13    -106.6585      1.00000
     14    -106.5454      1.00000
     15    -106.5118      1.00000
     16    -106.4257      1.00000
     17    -106.3815      1.00000
     18    -106.3196      1.00000
     19    -106.3082      1.00000
     20    -106.2737      1.00000
     21    -106.1312      1.00000
     22    -105.6088      1.00000
     23    -105.4628      1.00000
     24     -94.3667      1.00000
     25     -94.3504      1.00000
     26     -94.3105      1.00000
     27     -94.2904      1.00000
     28     -94.2822      1.00000
     29     -94.2295      1.00000
     30     -93.9989      1.00000
     31     -93.9856      1.00000
     32     -93.9381      1.00000
     33     -92.8852      1.00000
     34     -92.8508      1.00000
     35     -92.7850      1.00000
     36     -92.2443      1.00000
     37     -92.2073      1.00000
     38     -92.1904      1.00000
     39     -91.9577      1.00000
     40     -91.9369      1.00000
     41     -91.9238      1.00000
     42     -91.8887      1.00000
     43     -91.8347      1.00000
     44     -91.8324      1.00000
     45     -91.8148      1.00000
     46     -91.7717      1.00000
     47     -91.7600      1.00000
     48     -71.1197      1.00000
     49     -71.0225      1.00000
     50     -70.8840      1.00000
     51     -66.8983      1.00000
     52     -66.8654      1.00000
     53     -66.8481      1.00000
     54     -66.8066      1.00000
     55     -66.7942      1.00000
     56     -66.7778      1.00000
     57     -66.5913      1.00000
     58     -66.5735      1.00000
     59     -66.5700      1.00000
     60     -66.4007      1.00000
     61     -66.3846      1.00000
     62     -66.3722      1.00000
     63     -66.3041      1.00000
     64     -66.2766      1.00000
     65     -66.2649      1.00000
     66     -66.2496      1.00000
     67     -66.2401      1.00000
     68     -66.2022      1.00000
     69     -66.1816      1.00000
     70     -66.1573      1.00000
     71     -66.1362      1.00000
     72     -66.1211      1.00000
     73     -66.1205      1.00000
     74     -66.0716      1.00000
     75     -66.0693      1.00000
     76     -66.0645      1.00000
     77     -66.0523      1.00000
     78     -66.0498      1.00000
     79     -66.0352      1.00000
     80     -66.0177      1.00000
     81     -66.0112      1.00000
     82     -65.9950      1.00000
     83     -65.9596      1.00000
     84     -65.8883      1.00000
     85     -65.8609      1.00000
     86     -65.8293      1.00000
     87     -65.3811      1.00000
     88     -65.3337      1.00000
     89     -65.2934      1.00000
     90     -65.2316      1.00000
     91     -65.1940      1.00000
     92     -65.1477      1.00000
     93     -25.6225      1.00000
     94     -25.3083      1.00000
     95     -25.0481      1.00000
     96     -24.9890      1.00000
     97     -24.8971      1.00000
     98     -24.8393      1.00000
     99     -24.6965      1.00000
    100     -24.6717      1.00000
    101     -24.5588      1.00000
    102     -24.4157      1.00000
    103     -24.3648      1.00000
    104     -24.3421      1.00000
    105     -24.1783      1.00000
    106     -23.8721      1.00000
    107     -23.4853      1.00000
    108     -23.3283      1.00000
    109     -23.2448      1.00000
    110     -23.1741      1.00000
    111     -22.9521      1.00000
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    520       9.4613      0.00000
 Fermi energy:        -0.4655083496

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1160      1.00000
      2    -140.0591      1.00000
      3    -139.7586      1.00000
      4    -138.6256      1.00000
      5    -137.9999      1.00000
      6    -137.7233      1.00000
      7    -137.6307      1.00000
      8    -137.5750      1.00000
      9    -115.1141      1.00000
     10    -107.1420      1.00000
     11    -107.0647      1.00000
     12    -106.8497      1.00000
     13    -106.6585      1.00000
     14    -106.5454      1.00000
     15    -106.5132      1.00000
     16    -106.4257      1.00000
     17    -106.3816      1.00000
     18    -106.3196      1.00000
     19    -106.3082      1.00000
     20    -106.2737      1.00000
     21    -106.1313      1.00000
     22    -105.6088      1.00000
     23    -105.4630      1.00000
     24     -94.3667      1.00000
     25     -94.3504      1.00000
     26     -94.3105      1.00000
     27     -94.2904      1.00000
     28     -94.2822      1.00000
     29     -94.2295      1.00000
     30     -93.9989      1.00000
     31     -93.9856      1.00000
     32     -93.9381      1.00000
     33     -92.8851      1.00000
     34     -92.8507      1.00000
     35     -92.7848      1.00000
     36     -92.2444      1.00000
     37     -92.2075      1.00000
     38     -92.1906      1.00000
     39     -91.9576      1.00000
     40     -91.9369      1.00000
     41     -91.9238      1.00000
     42     -91.8887      1.00000
     43     -91.8347      1.00000
     44     -91.8324      1.00000
     45     -91.8149      1.00000
     46     -91.7718      1.00000
     47     -91.7600      1.00000
     48     -71.1202      1.00000
     49     -71.0227      1.00000
     50     -70.8842      1.00000
     51     -66.8983      1.00000
     52     -66.8654      1.00000
     53     -66.8481      1.00000
     54     -66.8066      1.00000
     55     -66.7942      1.00000
     56     -66.7778      1.00000
     57     -66.5913      1.00000
     58     -66.5735      1.00000
     59     -66.5700      1.00000
     60     -66.4007      1.00000
     61     -66.3846      1.00000
     62     -66.3722      1.00000
     63     -66.3041      1.00000
     64     -66.2766      1.00000
     65     -66.2670      1.00000
     66     -66.2533      1.00000
     67     -66.2401      1.00000
     68     -66.2037      1.00000
     69     -66.1816      1.00000
     70     -66.1573      1.00000
     71     -66.1362      1.00000
     72     -66.1211      1.00000
     73     -66.1205      1.00000
     74     -66.0716      1.00000
     75     -66.0700      1.00000
     76     -66.0645      1.00000
     77     -66.0523      1.00000
     78     -66.0498      1.00000
     79     -66.0353      1.00000
     80     -66.0177      1.00000
     81     -66.0112      1.00000
     82     -65.9950      1.00000
     83     -65.9596      1.00000
     84     -65.8883      1.00000
     85     -65.8610      1.00000
     86     -65.8293      1.00000
     87     -65.3811      1.00000
     88     -65.3337      1.00000
     89     -65.2935      1.00000
     90     -65.2325      1.00000
     91     -65.1937      1.00000
     92     -65.1478      1.00000
     93     -25.6227      1.00000
     94     -25.3085      1.00000
     95     -25.0481      1.00000
     96     -24.9891      1.00000
     97     -24.8972      1.00000
     98     -24.8393      1.00000
     99     -24.6966      1.00000
    100     -24.6723      1.00000
    101     -24.5593      1.00000
    102     -24.4157      1.00000
    103     -24.3670      1.00000
    104     -24.3427      1.00000
    105     -24.1783      1.00000
    106     -23.8722      1.00000
    107     -23.6936      1.00000
    108     -23.3327      1.00000
    109     -23.2448      1.00000
    110     -23.1749      1.00000
    111     -22.9525      1.00000
    112     -22.9148      1.00000
    113     -22.7983      1.00000
    114     -22.7885      1.00000
    115     -22.6859      1.00000
    116     -22.6686      1.00000
    117     -22.6221      1.00000
    118     -22.6010      1.00000
    119     -22.5109      1.00000
    120     -22.4850      1.00000
    121     -22.3714      1.00000
    122     -22.3370      1.00000
    123     -22.3259      1.00000
    124     -22.3002      1.00000
    125     -22.2453      1.00000
    126     -22.2282      1.00000
    127     -22.1858      1.00000
    128     -22.1659      1.00000
    129     -22.1529      1.00000
    130     -22.0758      1.00000
    131     -22.0540      1.00000
    132     -22.0513      1.00000
    133     -22.0440      1.00000
    134     -22.0207      1.00000
    135     -21.9933      1.00000
    136     -21.9833      1.00000
    137     -21.9658      1.00000
    138     -21.9427      1.00000
    139     -21.9347      1.00000
    140     -21.8974      1.00000
    141     -21.8885      1.00000
    142     -21.8700      1.00000
    143     -21.8524      1.00000
    144     -21.8384      1.00000
    145     -21.8172      1.00000
    146     -21.7921      1.00000
    147     -21.7694      1.00000
    148     -21.7102      1.00000
    149     -21.6764      1.00000
    150     -21.6207      1.00000
    151     -21.5732      1.00000
    152     -20.8304      1.00000
    153     -20.5707      1.00000
    154     -20.5501      1.00000
    155     -20.4062      1.00000
    156     -20.1272      1.00000
    157     -20.0980      1.00000
    158     -19.9099      1.00000
    159     -19.8774      1.00000
    160     -19.8335      1.00000
    161     -19.8294      1.00000
    162     -19.7174      1.00000
    163     -19.6653      1.00000
    164     -19.5011      1.00000
    165     -14.0728      1.00000
    166     -13.2973      1.00000
    167     -13.2147      1.00000
    168     -12.9766      1.00000
    169     -12.6942      1.00000
    170     -12.4241      1.00000
    171     -12.2405      1.00000
    172     -12.1715      1.00000
    173     -12.0868      1.00000
    174     -11.8712      1.00000
    175     -11.8161      1.00000
    176     -11.6982      1.00000
    177     -11.6702      1.00000
    178     -11.4429      1.00000
    179     -11.4255      1.00000
    180     -10.8276      1.00000
    181     -10.7641      1.00000
    182     -10.7241      1.00000
    183     -10.6064      1.00000
    184     -10.4610      1.00000
    185     -10.3575      1.00000
    186     -10.2544      1.00000
    187     -10.2140      1.00000
    188     -10.1093      1.00000
    189     -10.0703      1.00000
    190      -9.9654      1.00000
    191      -9.8891      1.00000
    192      -9.8017      1.00000
    193      -9.7690      1.00000
    194      -9.6545      1.00000
    195      -9.6117      1.00000
    196      -9.4716      1.00000
    197      -9.4257      1.00000
    198      -9.3854      1.00000
    199      -9.3331      1.00000
    200      -9.3111      1.00000
    201      -9.2643      1.00000
    202      -9.2182      1.00000
    203      -9.1622      1.00000
    204      -9.0986      1.00000
    205      -9.0403      1.00000
    206      -9.0139      1.00000
    207      -8.9850      1.00000
    208      -8.9377      1.00000
    209      -8.8925      1.00000
    210      -8.8668      1.00000
    211      -8.8441      1.00000
    212      -8.8205      1.00000
    213      -8.7479      1.00000
    214      -8.7205      1.00000
    215      -8.6494      1.00000
    216      -8.6343      1.00000
    217      -8.6144      1.00000
    218      -8.5062      1.00000
    219      -8.4586      1.00000
    220      -8.4250      1.00000
    221      -8.3254      1.00000
    222      -8.2836      1.00000
    223      -8.2435      1.00000
    224      -7.9011      1.00000
    225      -7.6876      1.00000
    226      -7.5478      1.00000
    227      -7.4907      1.00000
    228      -7.4654      1.00000
    229      -7.4421      1.00000
    230      -7.3556      1.00000
    231      -7.2980      1.00000
    232      -7.2176      1.00000
    233      -7.1830      1.00000
    234      -7.1154      1.00000
    235      -7.0913      1.00000
    236      -7.0289      1.00000
    237      -6.9071      1.00000
    238      -6.8900      1.00000
    239      -6.8771      1.00000
    240      -6.7469      1.00000
    241      -6.7297      1.00000
    242      -6.7086      1.00000
    243      -6.6656      1.00000
    244      -6.6261      1.00000
    245      -6.5977      1.00000
    246      -6.5704      1.00000
    247      -6.5345      1.00000
    248      -6.5043      1.00000
    249      -6.4998      1.00000
    250      -6.4858      1.00000
    251      -6.4664      1.00000
    252      -6.4199      1.00000
    253      -6.3914      1.00000
    254      -6.3900      1.00000
    255      -6.3608      1.00000
    256      -6.3482      1.00000
    257      -6.3149      1.00000
    258      -6.2643      1.00000
    259      -6.2338      1.00000
    260      -6.1714      1.00000
    261      -6.1255      1.00000
    262      -6.1044      1.00000
    263      -6.0958      1.00000
    264      -6.0669      1.00000
    265      -6.0189      1.00000
    266      -5.9767      1.00000
    267      -5.9536      1.00000
    268      -5.9248      1.00000
    269      -5.9022      1.00000
    270      -5.9013      1.00000
    271      -5.8494      1.00000
    272      -5.8249      1.00000
    273      -5.7967      1.00000
    274      -5.7664      1.00000
    275      -5.7193      1.00000
    276      -5.7048      1.00000
    277      -5.6706      1.00000
    278      -5.5840      1.00000
    279      -5.5600      1.00000
    280      -5.5205      1.00000
    281      -5.5020      1.00000
    282      -5.4920      1.00000
    283      -5.4702      1.00000
    284      -5.4420      1.00000
    285      -5.4277      1.00000
    286      -5.4144      1.00000
    287      -5.3918      1.00000
    288      -5.3559      1.00000
    289      -5.3154      1.00000
    290      -5.3002      1.00000
    291      -5.2813      1.00000
    292      -5.2538      1.00000
    293      -5.2278      1.00000
    294      -5.2118      1.00000
    295      -5.1962      1.00000
    296      -5.1792      1.00000
    297      -5.1530      1.00000
    298      -5.1378      1.00000
    299      -5.1299      1.00000
    300      -5.1134      1.00000
    301      -5.0852      1.00000
    302      -5.0580      1.00000
    303      -5.0151      1.00000
    304      -4.9943      1.00000
    305      -4.9670      1.00000
    306      -4.9273      1.00000
    307      -4.8728      1.00000
    308      -4.7900      1.00000
    309      -4.7741      1.00000
    310      -4.7391      1.00000
    311      -4.6787      1.00000
    312      -4.6582      1.00000
    313      -4.6518      1.00000
    314      -4.6094      1.00000
    315      -4.5738      1.00000
    316      -4.5429      1.00000
    317      -4.5012      1.00000
    318      -4.4813      1.00000
    319      -4.4519      1.00000
    320      -4.4309      1.00000
    321      -4.4002      1.00000
    322      -4.3503      1.00000
    323      -4.3442      1.00000
    324      -4.3212      1.00000
    325      -4.3125      1.00000
    326      -4.2788      1.00000
    327      -4.2436      1.00000
    328      -4.2277      1.00000
    329      -4.2039      1.00000
    330      -4.1854      1.00000
    331      -4.1706      1.00000
    332      -4.1424      1.00000
    333      -4.1331      1.00000
    334      -4.1066      1.00000
    335      -4.0805      1.00000
    336      -4.0418      1.00000
    337      -4.0356      1.00000
    338      -3.9971      1.00000
    339      -3.9845      1.00000
    340      -3.9546      1.00000
    341      -3.9433      1.00000
    342      -3.9194      1.00000
    343      -3.9166      1.00000
    344      -3.8870      1.00000
    345      -3.8638      1.00000
    346      -3.8536      1.00000
    347      -3.8461      1.00000
    348      -3.8281      1.00000
    349      -3.7823      1.00000
    350      -3.7701      1.00000
    351      -3.7326      1.00000
    352      -3.7005      1.00000
    353      -3.6579      1.00000
    354      -3.6264      1.00000
    355      -3.6211      1.00000
    356      -3.5845      1.00000
    357      -3.5382      1.00000
    358      -3.5186      1.00000
    359      -3.5029      1.00000
    360      -3.4721      1.00000
    361      -3.4528      1.00000
    362      -3.4170      1.00000
    363      -3.3612      1.00000
    364      -3.3288      1.00000
    365      -3.3175      1.00000
    366      -3.3019      1.00000
    367      -3.2305      1.00000
    368      -3.1296      1.00000
    369      -2.9567      1.00000
    370      -2.8811      1.00000
    371      -2.8686      1.00000
    372      -2.7349      1.00000
    373      -2.7042      1.00000
    374      -2.6931      1.00000
    375      -2.6833      1.00000
    376      -2.5869      1.00000
    377      -2.5157      1.00000
    378      -2.5087      1.00000
    379      -2.1890      1.00000
    380      -2.0758      1.00000
    381      -1.5396      1.00000
    382      -1.4582      1.00000
    383      -1.3541      1.00000
    384      -1.1574      1.00000
    385      -0.9193      1.00000
    386      -0.8717      1.00000
    387       3.1670      0.00000
    388       3.7788      0.00000
    389       4.1394      0.00000
    390       4.2321      0.00000
    391       4.5629      0.00000
    392       4.6478      0.00000
    393       4.7101      0.00000
    394       4.8069      0.00000
    395       4.9393      0.00000
    396       5.0563      0.00000
    397       5.2230      0.00000
    398       5.2338      0.00000
    399       5.3686      0.00000
    400       5.3892      0.00000
    401       5.4431      0.00000
    402       5.5280      0.00000
    403       5.5462      0.00000
    404       5.6101      0.00000
    405       5.6364      0.00000
    406       5.6576      0.00000
    407       5.7516      0.00000
    408       5.8523      0.00000
    409       6.0262      0.00000
    410       6.0570      0.00000
    411       6.0968      0.00000
    412       6.1541      0.00000
    413       6.1750      0.00000
    414       6.2555      0.00000
    415       6.2737      0.00000
    416       6.3296      0.00000
    417       6.4021      0.00000
    418       6.4442      0.00000
    419       6.4809      0.00000
    420       6.5017      0.00000
    421       6.5276      0.00000
    422       6.5730      0.00000
    423       6.6356      0.00000
    424       6.6697      0.00000
    425       6.6870      0.00000
    426       6.7234      0.00000
    427       6.7400      0.00000
    428       6.7676      0.00000
    429       6.8056      0.00000
    430       6.8489      0.00000
    431       6.8566      0.00000
    432       6.8791      0.00000
    433       6.8797      0.00000
    434       6.9279      0.00000
    435       6.9468      0.00000
    436       6.9653      0.00000
    437       7.0137      0.00000
    438       7.0480      0.00000
    439       7.0694      0.00000
    440       7.0861      0.00000
    441       7.1120      0.00000
    442       7.1366      0.00000
    443       7.1650      0.00000
    444       7.1748      0.00000
    445       7.2402      0.00000
    446       7.2785      0.00000
    447       7.3245      0.00000
    448       7.3469      0.00000
    449       7.3671      0.00000
    450       7.4218      0.00000
    451       7.4274      0.00000
    452       7.4720      0.00000
    453       7.4933      0.00000
    454       7.5219      0.00000
    455       7.5559      0.00000
    456       7.5668      0.00000
    457       7.6139      0.00000
    458       7.6235      0.00000
    459       7.6425      0.00000
    460       7.6464      0.00000
    461       7.6819      0.00000
    462       7.7209      0.00000
    463       7.7456      0.00000
    464       7.7802      0.00000
    465       7.8074      0.00000
    466       7.8191      0.00000
    467       7.8583      0.00000
    468       7.8748      0.00000
    469       7.8999      0.00000
    470       7.9339      0.00000
    471       7.9491      0.00000
    472       7.9972      0.00000
    473       8.0513      0.00000
    474       8.0537      0.00000
    475       8.0668      0.00000
    476       8.0867      0.00000
    477       8.1042      0.00000
    478       8.1373      0.00000
    479       8.1958      0.00000
    480       8.2222      0.00000
    481       8.2680      0.00000
    482       8.2884      0.00000
    483       8.3114      0.00000
    484       8.3461      0.00000
    485       8.3794      0.00000
    486       8.4227      0.00000
    487       8.4324      0.00000
    488       8.4456      0.00000
    489       8.4865      0.00000
    490       8.5464      0.00000
    491       8.5783      0.00000
    492       8.5986      0.00000
    493       8.6230      0.00000
    494       8.6451      0.00000
    495       8.6679      0.00000
    496       8.6928      0.00000
    497       8.7080      0.00000
    498       8.7518      0.00000
    499       8.7883      0.00000
    500       8.7997      0.00000
    501       8.8336      0.00000
    502       8.8432      0.00000
    503       8.9108      0.00000
    504       8.9385      0.00000
    505       8.9646      0.00000
    506       9.0133      0.00000
    507       9.0277      0.00000
    508       9.0607      0.00000
    509       9.0792      0.00000
    510       9.1293      0.00000
    511       9.1562      0.00000
    512       9.1982      0.00000
    513       9.2225      0.00000
    514       9.2501      0.00000
    515       9.2806      0.00000
    516       9.3380      0.00000
    517       9.3585      0.00000
    518       9.4034      0.00000
    519       9.4091      0.00000
    520       9.4475      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
-79.852  16.285 -16.438  -0.076   0.099  -0.122  -0.067   0.088
 16.285   3.731  -6.554   0.012  -0.014   0.017   0.009  -0.013
-16.438  -6.554  15.569  -0.006   0.026  -0.025  -0.004   0.010
 -0.076   0.012  -0.006 -74.003  -0.021  -0.026 -64.505  -0.023
  0.099  -0.014   0.026  -0.021 -74.042   0.008  -0.023 -64.548
 -0.122   0.017  -0.025  -0.026   0.008 -73.972  -0.011   0.002
 -0.067   0.009  -0.004 -64.505  -0.023  -0.011 -56.279  -0.023
  0.088  -0.013   0.010  -0.023 -64.548   0.002  -0.023 -56.324
 -0.108   0.015  -0.010  -0.011   0.002 -64.481  -0.001  -0.002
 -0.039   0.004  -0.018   8.058   0.034  -0.110   4.562   0.039
  0.058  -0.012  -0.021   0.034   8.129   0.046   0.039   4.645
 -0.068   0.012   0.007  -0.110   0.046   8.086  -0.118   0.050
 -0.015   0.053  -0.039  -0.091  -0.001  -0.062  -0.078  -0.001
 -0.028  -0.017   0.015   0.074  -0.074  -0.001   0.063  -0.067
 -0.039  -0.018   0.014   0.031   0.090   0.054   0.026   0.078
  0.003  -0.022   0.017  -0.001  -0.100   0.077  -0.001  -0.088
  0.015  -0.006   0.003   0.065   0.002  -0.102   0.058   0.002
  0.118  -0.023  -0.184   0.074   0.000   0.049   0.066   0.001
 -0.020   0.007   0.076  -0.058   0.044   0.000  -0.052   0.040
 -0.013   0.006   0.080  -0.030  -0.064  -0.042  -0.025  -0.059
 -0.049   0.010   0.081   0.000   0.070  -0.055   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.068  -0.042   0.001
 -0.197  -0.074   0.077  -0.048   0.000  -0.024  -0.041   0.001
  0.060   0.031  -0.037   0.040  -0.005   0.000   0.034   0.001
  0.058   0.035  -0.038   0.022   0.038   0.026   0.020   0.029
  0.084   0.032  -0.035   0.000  -0.033   0.032   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.013  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.004  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.003  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.036  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.852  16.285 -16.438  -0.076   0.099  -0.122  -0.067   0.088
 16.285   3.731  -6.554   0.012  -0.014   0.017   0.009  -0.013
-16.438  -6.554  15.569  -0.006   0.026  -0.025  -0.004   0.010
 -0.076   0.012  -0.006 -74.003  -0.021  -0.026 -64.505  -0.023
  0.099  -0.014   0.026  -0.021 -74.042   0.008  -0.023 -64.548
 -0.122   0.017  -0.025  -0.026   0.008 -73.972  -0.011   0.002
 -0.067   0.009  -0.004 -64.505  -0.023  -0.011 -56.279  -0.023
  0.088  -0.013   0.010  -0.023 -64.548   0.002  -0.023 -56.324
 -0.108   0.015  -0.010  -0.011   0.002 -64.481  -0.001  -0.002
 -0.039   0.004  -0.018   8.058   0.034  -0.110   4.562   0.039
  0.058  -0.012  -0.021   0.034   8.129   0.046   0.039   4.645
 -0.068   0.012   0.007  -0.110   0.046   8.086  -0.118   0.050
 -0.015   0.053  -0.039  -0.091  -0.001  -0.062  -0.078  -0.001
 -0.028  -0.017   0.015   0.074  -0.074  -0.001   0.063  -0.067
 -0.039  -0.018   0.014   0.031   0.090   0.054   0.026   0.078
  0.003  -0.022   0.017  -0.001  -0.100   0.077  -0.001  -0.088
  0.015  -0.006   0.003   0.065   0.002  -0.102   0.058   0.002
  0.118  -0.023  -0.184   0.074   0.000   0.049   0.066   0.001
 -0.020   0.007   0.076  -0.058   0.044   0.000  -0.052   0.040
 -0.013   0.006   0.080  -0.030  -0.064  -0.042  -0.025  -0.059
 -0.049   0.010   0.081   0.000   0.070  -0.055   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.068  -0.042   0.001
 -0.197  -0.074   0.077  -0.048   0.000  -0.024  -0.041   0.001
  0.060   0.031  -0.036   0.040  -0.005   0.000   0.034   0.001
  0.058   0.035  -0.038   0.022   0.038   0.026   0.020   0.029
  0.084   0.032  -0.035   0.000  -0.033   0.032   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.013  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.004  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.003  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.036  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.004  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.089   0.002   0.101  -0.290   0.269  -0.106   0.312  -0.289   0.003  -0.008   0.007  -0.418   0.177   0.199   0.176
  0.004   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.301  -0.449   0.895  -1.409   0.482  -0.959   0.036  -0.012   0.022   0.047  -0.024  -0.061  -0.002
  0.001  -0.290  -0.001  -0.449   2.540  -0.429   0.482  -0.595   0.461  -0.011   0.017  -0.011  -0.073  -0.141   0.080  -0.061
 -0.002   0.269   0.001   0.895  -0.429   3.178  -0.959   0.461  -1.277   0.022  -0.011   0.033   0.066  -0.037  -0.034   0.017
  0.001  -0.106   0.000  -1.409   0.482  -0.959   1.528  -0.518   1.026  -0.037   0.013  -0.024  -0.050   0.026   0.066   0.002
 -0.001   0.312   0.001   0.482  -0.595   0.461  -0.518   0.659  -0.495   0.013  -0.017   0.012   0.079   0.154  -0.087   0.067
  0.002  -0.289  -0.001  -0.959   0.461  -1.277   1.026  -0.495   1.387  -0.024   0.012  -0.034  -0.071   0.040   0.036  -0.019
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.418   0.002   0.047  -0.073   0.066  -0.050   0.079  -0.071   0.001  -0.002   0.001   1.873   0.068   0.076   0.057
  0.001   0.177  -0.001  -0.024  -0.141  -0.037   0.026   0.154   0.040  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.199  -0.001  -0.061   0.080  -0.034   0.066  -0.087   0.036  -0.002   0.003  -0.001   0.076  -0.040   1.969  -0.031
  0.001   0.176  -0.001  -0.002  -0.061   0.017   0.002   0.067  -0.019   0.000  -0.003   0.001   0.057  -0.023  -0.031   1.990
  0.000   0.037  -0.000   0.046   0.037  -0.126  -0.050  -0.040   0.138   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.107   0.001   0.010  -0.018   0.017  -0.012   0.020  -0.019   0.000  -0.000   0.000   0.011  -0.017  -0.015  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.053  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.005  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.005   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.002
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.060  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.003   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001   0.000  -0.001   0.004  -0.000
 -0.001   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.002   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.021  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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 EDIFF was not reached (unconverged)  ----------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2592: real time      0.2598
    STRESS:  cpu time      2.8337: real time      2.8405
    FORCOR:  cpu time      0.4108: real time      0.4118
    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   963.88590   963.88590   963.88590
  Ewald   -2271.49101  1521.83682 -2499.05860  2400.16711 -2562.07213  1568.59206
  Hartree 20942.69362 24321.97203 20944.45867  2096.64750 -2406.05828  1608.60694
  E(xc)   -4579.21662 -4579.39605 -4578.23569     0.24954    -0.13871     0.22372
  Local  -34023.19698-41192.41182-33827.23437 -4480.24400  4968.29071 -3189.58478
  n-local   433.98271   438.28889   423.09805    -5.64893    10.32094     3.34364
  augment  3760.41954  3759.52442  3764.88267    -3.56764     0.50742     2.88438
  Kinetic 14767.65250 14761.60476 14803.05877    -7.96457   -10.51707     5.77111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.27032    -4.69505    -5.14460    -0.36100     0.33289    -0.16292
  in kB      -3.55566    -3.16755    -3.47084    -0.24355     0.22459    -0.10992
  external pressure =       -3.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746153566  0.007710744  0.056260949     0.072726132  0.042261788 -0.000541160
    -6.871437656 11.825087375  0.030047526    -0.000045535  0.084540683 -0.000461013
     0.062378439  0.079680133 14.605604589    -0.000280048 -0.000336715  0.068469901

  length of vectors
    13.746270862 13.676631520 14.605955135     0.084115646  0.084541952  0.068471302


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.872E+03   0.342E+03 -.976E+03 -.866E+03   0.902E+01 0.788E+01 -.622E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.345E+01 -.608E+01 -.106E+01
   -.248E+03 0.188E+03 -.139E+03   0.253E+03 -.180E+03 0.141E+03   -.519E+01 -.840E+01 -.193E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.539E+01 0.808E+01 0.337E+01
   0.392E+03 0.888E+02 -.729E+02   -.392E+03 -.974E+02 0.611E+02   0.211E-02 0.862E+01 0.117E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.338E+01 0.745E+01 -.163E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.481E+01 -.164E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.236E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.237E+01 -.783E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.868E+00 -.114E+01 -.216E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.560E+00 0.371E+00 -.677E+00
   0.589E+02 -.415E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.562E+01 0.296E+01 0.304E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.348E+00 -.206E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.415E+01 -.302E+01 -.362E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.835E+00 -.554E+00 -.623E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.200E+01 0.426E+01
   -.232E+03 -.169E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.342E+01 -.755E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.129E+01 0.283E-01 -.754E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.874E+01 0.114E+01
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 -----------------------------------------------------------------------------------------------
   -.136E+02 -.817E+01 0.521E+02   -.682E-12 -.341E-12 0.139E-12   0.138E+02 0.849E+01 -.527E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20490      7.04446      0.25211         0.068747      0.022550     -0.170597
      1.53345      5.23762     11.36131        -0.047647     -0.071439      0.028784
      8.43412      1.25372      6.43843        -0.057806     -0.080170      0.056893
     -1.53464     10.62828      8.23073         0.059080      0.077210     -0.021609
      5.57479      6.36579      2.38187         0.040685      0.060528     -0.112667
     -3.03333      8.01036      8.13660        -0.013451      0.011860      0.020249
      3.75655      4.09978      3.43088        -0.007230     -0.063323      0.000140
      3.17696      7.85485     11.31379        -0.005987      0.025426      0.031459
      9.90363      3.94011      6.61357         0.007645     -0.016027     -0.026632
      3.23094      0.10470     13.11028         0.016879     -0.014400     -0.019007
     12.20519      2.80469     13.10652         0.023317      0.017029     -0.032834
      5.31258      9.28817     13.09418         0.050169     -0.010908      0.047846
      8.36635      9.19348      1.67336        -0.010780      0.002750     -0.006966
      1.55948      2.76140      1.52991         0.022111      0.011478      0.022974
     10.61320      0.02633      1.63800        -0.001809      0.046545     -0.019855
     -1.53078      5.28213      8.17845         0.013217     -0.001635     -0.015569
      3.12238      7.83595      8.23785         0.033018     -0.020524      0.046382
      9.94054      3.93872      3.41521        -0.017800      0.008264      0.032971
      5.26250      1.34782      3.46505         0.013141      0.024187      0.003813
      1.60414     10.62103     11.29049         0.003740      0.007031      0.001776
     -3.00817      8.06016     11.33216        -0.010089     -0.000921      0.006711
      8.45008      6.61612      6.54103         0.000231     -0.001334      0.027791
      3.73744      4.06103      6.46211         0.002828     -0.011931      0.007743
     -1.51902      2.71005      1.64374        -0.015591      0.061497     -0.025339
     -1.48298     10.72485     11.38336        -0.037775      0.064969      0.008481
     -1.48459      5.33745     11.41592         0.043461     -0.019566      0.062826
      5.36909      1.30316      6.53988         0.112229     -0.127051      0.096186
      5.33721      9.26983      1.72212         0.034909     -0.163008     -0.184109
      5.30326      6.74260      6.37634         0.090387      0.020227     -0.018591
      3.14855      0.05239      1.50851         0.040718      0.049441     -0.065457
      1.51414      5.14662      8.23075        -0.163912     -0.066123      0.047044
      1.53171     10.61528      8.18848        -0.147487      0.231546     -0.007198
      8.33514      1.22736      3.31831        -0.045105      0.041176      0.071493
      8.42023      9.18109     13.10961        -0.075722     -0.016416     -0.084318
      8.41906      6.59183      3.43061         0.047816     -0.086241      0.051486
     10.64566      0.13317     13.05889         0.010282     -0.000659     -0.022812
      1.51588      2.75196     12.97742        -0.102982      0.022916     -0.114346
     11.74929      1.28687      1.99133        -0.046813     -0.046889     -0.010161
     -1.93542      9.35780     11.84493        -0.049484     -0.030021      0.014366
      0.01067      5.49323     11.89131         0.037727     -0.056975     -0.003037
     -1.86944      6.93562      7.89069        -0.004784      0.010363     -0.014478
      1.94104      6.57542      7.93724         0.019828      0.024080      0.013413
      6.87524      1.54020      6.86935         0.094738     -0.061098      0.035336
      4.85924     10.93897     12.74986         0.052049     -0.106264      0.020201
      6.76073      9.74457      2.04458         0.084173     -0.006242     -0.009901
     -4.74465     10.57990     13.07296         0.080801      0.076929     -0.029028
      8.79437      2.63857      3.04626         0.015721      0.060883      0.020837
      4.92449      5.31476      6.80622        -0.016003     -0.042722      0.023122
      4.95038      3.00731      3.43294         0.050600     -0.069148      0.004149
      2.02036      8.98204     11.37052        -0.024567      0.037407      0.007420
      0.03306     10.37540      7.83153        -0.127760      0.062272     -0.002472
      8.69316      4.95585      6.89706         0.009636     -0.018696      0.010622
      0.09085      2.45041     12.52456        -0.096270      0.041098     -0.027312
      1.99025      1.04318      1.58054        -0.046551      0.083735      0.003433
      6.87561      6.37794      3.43705         0.008240      0.019538     -0.000288
     11.34616      3.72664      2.41347        -0.027212      0.044343      0.046434
     -2.37206     11.81147     11.96352        -0.042315      0.050046      0.042439
     -2.09567      4.19910     12.20922         0.020173     -0.023933      0.004203
     11.15974      4.14573      7.56575        -0.009864      0.036639      0.000998
      4.36830      7.77934      7.01248         0.039114      0.020527      0.018901
      4.88865      0.24336      7.56733         0.049711     -0.071414      0.067872
      4.35415      8.12438     12.35179         0.103226      0.072073      0.072068
      5.03338      7.95832      2.47733        -0.060113     -0.097736     -0.023008
      4.19694      0.32309      2.56876         0.062308      0.062468      0.064669
     -4.37191      7.75609      7.32921        -0.009549     -0.034116      0.026904
      2.09097      3.88271     12.07410        -0.043008      0.053655     -0.057704
      2.65394      3.76232      2.32394        -0.021633     -0.045216     -0.026663
      2.51476     11.69896     12.28118        -0.019743     -0.014579     -0.037041
      8.79095      7.79235      2.56328         0.023063     -0.002132      0.056115
      2.02892     11.67996      7.18168        -0.042442      0.084347     -0.035699
      2.50610      4.13384      7.69588         0.011728     -0.059075     -0.027171
     -4.47371      8.20163     12.27501        -0.016996     -0.044241     -0.052863
      9.18145      0.20202      2.59901         0.030224     -0.011006     -0.016324
     -0.08131      2.85775      2.11421         0.091971      0.022140      0.005700
     -0.04571     10.96966     11.75620         0.047863      0.007012      0.001628
     -2.18842      6.61287     11.81290        -0.002893      0.049931      0.001926
      0.12626      4.88382      7.70904        -0.044879     -0.011012      0.003850
      2.28577      9.35624      7.92775        -0.006706      0.014917      0.008158
      4.60559      2.55780      6.80697         0.002049      0.018437      0.025696
      6.99901      9.18824     12.59223        -0.077855     -0.039802      0.065905
      4.35512     10.31230      2.20862        -0.046356      0.019284     -0.010416
      2.38784      1.54898     12.70911        -0.023894     -0.055732     -0.028935
      9.10445      5.36853      2.84680        -0.003699     -0.011196      0.034597
      6.74498      7.06058      6.73007         0.007858      0.015172      0.030755
      6.89122      1.01271      2.93849        -0.039673      0.019795      0.024158
     -2.42804      9.48904      7.64315         0.020270      0.041587      0.050739
      2.46579      6.43554     11.75546        -0.039277     -0.073608     -0.009487
      4.41571      5.56111      3.11323        -0.001705     -0.009122     -0.040742
     11.14708      1.51889     12.68565         0.042832      0.075600      0.017857
     -4.25258     10.46203      1.76598        -0.007931     -0.018871     -0.010908
      9.34473      2.40780      6.95051        -0.020990     -0.027515     -0.012975
     -1.60784      2.97917      0.14109        -0.010647      0.032712     -0.105045
     -1.62289     10.84057      9.83187         0.009056     -0.011844     -0.085751
     -1.49447      5.04836      9.94563         0.005958      0.026204      0.022941
      3.72987      7.70437      9.81404         0.020375     -0.009307     -0.001995
      5.22688      0.74549      5.14682         0.018239     -0.010049     -0.024258
      5.19141      9.04043      0.22431         0.030729     -0.070848     -0.152481
      3.80735      0.11266      0.11852         0.026334      0.041038     -0.077750
     10.31642      3.92680      5.06173        -0.010903     -0.003012      0.028090
      5.98585      5.91100      0.92457         0.022031     -0.017727     -0.032195
     -3.34552      8.20173      9.69811         0.014106     -0.013796      0.008768
      1.49825      4.92074      9.78078        -0.038021      0.001642      0.135148
      3.09889      4.16732      4.90003         0.001528     -0.019599      0.040421
      3.42872     11.89448     14.57960        -0.002325      0.005916     -0.015571
      8.39670      8.64755     14.58857        -0.039056     -0.072100     -0.012498
      8.48352      0.92138      4.85457        -0.025173      0.020975      0.086443
      1.65537     11.16079      9.59018        -0.018704      0.038732      0.064809
      1.56996      3.22547     14.40879        -0.000859      0.024580      0.045436
      8.84143      6.87921      4.84271         0.038954     -0.034383      0.012491
 -----------------------------------------------------------------------------------
    total drift:                                0.175544      0.318753     -0.615354


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.06952055 eV

  energy  without entropy=    -1008.06952055  energy(sigma->0) =    -1008.06952055
 
 d Force = 0.3808433E-02[ 0.341E-02, 0.421E-02]  d Energy =-0.5650421E-02 0.946E-02
 d Force =-0.1365367E+00[-0.198E+00,-0.753E-01]  d Ewald  = 0.8351596E-01-0.220E+00


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


    POTLOK:  cpu time      2.2879: real time      2.2933


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


 stress matrix after NEB project (eV)
     -5.27032     -0.35915     -0.16292
     -0.36100     -4.69505      0.33093
     -0.16408      0.33289     -5.14460
  FORCES: max atom, RMS     0.274623    0.087000
  FORCE total and by dimension    0.908309    0.231546
  Stress total and by dimension    8.764696    5.270323
 Steepest descent step on ions:
 trial-energy change:    0.005650  1 .order   -0.006803   -0.005061   -0.008545
  (g-gl).g = 0.506E-02      g.g   = 0.506E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.421E-02   g(Stress)= 0.852E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.00000) maximal distance =0.01018876
 next E    = -1008.123290   (d E  =  -0.04812)


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45464.37 KBytes
  max/ min on nodes  :       1570.47        982.41

    ORTHCH:  cpu time      0.1637: real time      0.1641
    POTLOK:  cpu time      2.2866: real time      2.2920
    EDDIAG:  cpu time      0.4932: real time      0.4944
     LOOP+:  cpu time   2127.5553: real time   2133.2179


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




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


    TRIAL :  cpu time      3.1988: real time      3.2064
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2063: real time      3.2139

 eigenvalue-minimisations  :  3410
 total energy-change (2. order) : 0.1680756E+00  (-0.2256580E+01)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2682325 magnetization      -0.0143396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66280.36404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.74604136
  PAW double counting   =     84512.23777728   -91950.04292193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.72055950
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.90143483 eV

  energy without entropy =    -1007.90143483  energy(sigma->0) =    -1007.90143483


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




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


    TRIAL :  cpu time      3.1611: real time      3.1686
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1626: real time      3.1702

 eigenvalue-minimisations  :  3590
 total energy-change (2. order) :-0.1191780E+00  (-0.1191779E+00)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2682325 magnetization      -0.0143396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66280.36404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.74604136
  PAW double counting   =     84512.23777728   -91950.04292193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.83973749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.02061281 eV

  energy without entropy =    -1008.02061281  energy(sigma->0) =    -1008.02061281


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




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


    TRIAL :  cpu time      3.4320: real time      3.4401
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4329: real time      3.4415

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.5470283E-02  (-0.5470283E-02)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2682325 magnetization      -0.0143396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66280.36404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.74604136
  PAW double counting   =     84512.23777728   -91950.04292193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.84520777
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.02608310 eV

  energy without entropy =    -1008.02608310  energy(sigma->0) =    -1008.02608310


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




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


    TRIAL :  cpu time      3.3632: real time      3.3712
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3642: real time      3.3726

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) :-0.6458394E-03  (-0.6458383E-03)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2682325 magnetization      -0.0143396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66280.36404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.74604136
  PAW double counting   =     84512.23777728   -91950.04292193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.84585361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.02672894 eV

  energy without entropy =    -1008.02672894  energy(sigma->0) =    -1008.02672894


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




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


    TRIAL :  cpu time      3.2682: real time      3.2760
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      3.4247: real time      3.4332

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.9696072E-04  (-0.9696033E-04)
 number of electron     771.0000025 magnetization      -1.0000001
 augmentation part      164.3228776 magnetization      -0.0146041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66280.36404379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.74604136
  PAW double counting   =     84512.23777728   -91950.04292193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21799.84595057
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.02682590 eV

  energy without entropy =    -1008.02682590  energy(sigma->0) =    -1008.02682590


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




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


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.7640: real time      1.7682
    TRIAL :  cpu time      1.9264: real time      1.9312
    CORREC:  cpu time     12.7618: real time     12.7930
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     17.0639: real time     17.1058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9897706E-01  (-0.1377796E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3481124 magnetization      -0.0146217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66186.68094067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.34577909
  PAW double counting   =     84686.12105222   -92128.01529234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21883.94071889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.92784884 eV

  energy without entropy =    -1007.92784884  energy(sigma->0) =    -1007.92784884


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




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


    POTLOK:  cpu time      0.4828: real time      0.4840
    SETDIJ:  cpu time      1.8528: real time      1.8572
    TRIAL :  cpu time      1.8512: real time      1.8558
    CORREC:  cpu time     12.8900: real time     12.9216
    CHARGE:  cpu time      0.1884: real time      0.1889
    --------------------------------------------
      LOOP:  cpu time     17.2664: real time     17.3087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404279E-01  (-0.9484518E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3525297 magnetization      -0.0146259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66193.23450078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.64333233
  PAW double counting   =     84688.26897631   -92132.52111342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21875.34085781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.94189163 eV

  energy without entropy =    -1007.94189163  energy(sigma->0) =    -1007.94189163


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




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


    POTLOK:  cpu time      0.5336: real time      0.5349
    SETDIJ:  cpu time      1.8528: real time      1.8574
    TRIAL :  cpu time      1.9265: real time      1.9323
    CORREC:  cpu time     12.7861: real time     12.8226
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time     17.2511: real time     17.2997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178959E-02  (-0.1064971E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3434709 magnetization      -0.0146132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66197.12307136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.87807693
  PAW double counting   =     84683.23142284   -92127.53859084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.63717990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.94707059 eV

  energy without entropy =    -1007.94707059  energy(sigma->0) =    -1007.94707059


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




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


    POTLOK:  cpu time      0.4446: real time      0.4457
    SETDIJ:  cpu time      1.8495: real time      1.8544
    TRIAL :  cpu time      1.9567: real time      1.9625
    CORREC:  cpu time     12.7988: real time     12.8353
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time     17.2012: real time     17.2500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5816829E-02  (-0.4915608E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3754288 magnetization      -0.0145840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66198.78473903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05836289
  PAW double counting   =     84672.37823265   -92114.97413900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21871.87287667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.95288742 eV

  energy without entropy =    -1007.95288742  energy(sigma->0) =    -1007.95288742


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




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


    POTLOK:  cpu time      0.4467: real time      0.4480
    SETDIJ:  cpu time      1.8897: real time      1.8947
    TRIAL :  cpu time      1.8415: real time      1.8470
    CORREC:  cpu time     12.8567: real time     12.8934
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time     17.1866: real time     17.2356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1746769E-01  (-0.7931194E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.4036515 magnetization      -0.0145886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66216.04957592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.14981487
  PAW double counting   =     84644.70723948   -92087.09916422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.92094107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.97035511 eV

  energy without entropy =    -1007.97035511  energy(sigma->0) =    -1007.97035511


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      1.8591: real time      1.8641
    TRIAL :  cpu time      1.8568: real time      1.8623
    CORREC:  cpu time      3.2205: real time      3.2299
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5463: real time      7.5681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4979415E-02  (-0.2967581E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.4352277 magnetization      -0.0146010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66222.16583696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59496524
  PAW double counting   =     84627.95338540   -92069.70110658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21850.89901337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.97533453 eV

  energy without entropy =    -1007.97533453  energy(sigma->0) =    -1007.97533453


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




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


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8996: real time      1.9049
    TRIAL :  cpu time      1.8471: real time      1.8527
    CORREC:  cpu time      3.1934: real time      3.2023
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.5366: real time      7.5578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2982185E-02  (-0.8975589E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.4190318 magnetization      -0.0145878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66230.26250551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08366593
  PAW double counting   =     84617.68297683   -92060.14581315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.57891255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.97831671 eV

  energy without entropy =    -1007.97831671  energy(sigma->0) =    -1007.97831671


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




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


    POTLOK:  cpu time      0.4469: real time      0.4484
    SETDIJ:  cpu time      1.8444: real time      1.8495
    TRIAL :  cpu time      1.8763: real time      1.8817
    CORREC:  cpu time      3.1862: real time      3.1954
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5057: real time      7.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038533E-02  (-0.8358918E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3924478 magnetization      -0.0145731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66231.67962328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19437358
  PAW double counting   =     84614.26141064   -92055.63645290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.36133502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.97935525 eV

  energy without entropy =    -1007.97935525  energy(sigma->0) =    -1007.97935525


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




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


    POTLOK:  cpu time      0.4493: real time      0.4503
    SETDIJ:  cpu time      1.8710: real time      1.8761
    TRIAL :  cpu time      1.8303: real time      1.8359
    CORREC:  cpu time      3.1906: real time      3.1995
    CHARGE:  cpu time      0.1503: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4927: real time      7.5143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070937E-02  (-0.5667761E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3828946 magnetization      -0.0146224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66232.49723346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.24273071
  PAW double counting   =     84614.74375460   -92055.19801132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.51393844
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98042618 eV

  energy without entropy =    -1007.98042618  energy(sigma->0) =    -1007.98042618


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




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


    POTLOK:  cpu time      0.4485: real time      0.4498
    SETDIJ:  cpu time      1.8638: real time      1.8690
    TRIAL :  cpu time      1.8779: real time      1.8835
    CORREC:  cpu time      3.2383: real time      3.2474
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5808: real time      7.6027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6420442E-03  (-0.1196347E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3509829 magnetization      -0.0147298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66232.07933797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19859294
  PAW double counting   =     84617.65298796   -92058.28735773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.70822516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98106823 eV

  energy without entropy =    -1007.98106823  energy(sigma->0) =    -1007.98106823


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




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


    POTLOK:  cpu time      0.4483: real time      0.4496
    SETDIJ:  cpu time      1.8795: real time      1.8845
    TRIAL :  cpu time      1.8744: real time      1.8800
    CORREC:  cpu time      3.1744: real time      3.1836
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5280: real time      7.5496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1322387E-02  (-0.5748993E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3350827 magnetization      -0.0147387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66229.48966531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.03684219
  PAW double counting   =     84622.36666057   -92062.54345594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.59504386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98239061 eV

  energy without entropy =    -1007.98239061  energy(sigma->0) =    -1007.98239061


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




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


    POTLOK:  cpu time      0.4445: real time      0.4457
    SETDIJ:  cpu time      1.9151: real time      1.9204
    TRIAL :  cpu time      1.8855: real time      1.8912
    CORREC:  cpu time      3.1825: real time      3.1929
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5799: real time      7.6033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5806615E-03  (-0.5255001E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.3204267 magnetization      -0.0146151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66228.45760664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97491417
  PAW double counting   =     84623.94417175   -92063.87906379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.80765850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98297127 eV

  energy without entropy =    -1007.98297127  energy(sigma->0) =    -1007.98297127


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




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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      1.8451: real time      1.8500
    TRIAL :  cpu time      1.8344: real time      1.8396
    CORREC:  cpu time      3.2238: real time      3.2333
    CHARGE:  cpu time      0.1502: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5115: real time      7.5334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4508443E-03  (-0.1074260E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2785380 magnetization      -0.0141327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66228.39481989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96880322
  PAW double counting   =     84623.89051335   -92063.62415114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.06603940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98342212 eV

  energy without entropy =    -1007.98342212  energy(sigma->0) =    -1007.98342212


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




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


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.8587: real time      1.8639
    TRIAL :  cpu time      1.8411: real time      1.8467
    CORREC:  cpu time      3.1786: real time      3.1876
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4749: real time      7.4964

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8405788E-03  (-0.3451041E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2668039 magnetization      -0.0139660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66228.50316451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.99497195
  PAW double counting   =     84619.48182896   -92057.99323723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21848.20693361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98426270 eV

  energy without entropy =    -1007.98426270  energy(sigma->0) =    -1007.98426270


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




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


    POTLOK:  cpu time      0.4584: real time      0.4599
    SETDIJ:  cpu time      1.8938: real time      1.8989
    TRIAL :  cpu time      1.8463: real time      1.8518
    CORREC:  cpu time      3.1823: real time      3.1912
    CHARGE:  cpu time      0.1505: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5327: real time      7.5543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352437E-03  (-0.3940101E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2613930 magnetization      -0.0138779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66229.30018761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.05214963
  PAW double counting   =     84616.72680487   -92054.81556721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21847.89006935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98459794 eV

  energy without entropy =    -1007.98459794  energy(sigma->0) =    -1007.98459794


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




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


    POTLOK:  cpu time      0.4445: real time      0.4455
    SETDIJ:  cpu time      1.8523: real time      1.8574
    TRIAL :  cpu time      1.8878: real time      1.8934
    CORREC:  cpu time      3.2214: real time      3.2304
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5588: real time      7.5799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3463679E-03  (-0.4444936E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2563834 magnetization      -0.0138379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66231.66256612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.20504127
  PAW double counting   =     84612.06326286   -92049.81603440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.01691965
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98494431 eV

  energy without entropy =    -1007.98494431  energy(sigma->0) =    -1007.98494431


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




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


    POTLOK:  cpu time      0.4477: real time      0.4493
    SETDIJ:  cpu time      1.8587: real time      1.8638
    TRIAL :  cpu time      1.8315: real time      1.8368
    CORREC:  cpu time      3.1977: real time      3.2069
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.4874: real time      7.5090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4003980E-03  (-0.1370617E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2555744 magnetization      -0.0138347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66234.97075652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.42617153
  PAW double counting   =     84605.20643774   -92042.37124976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.51821943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98534471 eV

  energy without entropy =    -1007.98534471  energy(sigma->0) =    -1007.98534471


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




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


    POTLOK:  cpu time      0.4465: real time      0.4475
    SETDIJ:  cpu time      1.8615: real time      1.8666
    TRIAL :  cpu time      1.8630: real time      1.8686
    CORREC:  cpu time      3.2101: real time      3.2191
    CHARGE:  cpu time      0.1506: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5330: real time      7.5545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374479E-03  (-0.7642592E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2556824 magnetization      -0.0138369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66236.02002947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.49423931
  PAW double counting   =     84603.51827067   -92040.51087705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.70935735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98548216 eV

  energy without entropy =    -1007.98548216  energy(sigma->0) =    -1007.98548216


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




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


    POTLOK:  cpu time      0.4628: real time      0.4640
    SETDIJ:  cpu time      1.8396: real time      1.8447
    TRIAL :  cpu time      1.8648: real time      1.8702
    CORREC:  cpu time      3.1931: real time      3.2022
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5115: real time      7.5332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8501970E-04  (-0.8507005E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2555223 magnetization      -0.0138554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66236.49417703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.52154176
  PAW double counting   =     84603.43376662   -92040.36539190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.32357837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98556718 eV

  energy without entropy =    -1007.98556718  energy(sigma->0) =    -1007.98556718


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8515: real time      1.8567
    TRIAL :  cpu time      1.9014: real time      1.9071
    CORREC:  cpu time      3.2040: real time      3.2130
    CHARGE:  cpu time      0.1629: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.5714: real time      7.5930

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1022672E-03  (-0.9030516E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2545880 magnetization      -0.0139035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66236.72602239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53239019
  PAW double counting   =     84604.08318675   -92040.94124431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.17625143
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98566944 eV

  energy without entropy =    -1007.98566944  energy(sigma->0) =    -1007.98566944


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




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


    POTLOK:  cpu time      0.4503: real time      0.4516
    SETDIJ:  cpu time      1.8546: real time      1.8596
    TRIAL :  cpu time      1.8365: real time      1.8421
    CORREC:  cpu time      3.1881: real time      3.1971
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.4810: real time      7.5025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9837550E-04  (-0.1107989E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2540591 magnetization      -0.0140126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66236.38557767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.50958608
  PAW double counting   =     84605.13517916   -92041.94645475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.54077238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98576782 eV

  energy without entropy =    -1007.98576782  energy(sigma->0) =    -1007.98576782


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




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


    POTLOK:  cpu time      0.4446: real time      0.4459
    SETDIJ:  cpu time      1.8900: real time      1.8949
    TRIAL :  cpu time      1.8919: real time      1.8975
    CORREC:  cpu time      3.1677: real time      3.1770
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5459: real time      7.5677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329751E-03  (-0.1140985E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2529405 magnetization      -0.0141315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.97403561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.47519558
  PAW double counting   =     84607.46044272   -92044.30262908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21842.88714613
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98590079 eV

  energy without entropy =    -1007.98590079  energy(sigma->0) =    -1007.98590079


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




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


    POTLOK:  cpu time      0.5145: real time      0.5159
    SETDIJ:  cpu time      1.8354: real time      1.8405
    TRIAL :  cpu time      1.9064: real time      1.9121
    CORREC:  cpu time      3.1973: real time      3.2063
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.6045: real time      7.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375586E-03  (-0.6680575E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2522900 magnetization      -0.0142078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.43598210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.43449608
  PAW double counting   =     84609.98162665   -92046.79784818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.41060254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98603835 eV

  energy without entropy =    -1007.98603835  energy(sigma->0) =    -1007.98603835


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




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


    POTLOK:  cpu time      0.4449: real time      0.4464
    SETDIJ:  cpu time      1.8398: real time      1.8447
    TRIAL :  cpu time      1.8986: real time      1.9044
    CORREC:  cpu time      3.2330: real time      3.2423
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5684: real time      7.5904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6731947E-04  (-0.3262596E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2521497 magnetization      -0.0142531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.13733984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.41190294
  PAW double counting   =     84611.48348704   -92048.27274181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.71368574
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98610567 eV

  energy without entropy =    -1007.98610567  energy(sigma->0) =    -1007.98610567


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




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


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.8484: real time      1.8535
    TRIAL :  cpu time      1.8325: real time      1.8380
    CORREC:  cpu time      3.1817: real time      3.1905
    CHARGE:  cpu time      0.1501: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.4577: real time      7.4790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3381948E-04  (-0.2719526E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2522694 magnetization      -0.0142867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.02880305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40187785
  PAW double counting   =     84612.43956336   -92049.22007729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.82097210
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98613949 eV

  energy without entropy =    -1007.98613949  energy(sigma->0) =    -1007.98613949


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




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


    POTLOK:  cpu time      0.4492: real time      0.4507
    SETDIJ:  cpu time      1.8645: real time      1.8697
    TRIAL :  cpu time      1.8976: real time      1.9030
    CORREC:  cpu time      3.2009: real time      3.2100
    CHARGE:  cpu time      0.1816: real time      0.1820
    --------------------------------------------
      LOOP:  cpu time      7.5948: real time      7.6167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2667581E-04  (-0.4572638E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2525883 magnetization      -0.0143647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.03235585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.39911851
  PAW double counting   =     84613.14267980   -92049.91250605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.82537430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98616617 eV

  energy without entropy =    -1007.98616617  energy(sigma->0) =    -1007.98616617


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




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


    POTLOK:  cpu time      0.4896: real time      0.4910
    SETDIJ:  cpu time      1.8625: real time      1.8674
    TRIAL :  cpu time      1.8667: real time      1.8723
    CORREC:  cpu time      3.1796: real time      3.1885
    CHARGE:  cpu time      0.1535: real time      0.1542
    --------------------------------------------
      LOOP:  cpu time      7.5533: real time      7.5750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1614557E-04  (-0.3112946E-04)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526170 magnetization      -0.0143699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.13392394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40034240
  PAW double counting   =     84614.35984482   -92051.07235946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.78235787
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98618231 eV

  energy without entropy =    -1007.98618231  energy(sigma->0) =    -1007.98618231


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




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


    POTLOK:  cpu time      0.4446: real time      0.4459
    SETDIJ:  cpu time      1.8878: real time      1.8930
    TRIAL :  cpu time      1.8898: real time      1.8954
    CORREC:  cpu time      3.2042: real time      3.2133
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5793: real time      7.6011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3093282E-04  (-0.7732214E-05)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526505 magnetization      -0.0143767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.15203173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40158945
  PAW double counting   =     84614.33515355   -92051.04493897
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.76825729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98621324 eV

  energy without entropy =    -1007.98621324  energy(sigma->0) =    -1007.98621324


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




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


    POTLOK:  cpu time      0.4480: real time      0.4493
    SETDIJ:  cpu time      1.8375: real time      1.8424
    TRIAL :  cpu time      1.8495: real time      1.8550
    CORREC:  cpu time      3.1709: real time      3.1802
    EDDIAG:  cpu time      0.4952: real time      0.4965
    CHARGE:  cpu time      0.1768: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      7.9791: real time      8.0021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8067102E-05  (-0.3660115E-05)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526582 magnetization      -0.0143805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       966.82856118
  Ewald energy   TEWEN  =     -3247.86313104
  -Hartree energ DENC   =    -66235.18556324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.40391653
  PAW double counting   =     84614.28595583   -92050.98946307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.74333910
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.98622131 eV

  energy without entropy =    -1007.98622131  energy(sigma->0) =    -1007.98622131


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


  average scaling for gradient   0.2047


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6373       2 -53.7304       3 -54.0253       4 -54.0767       5 -52.6558
       6 -51.6503       7 -51.7738       8 -52.0454       9 -51.5851      10-106.1700
      11-105.7531      12-105.3666      13-106.3314      14-105.4140      15-106.0267
      16-104.7419      17-105.7105      18-105.2663      19-105.5556      20-105.6697
      21-105.4482      22-104.5987      23-105.5449      24 -84.9259      25 -85.5967
      26 -85.2220      27 -85.9864      28 -85.3274      29 -84.4075      30 -85.1635
      31 -85.2393      32 -86.0466      33 -85.4338      34 -85.5175      35 -84.9884
      36 -85.0212      37 -85.4461      38-125.3609      39-125.6451      40-126.2165
      41-123.5281      42-125.5049      43-126.7050      44-125.2317      45-125.6056
      46-125.9172      47-125.4456      48-125.4343      49-123.8012      50-124.0517
      51-126.7692      52-123.4096      53-125.5262      54-125.3051      55-125.7653
      56-125.0359      57-125.6914      58-125.3493      59-123.3814      60-125.3764
      61-126.6381      62-123.8518      63-125.7890      64-125.4222      65-123.3383
      66-126.2345      67-123.7064      68-125.2805      69-125.5352      70-126.6336
      71-125.3692      72-125.5496      73-125.5894      74-125.0740      75-125.5966
      76-125.4278      77-124.9972      78-126.0510      79-125.9150      80-125.4690
      81-125.5482      82-125.7122      83-125.0892      84-125.1451      85-125.4490
      86-125.0549      87-125.0933      88-124.6235      89-125.2910      90-125.6153
      91-125.0468      92-125.2737      93-126.6712      94-125.2335      95-123.9059
      96-125.8749      97-125.3836      98-125.3641      99-123.5582     100-123.5211
     101-123.7292     102-126.2638     103-123.6608     104-125.4444     105-126.5317
     106-126.4967     107-125.9127     108-125.5142     109-124.8603
 
 
 
 E-fermi :  -0.4289     XC(G=0):  -6.4849     alpha+bet : -5.9398

 Fermi energy:        -0.4288671055

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0190      1.00000
      2    -139.9681      1.00000
      3    -139.6745      1.00000
      4    -138.5966      1.00000
      5    -137.9859      1.00000
      6    -137.7109      1.00000
      7    -137.5828      1.00000
      8    -137.5199      1.00000
      9    -115.0004      1.00000
     10    -107.1562      1.00000
     11    -106.9955      1.00000
     12    -106.8515      1.00000
     13    -106.5784      1.00000
     14    -106.5351      1.00000
     15    -106.4931      1.00000
     16    -106.3799      1.00000
     17    -106.3697      1.00000
     18    -106.2719      1.00000
     19    -106.2376      1.00000
     20    -106.1885      1.00000
     21    -106.0907      1.00000
     22    -105.5667      1.00000
     23    -105.4197      1.00000
     24     -94.2675      1.00000
     25     -94.2515      1.00000
     26     -94.2169      1.00000
     27     -94.1976      1.00000
     28     -94.1846      1.00000
     29     -94.1374      1.00000
     30     -93.9129      1.00000
     31     -93.8996      1.00000
     32     -93.8533      1.00000
     33     -92.8561      1.00000
     34     -92.8210      1.00000
     35     -92.7542      1.00000
     36     -92.2295      1.00000
     37     -92.1929      1.00000
     38     -92.1758      1.00000
     39     -91.9448      1.00000
     40     -91.9239      1.00000
     41     -91.9102      1.00000
     42     -91.8393      1.00000
     43     -91.7834      1.00000
     44     -91.7782      1.00000
     45     -91.7660      1.00000
     46     -91.7154      1.00000
     47     -91.7040      1.00000
     48     -71.0053      1.00000
     49     -70.9133      1.00000
     50     -70.7732      1.00000
     51     -66.9122      1.00000
     52     -66.8803      1.00000
     53     -66.8628      1.00000
     54     -66.7376      1.00000
     55     -66.7254      1.00000
     56     -66.7085      1.00000
     57     -66.5936      1.00000
     58     -66.5752      1.00000
     59     -66.5724      1.00000
     60     -66.3209      1.00000
     61     -66.3050      1.00000
     62     -66.2924      1.00000
     63     -66.2893      1.00000
     64     -66.2729      1.00000
     65     -66.2516      1.00000
     66     -66.2252      1.00000
     67     -66.2246      1.00000
     68     -66.1884      1.00000
     69     -66.1356      1.00000
     70     -66.1250      1.00000
     71     -66.1121      1.00000
     72     -66.1089      1.00000
     73     -66.0754      1.00000
     74     -66.0578      1.00000
     75     -66.0243      1.00000
     76     -66.0044      1.00000
     77     -65.9988      1.00000
     78     -65.9752      1.00000
     79     -65.9704      1.00000
     80     -65.9455      1.00000
     81     -65.9299      1.00000
     82     -65.9242      1.00000
     83     -65.8769      1.00000
     84     -65.8476      1.00000
     85     -65.8206      1.00000
     86     -65.7885      1.00000
     87     -65.3393      1.00000
     88     -65.2916      1.00000
     89     -65.2518      1.00000
     90     -65.1889      1.00000
     91     -65.1512      1.00000
     92     -65.1057      1.00000
     93     -25.5758      1.00000
     94     -25.2684      1.00000
     95     -25.0184      1.00000
     96     -24.9540      1.00000
     97     -24.8813      1.00000
     98     -24.8341      1.00000
     99     -24.6726      1.00000
    100     -24.6244      1.00000
    101     -24.5500      1.00000
    102     -24.4085      1.00000
    103     -24.3836      1.00000
    104     -24.3371      1.00000
    105     -24.1628      1.00000
    106     -23.8152      1.00000
    107     -23.5095      1.00000
    108     -23.3444      1.00000
    109     -23.1615      1.00000
    110     -23.1540      1.00000
    111     -22.9389      1.00000
    112     -22.9057      1.00000
    113     -22.7887      1.00000
    114     -22.7803      1.00000
    115     -22.6909      1.00000
    116     -22.6647      1.00000
    117     -22.6292      1.00000
    118     -22.5844      1.00000
    119     -22.4961      1.00000
    120     -22.4480      1.00000
    121     -22.3467      1.00000
    122     -22.3296      1.00000
    123     -22.2883      1.00000
    124     -22.2694      1.00000
    125     -22.2353      1.00000
    126     -22.1952      1.00000
    127     -22.1823      1.00000
    128     -22.1724      1.00000
    129     -22.1587      1.00000
    130     -22.1038      1.00000
    131     -22.0600      1.00000
    132     -22.0420      1.00000
    133     -22.0139      1.00000
    134     -22.0033      1.00000
    135     -21.9761      1.00000
    136     -21.9648      1.00000
    137     -21.9512      1.00000
    138     -21.9355      1.00000
    139     -21.9313      1.00000
    140     -21.8834      1.00000
    141     -21.8767      1.00000
    142     -21.8503      1.00000
    143     -21.7901      1.00000
    144     -21.7789      1.00000
    145     -21.7663      1.00000
    146     -21.7089      1.00000
    147     -21.7057      1.00000
    148     -21.6792      1.00000
    149     -21.6310      1.00000
    150     -21.6018      1.00000
    151     -21.5068      1.00000
    152     -20.8086      1.00000
    153     -20.5495      1.00000
    154     -20.5308      1.00000
    155     -20.3873      1.00000
    156     -20.0942      1.00000
    157     -20.0714      1.00000
    158     -19.8732      1.00000
    159     -19.8358      1.00000
    160     -19.7977      1.00000
    161     -19.6956      1.00000
    162     -19.6826      1.00000
    163     -19.6277      1.00000
    164     -19.4862      1.00000
    165     -14.0320      1.00000
    166     -13.2670      1.00000
    167     -13.1807      1.00000
    168     -12.9402      1.00000
    169     -12.6848      1.00000
    170     -12.4078      1.00000
    171     -12.2228      1.00000
    172     -12.1400      1.00000
    173     -12.0674      1.00000
    174     -11.8664      1.00000
    175     -11.8082      1.00000
    176     -11.6738      1.00000
    177     -11.6590      1.00000
    178     -11.4230      1.00000
    179     -11.1689      1.00000
    180     -10.7981      1.00000
    181     -10.7189      1.00000
    182     -10.6940      1.00000
    183     -10.6000      1.00000
    184     -10.4526      1.00000
    185     -10.3388      1.00000
    186     -10.2316      1.00000
    187     -10.2058      1.00000
    188     -10.0904      1.00000
    189     -10.0506      1.00000
    190      -9.9487      1.00000
    191      -9.8808      1.00000
    192      -9.7859      1.00000
    193      -9.7556      1.00000
    194      -9.6315      1.00000
    195      -9.5945      1.00000
    196      -9.4574      1.00000
    197      -9.4049      1.00000
    198      -9.3795      1.00000
    199      -9.3378      1.00000
    200      -9.3016      1.00000
    201      -9.2595      1.00000
    202      -9.1920      1.00000
    203      -9.1402      1.00000
    204      -9.0890      1.00000
    205      -9.0287      1.00000
    206      -9.0050      1.00000
    207      -8.9662      1.00000
    208      -8.9232      1.00000
    209      -8.8763      1.00000
    210      -8.8456      1.00000
    211      -8.8293      1.00000
    212      -8.7979      1.00000
    213      -8.7272      1.00000
    214      -8.6931      1.00000
    215      -8.6331      1.00000
    216      -8.6010      1.00000
    217      -8.5323      1.00000
    218      -8.4991      1.00000
    219      -8.4468      1.00000
    220      -8.4156      1.00000
    221      -8.3081      1.00000
    222      -8.2374      1.00000
    223      -8.1437      1.00000
    224      -7.8393      1.00000
    225      -7.6618      1.00000
    226      -7.5334      1.00000
    227      -7.4613      1.00000
    228      -7.4482      1.00000
    229      -7.4078      1.00000
    230      -7.2994      1.00000
    231      -7.2587      1.00000
    232      -7.1528      1.00000
    233      -7.1377      1.00000
    234      -7.0670      1.00000
    235      -7.0176      1.00000
    236      -6.9053      1.00000
    237      -6.8824      1.00000
    238      -6.8604      1.00000
    239      -6.7415      1.00000
    240      -6.7266      1.00000
    241      -6.6970      1.00000
    242      -6.6887      1.00000
    243      -6.6299      1.00000
    244      -6.5861      1.00000
    245      -6.5726      1.00000
    246      -6.5465      1.00000
    247      -6.5213      1.00000
    248      -6.4912      1.00000
    249      -6.4802      1.00000
    250      -6.4624      1.00000
    251      -6.4138      1.00000
    252      -6.3985      1.00000
    253      -6.3795      1.00000
    254      -6.3732      1.00000
    255      -6.3454      1.00000
    256      -6.3153      1.00000
    257      -6.2944      1.00000
    258      -6.2193      1.00000
    259      -6.2086      1.00000
    260      -6.1447      1.00000
    261      -6.0868      1.00000
    262      -6.0839      1.00000
    263      -6.0675      1.00000
    264      -6.0301      1.00000
    265      -5.9776      1.00000
    266      -5.9495      1.00000
    267      -5.9293      1.00000
    268      -5.9012      1.00000
    269      -5.8785      1.00000
    270      -5.8706      1.00000
    271      -5.8221      1.00000
    272      -5.8039      1.00000
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    274      -5.7625      1.00000
    275      -5.7006      1.00000
    276      -5.6867      1.00000
    277      -5.6406      1.00000
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    279      -5.5343      1.00000
    280      -5.4822      1.00000
    281      -5.4601      1.00000
    282      -5.4564      1.00000
    283      -5.4354      1.00000
    284      -5.4023      1.00000
    285      -5.3938      1.00000
    286      -5.3852      1.00000
    287      -5.3765      1.00000
    288      -5.3260      1.00000
    289      -5.3036      1.00000
    290      -5.2809      1.00000
    291      -5.2575      1.00000
    292      -5.2320      1.00000
    293      -5.2026      1.00000
    294      -5.1889      1.00000
    295      -5.1856      1.00000
    296      -5.1599      1.00000
    297      -5.1382      1.00000
    298      -5.1224      1.00000
    299      -5.1117      1.00000
    300      -5.1001      1.00000
    301      -5.0716      1.00000
    302      -5.0333      1.00000
    303      -4.9825      1.00000
    304      -4.9560      1.00000
    305      -4.9248      1.00000
    306      -4.9032      1.00000
    307      -4.8516      1.00000
    308      -4.7666      1.00000
    309      -4.7322      1.00000
    310      -4.7140      1.00000
    311      -4.6730      1.00000
    312      -4.6440      1.00000
    313      -4.6170      1.00000
    314      -4.5779      1.00000
    315      -4.5392      1.00000
    316      -4.5127      1.00000
    317      -4.4951      1.00000
    318      -4.4591      1.00000
    319      -4.4335      1.00000
    320      -4.3940      1.00000
    321      -4.3488      1.00000
    322      -4.3409      1.00000
    323      -4.3049      1.00000
    324      -4.2971      1.00000
    325      -4.2764      1.00000
    326      -4.2430      1.00000
    327      -4.2127      1.00000
    328      -4.2000      1.00000
    329      -4.1641      1.00000
    330      -4.1461      1.00000
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    333      -4.1038      1.00000
    334      -4.0882      1.00000
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    336      -4.0213      1.00000
    337      -3.9977      1.00000
    338      -3.9839      1.00000
    339      -3.9448      1.00000
    340      -3.9332      1.00000
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    342      -3.9078      1.00000
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    344      -3.8604      1.00000
    345      -3.8318      1.00000
    346      -3.8172      1.00000
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    381      -1.4416      1.00000
    382      -1.3599      1.00000
    383      -1.0543      1.00000
    384      -0.8295      1.00000
    385      -0.7687      1.00000
    386       1.2958      0.00000
    387       3.2189      0.00000
    388       3.8296      0.00000
    389       4.1713      0.00000
    390       4.2773      0.00000
    391       4.5996      0.00000
    392       4.6928      0.00000
    393       4.7622      0.00000
    394       4.8644      0.00000
    395       4.9768      0.00000
    396       5.1038      0.00000
    397       5.2652      0.00000
    398       5.2876      0.00000
    399       5.4044      0.00000
    400       5.4382      0.00000
    401       5.4915      0.00000
    402       5.5761      0.00000
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    409       6.0801      0.00000
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    415       6.3314      0.00000
    416       6.4251      0.00000
    417       6.4809      0.00000
    418       6.5047      0.00000
    419       6.5420      0.00000
    420       6.5789      0.00000
    421       6.6589      0.00000
    422       6.6742      0.00000
    423       6.7142      0.00000
    424       6.7340      0.00000
    425       6.7703      0.00000
    426       6.7759      0.00000
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    450       7.4697      0.00000
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    520       9.4969      0.00000
 Fermi energy:        -0.4288671055

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.0191      1.00000
      2    -139.9681      1.00000
      3    -139.6745      1.00000
      4    -138.5966      1.00000
      5    -137.9860      1.00000
      6    -137.7109      1.00000
      7    -137.5828      1.00000
      8    -137.5199      1.00000
      9    -115.0007      1.00000
     10    -107.1562      1.00000
     11    -106.9955      1.00000
     12    -106.8515      1.00000
     13    -106.5784      1.00000
     14    -106.5365      1.00000
     15    -106.4931      1.00000
     16    -106.3799      1.00000
     17    -106.3698      1.00000
     18    -106.2719      1.00000
     19    -106.2376      1.00000
     20    -106.1885      1.00000
     21    -106.0907      1.00000
     22    -105.5667      1.00000
     23    -105.4199      1.00000
     24     -94.2676      1.00000
     25     -94.2515      1.00000
     26     -94.2169      1.00000
     27     -94.1976      1.00000
     28     -94.1846      1.00000
     29     -94.1374      1.00000
     30     -93.9129      1.00000
     31     -93.8996      1.00000
     32     -93.8533      1.00000
     33     -92.8560      1.00000
     34     -92.8209      1.00000
     35     -92.7541      1.00000
     36     -92.2296      1.00000
     37     -92.1931      1.00000
     38     -92.1761      1.00000
     39     -91.9447      1.00000
     40     -91.9239      1.00000
     41     -91.9102      1.00000
     42     -91.8393      1.00000
     43     -91.7834      1.00000
     44     -91.7782      1.00000
     45     -91.7661      1.00000
     46     -91.7154      1.00000
     47     -91.7040      1.00000
     48     -71.0058      1.00000
     49     -70.9136      1.00000
     50     -70.7734      1.00000
     51     -66.9122      1.00000
     52     -66.8804      1.00000
     53     -66.8628      1.00000
     54     -66.7376      1.00000
     55     -66.7254      1.00000
     56     -66.7085      1.00000
     57     -66.5935      1.00000
     58     -66.5752      1.00000
     59     -66.5724      1.00000
     60     -66.3209      1.00000
     61     -66.3050      1.00000
     62     -66.2924      1.00000
     63     -66.2914      1.00000
     64     -66.2767      1.00000
     65     -66.2516      1.00000
     66     -66.2266      1.00000
     67     -66.2246      1.00000
     68     -66.1884      1.00000
     69     -66.1356      1.00000
     70     -66.1250      1.00000
     71     -66.1121      1.00000
     72     -66.1090      1.00000
     73     -66.0754      1.00000
     74     -66.0587      1.00000
     75     -66.0242      1.00000
     76     -66.0044      1.00000
     77     -65.9988      1.00000
     78     -65.9752      1.00000
     79     -65.9704      1.00000
     80     -65.9455      1.00000
     81     -65.9299      1.00000
     82     -65.9242      1.00000
     83     -65.8769      1.00000
     84     -65.8476      1.00000
     85     -65.8206      1.00000
     86     -65.7885      1.00000
     87     -65.3393      1.00000
     88     -65.2916      1.00000
     89     -65.2518      1.00000
     90     -65.1897      1.00000
     91     -65.1509      1.00000
     92     -65.1057      1.00000
     93     -25.5759      1.00000
     94     -25.2686      1.00000
     95     -25.0184      1.00000
     96     -24.9540      1.00000
     97     -24.8813      1.00000
     98     -24.8341      1.00000
     99     -24.6728      1.00000
    100     -24.6250      1.00000
    101     -24.5506      1.00000
    102     -24.4087      1.00000
    103     -24.3859      1.00000
    104     -24.3373      1.00000
    105     -24.1628      1.00000
    106     -23.8153      1.00000
    107     -23.7163      1.00000
    108     -23.3494      1.00000
    109     -23.1623      1.00000
    110     -23.1540      1.00000
    111     -22.9398      1.00000
    112     -22.9064      1.00000
    113     -22.7895      1.00000
    114     -22.7805      1.00000
    115     -22.6922      1.00000
    116     -22.6664      1.00000
    117     -22.6310      1.00000
    118     -22.5845      1.00000
    119     -22.4967      1.00000
    120     -22.4481      1.00000
    121     -22.3469      1.00000
    122     -22.3302      1.00000
    123     -22.2883      1.00000
    124     -22.2696      1.00000
    125     -22.2353      1.00000
    126     -22.1965      1.00000
    127     -22.1826      1.00000
    128     -22.1736      1.00000
    129     -22.1600      1.00000
    130     -22.1213      1.00000
    131     -22.0606      1.00000
    132     -22.0449      1.00000
    133     -22.0141      1.00000
    134     -22.0043      1.00000
    135     -21.9776      1.00000
    136     -21.9650      1.00000
    137     -21.9525      1.00000
    138     -21.9358      1.00000
    139     -21.9313      1.00000
    140     -21.8962      1.00000
    141     -21.8864      1.00000
    142     -21.8769      1.00000
    143     -21.8505      1.00000
    144     -21.8246      1.00000
    145     -21.7899      1.00000
    146     -21.7787      1.00000
    147     -21.7487      1.00000
    148     -21.6863      1.00000
    149     -21.6611      1.00000
    150     -21.6209      1.00000
    151     -21.5820      1.00000
    152     -20.8103      1.00000
    153     -20.5522      1.00000
    154     -20.5320      1.00000
    155     -20.3877      1.00000
    156     -20.0947      1.00000
    157     -20.0749      1.00000
    158     -19.8733      1.00000
    159     -19.8352      1.00000
    160     -19.7980      1.00000
    161     -19.6982      1.00000
    162     -19.6839      1.00000
    163     -19.6280      1.00000
    164     -19.4877      1.00000
    165     -14.0327      1.00000
    166     -13.2673      1.00000
    167     -13.1809      1.00000
    168     -12.9410      1.00000
    169     -12.6865      1.00000
    170     -12.4106      1.00000
    171     -12.2232      1.00000
    172     -12.1401      1.00000
    173     -12.0701      1.00000
    174     -11.8680      1.00000
    175     -11.8114      1.00000
    176     -11.6798      1.00000
    177     -11.6600      1.00000
    178     -11.4487      1.00000
    179     -11.4229      1.00000
    180     -10.8208      1.00000
    181     -10.7199      1.00000
    182     -10.6946      1.00000
    183     -10.6113      1.00000
    184     -10.4609      1.00000
    185     -10.3406      1.00000
    186     -10.2346      1.00000
    187     -10.2188      1.00000
    188     -10.1070      1.00000
    189     -10.0557      1.00000
    190      -9.9519      1.00000
    191      -9.8824      1.00000
    192      -9.7870      1.00000
    193      -9.7570      1.00000
    194      -9.6319      1.00000
    195      -9.5954      1.00000
    196      -9.4586      1.00000
    197      -9.4081      1.00000
    198      -9.3815      1.00000
    199      -9.3397      1.00000
    200      -9.3123      1.00000
    201      -9.2615      1.00000
    202      -9.1928      1.00000
    203      -9.1420      1.00000
    204      -9.0915      1.00000
    205      -9.0305      1.00000
    206      -9.0070      1.00000
    207      -8.9668      1.00000
    208      -8.9326      1.00000
    209      -8.8809      1.00000
    210      -8.8461      1.00000
    211      -8.8347      1.00000
    212      -8.8083      1.00000
    213      -8.7336      1.00000
    214      -8.7099      1.00000
    215      -8.6592      1.00000
    216      -8.6347      1.00000
    217      -8.6011      1.00000
    218      -8.5040      1.00000
    219      -8.4508      1.00000
    220      -8.4162      1.00000
    221      -8.3095      1.00000
    222      -8.2690      1.00000
    223      -8.2381      1.00000
    224      -7.8521      1.00000
    225      -7.6656      1.00000
    226      -7.5374      1.00000
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    236      -7.0034      1.00000
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    238      -6.8690      1.00000
    239      -6.8566      1.00000
    240      -6.7283      1.00000
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    242      -6.6951      1.00000
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    256      -6.3223      1.00000
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    259      -6.2158      1.00000
    260      -6.1583      1.00000
    261      -6.0896      1.00000
    262      -6.0856      1.00000
    263      -6.0754      1.00000
    264      -6.0389      1.00000
    265      -6.0021      1.00000
    266      -5.9522      1.00000
    267      -5.9332      1.00000
    268      -5.9030      1.00000
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    300      -5.1043      1.00000
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    490       8.5776      0.00000
    491       8.6125      0.00000
    492       8.6263      0.00000
    493       8.6506      0.00000
    494       8.6820      0.00000
    495       8.7014      0.00000
    496       8.7280      0.00000
    497       8.7471      0.00000
    498       8.7840      0.00000
    499       8.8232      0.00000
    500       8.8462      0.00000
    501       8.8634      0.00000
    502       8.8682      0.00000
    503       8.9382      0.00000
    504       8.9709      0.00000
    505       9.0039      0.00000
    506       9.0400      0.00000
    507       9.0585      0.00000
    508       9.0952      0.00000
    509       9.1126      0.00000
    510       9.1682      0.00000
    511       9.1879      0.00000
    512       9.2273      0.00000
    513       9.2519      0.00000
    514       9.2855      0.00000
    515       9.3207      0.00000
    516       9.3719      0.00000
    517       9.3949      0.00000
    518       9.4394      0.00000
    519       9.4433      0.00000
    520       9.4815      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
-79.864  16.262 -16.425  -0.075   0.102  -0.123  -0.065   0.090
 16.262   3.732  -6.556   0.012  -0.015   0.018   0.009  -0.014
-16.425  -6.556  15.564  -0.005   0.026  -0.025  -0.004   0.009
 -0.075   0.012  -0.005 -73.925  -0.022  -0.025 -64.438  -0.023
  0.102  -0.015   0.026  -0.022 -73.966   0.006  -0.023 -64.483
 -0.123   0.018  -0.025  -0.025   0.006 -73.894  -0.010   0.001
 -0.065   0.009  -0.004 -64.438  -0.023  -0.010 -56.222  -0.024
  0.090  -0.014   0.009  -0.023 -64.483   0.001  -0.024 -56.268
 -0.108   0.016  -0.011  -0.010   0.001 -64.414  -0.000  -0.003
 -0.040   0.003  -0.018   8.107   0.033  -0.109   4.603   0.039
  0.063  -0.010  -0.024   0.033   8.178   0.045   0.039   4.686
 -0.069   0.012   0.006  -0.109   0.045   8.136  -0.118   0.049
 -0.014   0.052  -0.039  -0.092  -0.000  -0.061  -0.079  -0.001
 -0.028  -0.017   0.015   0.078  -0.074  -0.000   0.067  -0.067
 -0.040  -0.018   0.014   0.030   0.094   0.054   0.025   0.082
  0.002  -0.022   0.017  -0.000  -0.102   0.081  -0.001  -0.090
  0.015  -0.007   0.003   0.064   0.002  -0.103   0.057   0.002
  0.117  -0.023  -0.184   0.075   0.000   0.049   0.067   0.000
 -0.019   0.007   0.076  -0.061   0.044   0.000  -0.055   0.039
 -0.011   0.006   0.080  -0.030  -0.068  -0.043  -0.025  -0.063
 -0.047   0.010   0.081   0.000   0.071  -0.059   0.000   0.064
 -0.023   0.003   0.019  -0.047   0.001   0.069  -0.041   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.042  -0.005  -0.000   0.036   0.001
  0.057   0.035  -0.038   0.022   0.041   0.026   0.021   0.032
  0.082   0.031  -0.035  -0.000  -0.033   0.035   0.001  -0.025
  0.028   0.008  -0.005   0.018  -0.003  -0.030   0.013  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.032   0.005  -0.002
  0.000  -0.001  -0.002  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.018  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.007  -0.011  -0.010  -0.018  -0.008  -0.007
  0.002   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.014  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.004  -0.023   0.008  -0.030  -0.019   0.007
  0.000   0.003   0.006   0.028  -0.019   0.038   0.030  -0.028
  0.016   0.011  -0.001   0.034   0.016   0.014   0.036   0.020
 -0.002  -0.003  -0.004  -0.030   0.038  -0.020  -0.030   0.040
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.003   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.001   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.864  16.262 -16.425  -0.075   0.102  -0.123  -0.065   0.090
 16.262   3.732  -6.556   0.012  -0.015   0.018   0.009  -0.014
-16.425  -6.556  15.564  -0.005   0.026  -0.025  -0.004   0.009
 -0.075   0.012  -0.005 -73.925  -0.022  -0.025 -64.438  -0.023
  0.102  -0.015   0.026  -0.022 -73.967   0.006  -0.023 -64.484
 -0.123   0.018  -0.025  -0.025   0.006 -73.895  -0.010   0.001
 -0.065   0.009  -0.004 -64.438  -0.023  -0.010 -56.222  -0.024
  0.090  -0.014   0.009  -0.023 -64.484   0.001  -0.024 -56.268
 -0.108   0.016  -0.011  -0.010   0.001 -64.414  -0.001  -0.003
 -0.040   0.003  -0.018   8.107   0.033  -0.109   4.603   0.039
  0.063  -0.010  -0.024   0.033   8.177   0.045   0.039   4.686
 -0.069   0.012   0.006  -0.109   0.045   8.136  -0.118   0.049
 -0.014   0.052  -0.039  -0.092  -0.000  -0.061  -0.079  -0.001
 -0.028  -0.017   0.015   0.078  -0.074  -0.000   0.067  -0.067
 -0.040  -0.018   0.014   0.030   0.094   0.054   0.025   0.082
  0.002  -0.022   0.017  -0.000  -0.102   0.081  -0.001  -0.090
  0.015  -0.007   0.003   0.064   0.002  -0.103   0.057   0.002
  0.117  -0.023  -0.184   0.075   0.000   0.049   0.067   0.000
 -0.019   0.007   0.076  -0.061   0.044   0.000  -0.055   0.039
 -0.011   0.006   0.080  -0.030  -0.068  -0.043  -0.025  -0.063
 -0.047   0.010   0.081   0.000   0.071  -0.059   0.000   0.064
 -0.023   0.003   0.019  -0.047   0.001   0.069  -0.041   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.042  -0.005  -0.000   0.036   0.001
  0.057   0.035  -0.038   0.022   0.041   0.026   0.021   0.032
  0.082   0.031  -0.035  -0.000  -0.033   0.035   0.001  -0.025
  0.028   0.008  -0.005   0.018  -0.003  -0.030   0.013  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.032   0.005  -0.002
  0.000  -0.001  -0.002  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.018  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.007  -0.011  -0.010  -0.018  -0.008  -0.007
  0.002   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.014  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.004  -0.023   0.008  -0.030  -0.019   0.007
  0.000   0.003   0.006   0.028  -0.019   0.038   0.030  -0.028
  0.016   0.011  -0.001   0.034   0.016   0.014   0.036   0.020
 -0.002  -0.003  -0.004  -0.030   0.038  -0.020  -0.030   0.040
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.003   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.001   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.083   0.002   0.089  -0.297   0.253  -0.093   0.321  -0.271   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.001  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.089  -0.001   3.310  -0.450   0.897  -1.417   0.483  -0.961   0.036  -0.012   0.022   0.043  -0.024  -0.062   0.001
  0.001  -0.297  -0.001  -0.450   2.543  -0.429   0.483  -0.597   0.461  -0.012   0.017  -0.011  -0.068  -0.143   0.072  -0.067
 -0.002   0.253   0.001   0.897  -0.429   3.176  -0.961   0.461  -1.273   0.022  -0.011   0.033   0.067  -0.034  -0.034   0.014
  0.001  -0.093   0.000  -1.417   0.483  -0.961   1.536  -0.518   1.028  -0.037   0.013  -0.024  -0.046   0.025   0.067  -0.002
 -0.001   0.321   0.001   0.483  -0.597   0.461  -0.518   0.659  -0.495   0.013  -0.017   0.012   0.073   0.157  -0.079   0.074
  0.002  -0.271  -0.001  -0.961   0.461  -1.273   1.028  -0.495   1.382  -0.024   0.012  -0.034  -0.072   0.037   0.037  -0.016
 -0.000   0.003  -0.000   0.036  -0.012   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.043  -0.068   0.067  -0.046   0.073  -0.072   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.024  -0.143  -0.034   0.025   0.157   0.037  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.024
  0.001   0.198  -0.001  -0.062   0.072  -0.034   0.067  -0.079   0.037  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001   0.001  -0.067   0.014  -0.002   0.074  -0.016   0.000  -0.003   0.001   0.056  -0.024  -0.030   1.991
  0.000   0.039  -0.000   0.045   0.036  -0.127  -0.049  -0.039   0.139   0.002   0.001  -0.005   0.013   0.002  -0.005  -0.006
 -0.001   0.108   0.001   0.006  -0.018   0.013  -0.008   0.020  -0.014   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.034  -0.028   0.023  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.017  -0.016   0.001  -0.018   0.018  -0.001   0.000  -0.001   0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.053  -0.000  -0.029   0.038  -0.045   0.032  -0.042   0.050  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.021  -0.008   0.041  -0.023   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.003   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.001   0.003  -0.002   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
 -0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002   0.000  -0.002   0.002  -0.000   0.000  -0.000   0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.005   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.017  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.003   0.003   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.052  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.002  -0.006   0.004
  0.002  -0.001  -0.000   0.034   0.006   0.027  -0.031  -0.003  -0.025   0.001   0.000   0.001  -0.004   0.004   0.011   0.001
 -0.000  -0.015  -0.000  -0.038   0.028  -0.038   0.037  -0.025   0.037  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.004  -0.000   0.024   0.011   0.026  -0.022  -0.006  -0.023   0.001   0.000   0.001  -0.000  -0.000   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.002   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.002   0.003
  0.001   0.003  -0.000   0.083  -0.020   0.045  -0.075   0.021  -0.047   0.002  -0.001   0.001  -0.006  -0.001  -0.001  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.000  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.009  -0.001   0.004  -0.005   0.002  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   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      0.0087: real time      0.0087
    FORNL :  cpu time      0.2684: real time      0.2691
    STRESS:  cpu time      2.7307: real time      2.7386
    FORCOR:  cpu time      0.4163: real time      0.4173
    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   966.82856   966.82856   966.82856
  Ewald   -2269.92720  1561.01565 -2539.28979  2432.54782 -2548.55217  1584.07547
  Hartree 20955.55758 24343.35007 20936.31454  2120.19048 -2399.55298  1625.78452
  E(xc)   -4580.82615 -4581.05866 -4579.91216     0.30010    -0.14895     0.24329
  Local  -34038.76258-41250.66131-33781.74284 -4535.54327  4948.97782 -3222.46457
  n-local   434.33559   440.48212   423.37531    -5.88397    10.50311     2.89733
  augment  3758.41530  3757.43165  3762.78755    -3.63951     0.42121     2.78798
  Kinetic 14779.24838 14772.48611 14814.17440    -7.39668   -10.87000     6.01076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.86949     9.87420     2.53557     0.57495     0.77804    -0.66521
  in kB       3.29527     6.68204     1.71586     0.38908     0.52651    -0.45016
  external pressure =        3.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2367.57
      direct lattice vectors                 reciprocal lattice vectors
    13.732620596  0.004199829  0.055987095     0.072808573  0.042336448 -0.000541445
    -6.867717181 11.811221687  0.030448798    -0.000023998  0.084652489 -0.000463796
     0.062028496  0.079979840 14.594774084    -0.000279251 -0.000339016  0.068520721

  length of vectors
    13.732735365 13.662775126 14.595125038     0.084224440  0.084653762  0.068522128


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.343E+03 0.978E+03 0.864E+03   0.334E+03 -.986E+03 -.857E+03   0.898E+01 0.786E+01 -.701E+01
   -.183E+03 0.162E+03 -.140E+03   0.187E+03 -.157E+03 0.141E+03   -.346E+01 -.597E+01 -.112E+01
   -.247E+03 0.191E+03 -.138E+03   0.252E+03 -.183E+03 0.140E+03   -.515E+01 -.838E+01 -.217E+01
   0.227E+03 -.178E+03 0.169E+03   -.232E+03 0.170E+03 -.172E+03   0.528E+01 0.800E+01 0.351E+01
   0.381E+03 0.855E+02 -.643E+02   -.380E+03 -.937E+02 0.517E+02   0.216E+00 0.835E+01 0.117E+02
   0.249E+03 -.145E+03 0.243E+03   -.252E+03 0.137E+03 -.241E+03   0.344E+01 0.752E+01 -.175E+01
   0.367E+03 -.118E+03 0.792E+02   -.369E+03 0.113E+03 -.775E+02   0.197E+01 0.487E+01 -.158E+01
   -.222E+03 0.934E+02 -.134E+03   0.225E+03 -.878E+02 0.132E+03   -.318E+01 -.547E+01 0.242E+01
   -.247E+03 0.172E+03 -.236E+03   0.249E+03 -.165E+03 0.234E+03   -.243E+01 -.788E+01 0.119E+01
   -.222E+03 -.159E+03 0.167E+03   0.223E+03 0.161E+03 -.165E+03   -.967E+00 -.100E+01 -.212E+01
   0.247E+03 -.426E+02 0.149E+03   -.247E+03 0.423E+02 -.148E+03   0.390E+00 0.471E+00 -.637E+00
   0.570E+02 -.750E+01 0.293E+03   -.624E+02 0.435E+01 -.296E+03   0.569E+01 0.315E+01 0.289E+01
   -.426E+03 -.259E+03 -.390E+03   0.424E+03 0.260E+03 0.392E+03   0.176E+01 -.356E+00 -.218E+01
   0.881E+02 -.201E+03 -.176E+03   -.839E+02 0.204E+03 0.180E+03   -.406E+01 -.292E+01 -.369E+01
   0.208E+03 0.111E+03 -.155E+03   -.208E+03 -.111E+03 0.155E+03   -.688E+00 -.781E+00 -.622E+00
   -.101E+03 0.283E+03 0.177E+03   0.944E+02 -.281E+03 -.181E+03   0.642E+01 -.199E+01 0.439E+01
   -.232E+03 -.172E+03 0.305E+03   0.236E+03 0.168E+03 -.298E+03   -.356E+01 0.367E+01 -.764E+01
   -.302E+03 -.928E+02 0.191E+03   0.304E+03 0.929E+02 -.183E+03   -.118E+01 -.504E-01 -.733E+01
   0.293E+02 0.362E+03 0.166E+03   -.304E+02 -.353E+03 -.167E+03   0.109E+01 -.882E+01 0.122E+01
   0.445E+01 -.308E+03 -.176E+03   -.240E+01 0.302E+03 0.178E+03   -.203E+01 0.646E+01 -.194E+01
   0.162E+03 0.141E+03 -.191E+03   -.162E+03 -.141E+03 0.182E+03   0.409E+00 -.840E+00 0.915E+01
   0.180E+03 -.292E+03 -.189E+03   -.174E+03 0.290E+03 0.192E+03   -.660E+01 0.198E+01 -.308E+01
   0.205E+03 0.129E+03 -.223E+03   -.209E+03 -.126E+03 0.215E+03   0.367E+01 -.356E+01 0.817E+01
   -.274E+02 -.100E+03 -.960E+02   0.275E+02 0.101E+03 0.963E+02   -.111E+00 -.332E+00 -.441E+00
   -.244E+02 -.138E+03 -.961E+02   0.251E+02 0.136E+03 0.101E+03   -.935E+00 0.180E+01 -.470E+01
   0.122E+03 0.388E+02 -.772E+02   -.125E+03 -.396E+02 0.748E+02   0.363E+01 0.893E+00 0.283E+01
   0.136E+03 0.217E+02 -.789E+02   -.138E+03 -.199E+02 0.749E+02   0.303E+01 -.247E+01 0.456E+01
   0.180E+03 -.876E+02 -.176E+03   -.180E+03 0.891E+02 0.175E+03   0.122E+00 -.237E+01 0.557E+00
   0.159E+02 -.164E+03 0.775E+02   -.156E+02 0.164E+03 -.824E+02   0.124E+00 -.518E-01 0.461E+01
   -.107E+03 0.590E+02 -.940E+02   0.106E+03 -.576E+02 0.937E+02   0.453E+00 -.123E+01 0.462E-01
   0.958E+01 0.134E+03 0.110E+03   -.107E+02 -.133E+03 -.115E+03   0.415E+00 -.861E+00 0.477E+01
   -.139E+03 -.230E+02 0.779E+02   0.141E+03 0.211E+02 -.744E+02   -.320E+01 0.308E+01 -.373E+01
   0.858E+01 0.145E+03 0.101E+03   -.903E+01 -.143E+03 -.105E+03   0.314E+00 -.181E+01 0.473E+01
   -.521E+02 -.111E+02 0.180E+03   0.517E+02 0.108E+02 -.183E+03   0.166E+00 0.308E+00 0.212E+01
   -.154E+03 -.619E+02 -.400E+02   0.157E+03 0.614E+02 0.425E+02   -.273E+01 0.138E+00 -.239E+01
   0.103E+03 -.901E+02 0.776E+02   -.103E+03 0.897E+02 -.782E+02   -.661E+00 0.484E+00 0.506E+00
   -.941E+02 0.790E+01 0.741E+02   0.925E+02 -.972E+01 -.714E+02   0.128E+01 0.196E+01 -.330E+01
   -.157E+03 0.286E+01 -.240E+03   0.160E+03 -.273E+02 0.255E+03   -.285E+01 0.245E+02 -.144E+02
   -.164E+03 -.105E+02 -.301E+03   0.164E+03 -.162E+02 0.323E+03   -.680E+00 0.266E+02 -.214E+02
   0.172E+03 -.135E+03 -.309E+03   -.164E+03 0.146E+03 0.335E+03   -.801E+01 -.111E+02 -.257E+02
   -.259E+03 -.145E+02 0.277E+03   0.279E+03 0.150E+02 -.287E+03   -.199E+02 -.515E+00 0.962E+01
   0.136E+03 -.116E+02 0.271E+03   -.140E+03 0.391E+02 -.285E+03   0.399E+01 -.273E+02 0.136E+02
   0.165E+03 -.145E+03 -.262E+03   -.154E+03 0.159E+03 0.282E+03   -.109E+02 -.148E+02 -.204E+02
   -.831E+02 -.206E+03 0.270E+03   0.110E+03 0.198E+03 -.285E+03   -.273E+02 0.829E+01 0.153E+02
   0.736E+02 -.341E+03 -.373E+03   -.545E+02 0.364E+03 0.388E+03   -.193E+02 -.227E+02 -.152E+02
   0.746E+02 -.462E+02 0.158E+03   -.727E+02 0.714E+02 -.159E+03   -.198E+01 -.255E+02 0.109E+01
   0.108E+03 0.400E+02 0.241E+03   -.109E+03 -.108E+02 -.254E+03   0.106E+01 -.293E+02 0.137E+02
   -.161E+03 -.552E+02 -.216E+03   0.167E+03 0.305E+02 0.233E+03   -.615E+01 0.248E+02 -.169E+02
   -.188E+03 0.311E+02 0.102E+03   0.208E+03 -.276E+02 -.103E+03   -.199E+02 -.322E+01 0.112E+01
   0.214E+03 -.237E+02 -.158E+03   -.231E+03 0.218E+02 0.161E+03   0.176E+02 0.186E+01 -.291E+01
   -.178E+03 0.144E+03 0.263E+03   0.169E+03 -.158E+03 -.284E+03   0.102E+02 0.141E+02 0.206E+02
   0.300E+03 0.285E+02 -.311E+03   -.322E+03 -.303E+02 0.322E+03   0.219E+02 0.181E+01 -.112E+02
   -.483E+02 0.194E+03 0.281E+03   0.275E+02 -.208E+03 -.302E+03   0.213E+02 0.147E+02 0.217E+02
   0.980E+02 0.128E+03 -.171E+03   -.128E+03 -.120E+03 0.175E+03   0.302E+02 -.806E+01 -.344E+01
   -.609E+02 0.613E+01 -.301E+03   0.415E+02 -.124E+02 0.323E+03   0.195E+02 0.634E+01 -.220E+02
   -.226E+03 -.252E+03 0.473E+02   0.219E+03 0.281E+03 -.391E+02   0.724E+01 -.294E+02 -.839E+01
   -.155E+03 -.317E+03 0.107E+03   0.146E+03 0.350E+03 -.106E+03   0.934E+01 -.333E+02 -.113E+01
   0.375E+03 -.439E+02 0.158E+02   -.403E+03 0.288E+02 -.330E+01   0.277E+02 0.151E+02 -.125E+02
   -.230E+03 0.324E+03 -.148E+03   0.242E+03 -.337E+03 0.159E+03   -.124E+02 0.132E+02 -.111E+02
   -.160E+03 -.299E+03 0.193E+03   0.151E+03 0.329E+03 -.191E+03   0.882E+01 -.305E+02 -.235E+01
   0.375E+03 -.227E+03 -.972E+01   -.401E+03 0.228E+03 0.269E+02   0.255E+02 -.443E+00 -.175E+02
   -.141E+03 0.247E+03 -.676E+02   0.153E+03 -.260E+03 0.793E+02   -.117E+02 0.128E+02 -.121E+02
   0.438E+03 -.241E+03 -.278E+03   -.460E+03 0.232E+03 0.303E+03   0.215E+02 0.991E+01 -.251E+02
   -.371E+02 0.303E+03 -.290E+02   0.549E+02 -.310E+03 0.494E+02   -.180E+02 0.704E+01 -.206E+02
   0.302E+03 -.305E+03 0.652E+02   -.319E+03 0.316E+03 -.709E+02   0.172E+02 -.118E+02 0.577E+01
   -.375E+03 0.212E+03 -.190E+02   0.406E+03 -.210E+03 0.824E+01   -.304E+02 -.281E+01 0.110E+02
   0.213E+03 -.214E+03 0.131E+03   -.219E+03 0.223E+03 -.142E+03   0.685E+01 -.887E+01 0.119E+02
   0.119E+03 -.310E+03 -.482E+02   -.146E+03 0.319E+03 0.380E+02   0.267E+02 -.863E+01 0.103E+02
   -.440E+03 -.304E+02 -.191E+03   0.459E+03 0.455E+02 0.178E+03   -.191E+02 -.148E+02 0.122E+02
   -.389E+03 0.216E+03 -.382E+01   0.415E+03 -.215E+03 -.113E+02   -.267E+02 -.148E+01 0.154E+02
   0.121E+03 0.317E+03 -.112E+03   -.107E+03 -.349E+03 0.112E+03   -.135E+02 0.316E+02 -.169E+00
   0.126E+03 0.228E+03 0.681E+02   -.119E+03 -.258E+03 -.810E+02   -.633E+01 0.298E+02 0.129E+02
   0.196E+03 0.297E+03 -.325E+02   -.190E+03 -.328E+03 0.236E+02   -.594E+01 0.311E+02 0.891E+01
   0.666E+02 -.151E+03 -.346E+03   -.450E+02 0.158E+03 0.370E+03   -.219E+02 -.667E+01 -.237E+02
   0.451E+02 -.244E+03 -.310E+03   -.210E+02 0.258E+03 0.330E+03   -.242E+02 -.135E+02 -.194E+02
   0.495E+02 0.112E+03 -.298E+03   -.601E+02 -.919E+02 0.318E+03   0.107E+02 -.198E+02 -.202E+02
   -.647E+02 0.260E+03 0.334E+03   0.413E+02 -.275E+03 -.358E+03   0.239E+02 0.146E+02 0.236E+02
   -.122E+03 -.968E+02 0.279E+03   0.137E+03 0.739E+02 -.293E+03   -.146E+02 0.221E+02 0.137E+02
   0.111E+03 0.947E+02 -.270E+03   -.125E+03 -.717E+02 0.284E+03   0.144E+02 -.227E+02 -.143E+02
   -.624E+02 -.915E+01 0.465E+03   0.395E+02 0.745E+01 -.489E+03   0.233E+02 0.176E+01 0.241E+02
   0.192E+03 0.112E+03 -.357E+03   -.215E+03 -.100E+03 0.381E+03   0.234E+02 -.112E+02 -.236E+02
   -.829E+02 -.104E+03 0.273E+03   0.986E+02 0.868E+02 -.289E+03   -.157E+02 0.170E+02 0.159E+02
   -.166E+03 -.598E+02 0.258E+03   0.176E+03 0.415E+02 -.284E+03   -.102E+02 0.185E+02 0.260E+02
   0.127E+03 -.294E+03 -.197E+03   -.104E+03 0.311E+03 0.212E+03   -.227E+02 -.169E+02 -.144E+02
   -.525E+02 0.264E+03 0.319E+03   0.288E+02 -.276E+03 -.339E+03   0.238E+02 0.117E+02 0.202E+02
   0.228E+03 -.905E+02 0.441E+03   -.240E+03 0.883E+02 -.465E+03   0.123E+02 0.185E+01 0.245E+02
   -.172E+03 0.701E+02 -.340E+03   0.182E+03 -.682E+02 0.360E+03   -.971E+01 -.145E+01 -.195E+02
   0.335E+03 -.207E+03 -.565E+02   -.350E+03 0.218E+03 0.670E+02   0.145E+02 -.117E+02 -.104E+02
   0.230E+03 -.458E+02 0.281E+03   -.231E+03 0.698E+02 -.300E+03   0.955E+00 -.243E+02 0.188E+02
   -.284E+03 0.884E+01 -.253E+03   0.286E+03 -.324E+02 0.263E+03   -.204E+01 0.235E+02 -.995E+01
   -.256E+03 0.109E+03 -.373E+03   0.270E+03 -.108E+03 0.394E+03   -.139E+02 -.108E+01 -.204E+02
   0.103E+03 -.234E+03 -.100E+03   -.107E+03 0.247E+03 0.801E+02   0.320E+01 -.132E+02 0.205E+02
   0.130E+03 -.258E+03 -.189E+03   -.137E+03 0.268E+03 0.181E+03   0.698E+01 -.962E+01 0.877E+01
   0.126E+03 0.253E+03 -.434E+02   -.127E+03 -.267E+03 0.164E+02   0.598E+00 0.133E+02 0.266E+02
   -.467E+03 0.450E+02 0.134E+03   0.489E+03 -.501E+02 -.142E+03   -.220E+02 0.512E+01 0.753E+01
   0.180E+03 0.346E+03 -.229E+02   -.185E+03 -.372E+03 -.130E+01   0.532E+01 0.258E+02 0.241E+02
   0.286E+03 0.107E+02 -.749E+02   -.292E+03 -.209E+02 0.526E+02   0.659E+01 0.104E+02 0.234E+02
   -.417E+03 -.218E+02 -.724E+02   0.446E+03 0.249E+02 0.551E+02   -.291E+02 -.318E+01 0.177E+02
   -.410E+03 0.201E+02 0.970E+02   0.426E+03 -.204E+02 -.104E+03   -.157E+02 0.373E+00 0.726E+01
   0.224E+03 0.567E+03 0.399E+03   -.230E+03 -.593E+03 -.426E+03   0.669E+01 0.263E+02 0.276E+02
   0.357E+03 -.659E+02 -.768E+02   -.370E+03 0.720E+02 0.838E+02   0.134E+02 -.611E+01 -.688E+01
   -.828E+02 0.297E+03 0.219E+03   0.816E+02 -.313E+03 -.211E+03   0.129E+01 0.157E+02 -.834E+01
   0.502E+03 -.516E+02 -.102E+03   -.526E+03 0.545E+02 0.108E+03   0.244E+02 -.289E+01 -.637E+01
   0.325E+03 -.134E+02 0.604E+02   -.342E+03 0.108E+02 -.400E+02   0.168E+02 0.251E+01 -.202E+02
   -.373E+03 -.335E+02 0.139E+03   0.381E+03 0.221E+02 -.120E+03   -.776E+01 0.115E+02 -.184E+02
   -.138E+03 0.318E+03 0.196E+03   0.144E+03 -.336E+03 -.188E+03   -.591E+01 0.181E+02 -.740E+01
   -.174E+03 -.330E+03 0.325E+02   0.179E+03 0.355E+03 -.895E+01   -.475E+01 -.251E+02 -.239E+02
   -.907E+02 -.259E+03 0.287E+02   0.924E+02 0.280E+03 -.500E+01   -.170E+01 -.210E+02 -.236E+02
   -.227E+03 -.287E+03 0.411E+02   0.247E+03 0.300E+03 -.167E+02   -.198E+02 -.135E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.142E+02 -.864E+01 0.529E+02   -.284E-12 -.290E-11 -.693E-12   0.146E+02 0.907E+01 -.528E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19765      7.03420      0.23675        -0.135000     -0.177608      0.078853
      1.53099      5.23239     11.35339        -0.231257     -0.244749      0.030623
      8.42603      1.25411      6.43372        -0.198725     -0.410040     -0.055435
     -1.53713     10.61216      8.22594         0.164698      0.332624      0.036255
      5.56891      6.35170      2.38781         0.339819      0.135754     -0.889717
     -3.03050      8.00228      8.13017        -0.137618      0.039512      0.007062
      3.75256      4.09787      3.42624        -0.026795     -0.403860      0.158825
      3.17258      7.84233     11.30756         0.078068      0.103762      0.133932
      9.89126      3.93179      6.61135         0.061481     -0.099450     -0.134505
      3.22692      0.10392     13.10021         0.058767      0.081192     -0.028157
     12.18864      2.79807     13.09708         0.106934      0.104087     -0.088049
      5.30144      9.27802     13.08050         0.279219     -0.003710      0.132857
      8.35860      9.17691      1.67346        -0.050257     -0.002821     -0.136438
      1.55531      2.75565      1.52693         0.134949      0.137612      0.036468
     10.59967      0.02659      1.63704         0.085941     -0.090592     -0.112474
     -1.53286      5.27803      8.17115         0.060545     -0.051864      0.085902
      3.11507      7.82223      8.22986         0.151293      0.193399      0.110106
      9.92635      3.93000      3.41047         0.134769      0.030777      0.276187
      5.25760      1.34241      3.46380         0.061699      0.103474      0.014264
      1.59912     10.60950     11.28206         0.017674     -0.146284      0.033809
     -3.00549      8.04964     11.32573        -0.152124      0.067838     -0.117610
      8.44077      6.60192      6.53749        -0.060788      0.069926     -0.008974
      3.73407      4.05576      6.46169        -0.062751     -0.124668     -0.105408
     -1.51740      2.70508      1.64256        -0.047388      0.275883     -0.137901
     -1.48388     10.71019     11.37348        -0.158272      0.380398      0.029241
     -1.48549      5.33182     11.40596         0.141568      0.028079      0.318832
      5.36076      1.30354      6.53275         0.448457     -0.512661      0.382436
      5.32797      9.26034      1.72476         0.205091     -0.719967     -0.814073
      5.29252      6.73156      6.37150         0.393082      0.060714     -0.058821
      3.14484      0.05284      1.50966         0.186549      0.205368     -0.303444
      1.51656      5.14083      8.22477        -0.698405     -0.377163      0.196141
      1.53053     10.59534      8.18421        -0.664494      1.060547     -0.032756
      8.32817      1.22253      3.31513        -0.147611      0.057190      0.226169
      8.41076      9.16749     13.10241        -0.223493      0.025954     -0.424653
      8.40800      6.58383      3.42803         0.114221     -0.401608      0.205453
     10.63634      0.12966     13.04909         0.044960      0.022830     -0.153130
      1.51508      2.74849     12.97143        -0.411398      0.043517     -0.501400
     11.73547      1.28090      1.98861         0.070662     -0.006677      0.039628
     -1.93737      9.34780     11.83614        -0.024590     -0.144471      0.084975
      0.01077      5.48380     11.88197        -0.156854      0.067610      0.041267
     -1.87089      6.92826      7.88453         0.113525      0.003484     -0.066872
      1.93859      6.56461      7.93237         0.069396      0.268720     -0.108590
      6.87214      1.53493      6.86524        -0.397834      0.061531     -0.019763
      4.85235     10.91946     12.74168        -0.116390      0.334625     -0.065460
      6.75533      9.73039      2.04299        -0.138846     -0.014655      0.028344
     -4.73961     10.56984     13.06188        -0.102563     -0.162739      0.026134
      8.78517      2.63280      3.04449        -0.012291      0.020348     -0.074129
      4.91704      5.30619      6.80233         0.008605     -0.051289      0.070863
      4.94706      2.99914      3.43103        -0.132963      0.250528     -0.000584
      2.01613      8.97077     11.36185         0.029538     -0.074443      0.005323
      0.02450     10.36338      7.82647         0.502530     -0.072087      0.003435
      8.68470      4.94594      6.89216        -0.152507     -0.016567      0.076105
      0.08397      2.44972     12.51389         0.394658      0.025815      0.102802
      1.98699      1.04472      1.57927         0.041983     -0.167320      0.018595
      6.86658      6.36921      3.43607         0.018091     -0.004543      0.080762
     11.33372      3.71964      2.41331         0.120347     -0.100257     -0.084546
     -2.37475     11.80003     11.95639         0.217943     -0.169017     -0.182958
     -2.09394      4.19464     12.19952        -0.118040      0.000201      0.017270
     11.14563      4.13971      7.55953         0.067910     -0.024772      0.090804
      4.36363      7.76796      7.00803        -0.167168      0.129463      0.059327
      4.88517      0.23962      7.56509        -0.030299      0.302182     -0.225039
      4.35308      8.11655     12.34556        -0.404295     -0.333130     -0.342546
      5.02116      7.94070      2.47583         0.048724      0.355099     -0.094422
      4.19419      0.32440      2.56870        -0.133136     -0.108199     -0.091973
     -4.37022      7.74525      7.32579         0.022802      0.032649     -0.001585
      2.08612      3.87984     12.06261         0.054032     -0.242851      0.180015
      2.65035      3.75518      2.32144         0.009274      0.029602      0.003400
      2.50986     11.68264     12.27131         0.039658      0.054935      0.038924
      8.78160      7.77914      2.56738         0.079024      0.321077     -0.241584
      2.02320     11.66739      7.17438        -0.009153     -0.332763      0.231443
      2.50277      4.12722      7.68946         0.039866     -0.077772      0.035573
     -4.47396      8.19057     12.26318         0.012501      0.027896      0.022598
      9.17405      0.20027      2.59642        -0.015236     -0.114061     -0.009407
     -0.07875      2.85475      2.11185        -0.201886     -0.024486      0.024253
     -0.04772     10.95546     11.74702        -0.034679      0.020012      0.036682
     -2.18764      6.60676     11.80353         0.029020     -0.008767      0.068013
      0.12173      4.87733      7.70304         0.412729      0.059144      0.098059
      2.27871      9.34779      7.92350         0.438356     -0.796767     -0.133147
      4.60166      2.55252      6.80264        -0.201174      0.338022      0.065945
      6.98603      9.17186     12.58658         0.283975      0.043541     -0.008667
      4.34792     10.29680      2.20565        -0.220139      0.262272      0.114400
      2.38233      1.54603     12.69849         0.017212     -0.041573     -0.004966
      9.09395      5.35807      2.84748        -0.110809      0.135640     -0.059199
      6.73701      7.05024      6.72712        -0.205070     -0.040558     -0.070321
      6.88434      1.01041      2.93751         0.021271     -0.062828     -0.057979
     -2.42672      9.48049      7.64086        -0.294948     -0.360580     -0.203167
      2.46017      6.42287     11.74578         0.304410      0.407870      0.105798
      4.41065      5.55266      3.10836        -0.195106     -0.065399      0.170017
     11.13639      1.51626     12.67732        -0.123793     -0.183755     -0.049739
     -4.25050     10.45092      1.76450        -0.038553     -0.145086      0.030985
      9.33315      2.40003      6.94437         0.287909      0.365390      0.162628
     -1.60749      2.97709      0.13720         0.004986     -0.018587      0.388375
     -1.62354     10.82602      9.82235        -0.022328      0.001762      0.267124
     -1.49453      5.04503      9.94124        -0.029131     -0.032829     -0.435022
      3.72455      7.69327      9.80678        -0.028273     -0.013069     -0.066102
      5.22234      0.74487      5.14348        -0.051827     -0.085380     -0.126797
      5.18502      9.02362      0.21373         0.061043      0.122155      1.012928
      3.80494      0.11470      0.11487        -0.074032      0.005314      0.350524
     10.30467      3.91876      5.06073        -0.018727     -0.014695     -0.181836
      5.97816      5.89853      0.91823        -0.005278      0.167211      0.433231
     -3.34370      8.19081      9.69037         0.020385      0.005486      0.102244
      1.49482      4.91498      9.77834         0.033993      0.000210     -0.480254
      3.09578      4.16072      4.89846         0.048884      0.026173     -0.041700
      3.42236     11.87853     14.56723        -0.033018     -0.014190      0.186553
      8.38337      8.63157     14.57275         0.152662      0.038133      0.420205
      8.47397      0.91904      4.85259         0.026268     -0.013533     -0.213778
      1.65025     11.14623      9.58647         0.015737     -0.044311     -0.203985
      1.56761      3.22144     14.39813         0.018520      0.081179      0.195496
      8.83186      6.86566      4.83962        -0.000899      0.025334      0.064599
 -----------------------------------------------------------------------------------
    total drift:                                0.381957      0.427566      0.158401


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1007.98622131 eV

  energy  without entropy=    -1007.98622131  energy(sigma->0) =    -1007.98622131
 
 d Force =-0.5793025E-01[-0.126E+00, 0.102E-01]  d Energy =-0.8329924E-01 0.254E-01
 d Force =-0.1142555E+01[-0.170E+01,-0.590E+00]  d Ewald  =-0.5117768E+00-0.631E+00


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


    POTLOK:  cpu time      2.3523: real time      2.3591


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


 stress matrix after NEB project (eV)
      4.86949      0.57684     -0.66521
      0.57495      9.87420      0.77618
     -0.66638      0.77804      2.53557
  FORCES: max atom, RMS     1.251953    0.376646
  FORCE total and by dimension    3.932304    1.060547
  Stress total and by dimension   11.419222    9.874202


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


    WAVPRE:  cpu time      0.0244: real time      0.0249
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0038: real time      0.0038

 real space projection operators:
  total allocation   :      45347.00 KBytes
  max/ min on nodes  :       1566.75        981.09

    ORTHCH:  cpu time      0.1856: real time      0.1860
    POTLOK:  cpu time      2.2906: real time      2.2968
    EDDIAG:  cpu time      0.4957: real time      0.4974
     LOOP+:  cpu time    294.5031: real time    295.3338


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      3.1658: real time      3.1748
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1733: real time      3.1823

 eigenvalue-minimisations  :  3550
 total energy-change (2. order) :-0.7481015E-01  (-0.1735608E+01)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526582 magnetization      -0.0143805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66174.52873018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.94329217
  PAW double counting   =     84614.23362271   -92050.92965415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.00527674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06102339 eV

  energy without entropy =    -1008.06102339  energy(sigma->0) =    -1008.06102339


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




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


    TRIAL :  cpu time      3.1285: real time      3.1373
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1294: real time      3.1385

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.5495776E-01  (-0.5495773E-01)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526582 magnetization      -0.0143805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66174.52873018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.94329217
  PAW double counting   =     84614.23362271   -92050.92965415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.06023450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.11598115 eV

  energy without entropy =    -1008.11598115  energy(sigma->0) =    -1008.11598115


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




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


    TRIAL :  cpu time      3.5363: real time      3.5466
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5375: real time      3.5479

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.3886180E-02  (-0.3886181E-02)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526582 magnetization      -0.0143805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66174.52873018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.94329217
  PAW double counting   =     84614.23362271   -92050.92965415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.06412068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.11986733 eV

  energy without entropy =    -1008.11986733  energy(sigma->0) =    -1008.11986733


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




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


    TRIAL :  cpu time      3.1672: real time      3.1761
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1683: real time      3.1776

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.5268066E-03  (-0.5268070E-03)
 number of electron     771.0000024 magnetization      -1.0000001
 augmentation part      164.2526582 magnetization      -0.0143805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66174.52873018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.94329217
  PAW double counting   =     84614.23362271   -92050.92965415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.06464749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.12039414 eV

  energy without entropy =    -1008.12039414  energy(sigma->0) =    -1008.12039414


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      3.1759: real time      3.1849
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1580: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      3.3350: real time      3.3447

 eigenvalue-minimisations  :  3630
 total energy-change (2. order) :-0.8104596E-04  (-0.8104598E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1532354 magnetization      -0.0139505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66174.52873018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.94329217
  PAW double counting   =     84614.23362271   -92050.92965415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21898.06472853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.12047519 eV

  energy without entropy =    -1008.12047519  energy(sigma->0) =    -1008.12047519


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4499: real time      0.4512
    SETDIJ:  cpu time      1.7686: real time      1.7734
    TRIAL :  cpu time      1.8521: real time      1.8577
    CORREC:  cpu time      3.1398: real time      3.1486
    CHARGE:  cpu time      0.1502: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.3616: real time      7.3830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1226907E+00  (-0.1722463E-01)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1235353 magnetization      -0.0139357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66274.41565039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.96181430
  PAW double counting   =     84428.73328865   -91858.10631934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21811.39664055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1007.99778454 eV

  energy without entropy =    -1007.99778454  energy(sigma->0) =    -1007.99778454


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4480
    SETDIJ:  cpu time      1.8684: real time      1.8736
    TRIAL :  cpu time      1.8663: real time      1.8720
    CORREC:  cpu time      3.1919: real time      3.2009
    CHARGE:  cpu time      0.1721: real time      0.1725
    --------------------------------------------
      LOOP:  cpu time      7.5467: real time      7.5683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1715986E-01  (-0.3066113E-01)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1357200 magnetization      -0.0137178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66266.42587816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.59651394
  PAW double counting   =     84426.16704309   -91852.74373279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21821.83461328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.01494439 eV

  energy without entropy =    -1008.01494439  energy(sigma->0) =    -1008.01494439


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      1.8670: real time      1.8721
    TRIAL :  cpu time      1.8415: real time      1.8467
    CORREC:  cpu time      3.2150: real time      3.2244
    CHARGE:  cpu time      0.1528: real time      0.1533
    --------------------------------------------
      LOOP:  cpu time      7.5342: real time      7.5560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3142636E-01  (-0.4183530E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1027861 magnetization      -0.0137538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66237.56325918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.65438321
  PAW double counting   =     84483.72427686   -91915.10095758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.98653687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.04637075 eV

  energy without entropy =    -1008.04637075  energy(sigma->0) =    -1008.04637075


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.8418: real time      1.8469
    TRIAL :  cpu time      1.8527: real time      1.8583
    CORREC:  cpu time      3.1755: real time      3.1846
    CHARGE:  cpu time      0.1931: real time      0.1935
    --------------------------------------------
      LOOP:  cpu time      7.5089: real time      7.5306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4056412E-02  (-0.3588538E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.0377925 magnetization      -0.0138220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66235.53901643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.45824946
  PAW double counting   =     84495.24444918   -91926.64028279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.79954937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.05042716 eV

  energy without entropy =    -1008.05042716  energy(sigma->0) =    -1008.05042716


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.5224: real time      0.5241
    SETDIJ:  cpu time      1.8370: real time      1.8419
    TRIAL :  cpu time      1.8986: real time      1.9044
    CORREC:  cpu time      3.1973: real time      3.2064
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.6070: real time      7.6292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3453727E-02  (-0.2595094E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.0173787 magnetization      -0.0139812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66230.62184262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16778780
  PAW double counting   =     84502.22568712   -91931.27276753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.77846846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.05388089 eV

  energy without entropy =    -1008.05388089  energy(sigma->0) =    -1008.05388089


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4469
    SETDIJ:  cpu time      1.8477: real time      1.8549
    TRIAL :  cpu time      1.9850: real time      1.9908
    CORREC:  cpu time      3.2138: real time      3.2228
    CHARGE:  cpu time      0.1500: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.6433: real time      7.6675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2689762E-02  (-0.2408950E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.0451925 magnetization      -0.0142777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66228.75238556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.03244836
  PAW double counting   =     84507.11454735   -91936.01686972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.66003388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.05657065 eV

  energy without entropy =    -1008.05657065  energy(sigma->0) =    -1008.05657065


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4547
    SETDIJ:  cpu time      1.8466: real time      1.8517
    TRIAL :  cpu time      1.8429: real time      1.8485
    CORREC:  cpu time      3.1751: real time      3.1839
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.4706: real time      7.4918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493773E-02  (-0.3152595E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1141916 magnetization      -0.0147366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66226.65689021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89456471
  PAW double counting   =     84507.84479484   -91938.21930989
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.14794667
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.05906442 eV

  energy without entropy =    -1008.05906442  energy(sigma->0) =    -1008.05906442


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4481
    SETDIJ:  cpu time      1.8920: real time      1.8970
    TRIAL :  cpu time      1.8400: real time      1.8456
    CORREC:  cpu time      3.1711: real time      3.1800
    CHARGE:  cpu time      0.1504: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5013: real time      7.5230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3563622E-02  (-0.1231735E-02)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1432886 magnetization      -0.0147428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.36951334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63700428
  PAW double counting   =     84506.12516568   -91939.22157694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.45943054
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06262805 eV

  energy without entropy =    -1008.06262805  energy(sigma->0) =    -1008.06262805


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.8304: real time      1.8355
    TRIAL :  cpu time      1.8513: real time      1.8569
    CORREC:  cpu time      3.2394: real time      3.2485
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5223: real time      7.5440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1491406E-02  (-0.6541784E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1517517 magnetization      -0.0144921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66221.31468787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56157758
  PAW double counting   =     84506.15012603   -91940.31382856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.37302943
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06411945 eV

  energy without entropy =    -1008.06411945  energy(sigma->0) =    -1008.06411945


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4460
    SETDIJ:  cpu time      1.8844: real time      1.8894
    TRIAL :  cpu time      1.8318: real time      1.8375
    CORREC:  cpu time      3.2324: real time      3.2418
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5459: real time      7.5678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5939153E-03  (-0.8208228E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1545760 magnetization      -0.0140984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66221.14119710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54039375
  PAW double counting   =     84506.86669700   -91941.02064008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.53568974
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06471337 eV

  energy without entropy =    -1008.06471337  energy(sigma->0) =    -1008.06471337


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      1.8473: real time      1.8524
    TRIAL :  cpu time      1.8424: real time      1.8480
    CORREC:  cpu time      3.1529: real time      3.1618
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4513: real time      7.4729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6558570E-03  (-0.5080384E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1557032 magnetization      -0.0139263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66220.83505215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51626679
  PAW double counting   =     84507.80812649   -91941.37417495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.40625820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06536922 eV

  energy without entropy =    -1008.06536922  energy(sigma->0) =    -1008.06536922


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4484
    SETDIJ:  cpu time      1.8495: real time      1.8544
    TRIAL :  cpu time      1.8519: real time      1.8574
    CORREC:  cpu time      3.1869: real time      3.1962
    CHARGE:  cpu time      0.1609: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.4972: real time      7.5189

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3438537E-03  (-0.2584858E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1588723 magnetization      -0.0140484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66220.88939602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51520173
  PAW double counting   =     84508.73761097   -91941.92279292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.73205964
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06571308 eV

  energy without entropy =    -1008.06571308  energy(sigma->0) =    -1008.06571308


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5189: real time      0.5203
    SETDIJ:  cpu time      1.8648: real time      1.8700
    TRIAL :  cpu time      1.8887: real time      1.8944
    CORREC:  cpu time      3.2216: real time      3.2307
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.6454: real time      7.6672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2347816E-03  (-0.2454519E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1619483 magnetization      -0.0142358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66221.36681053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53763286
  PAW double counting   =     84509.48343761   -91942.85665284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.08927776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06594786 eV

  energy without entropy =    -1008.06594786  energy(sigma->0) =    -1008.06594786


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4472
    SETDIJ:  cpu time      1.8818: real time      1.8868
    TRIAL :  cpu time      1.8785: real time      1.8841
    CORREC:  cpu time      3.1959: real time      3.2049
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5534: real time      7.5753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2286822E-03  (-0.1397784E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1632283 magnetization      -0.0142768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66221.78318883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56066027
  PAW double counting   =     84510.33309042   -91943.79046244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.61199877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06617654 eV

  energy without entropy =    -1008.06617654  energy(sigma->0) =    -1008.06617654


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4478
    SETDIJ:  cpu time      1.8319: real time      1.8370
    TRIAL :  cpu time      1.8404: real time      1.8459
    CORREC:  cpu time      3.1911: real time      3.2000
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4619: real time      7.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1376902E-03  (-0.1455688E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1658450 magnetization      -0.0143631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66221.99011391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57157601
  PAW double counting   =     84510.73237355   -91944.20534657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.40052611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06631423 eV

  energy without entropy =    -1008.06631423  energy(sigma->0) =    -1008.06631423


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4462: real time      0.4477
    SETDIJ:  cpu time      1.8595: real time      1.8645
    TRIAL :  cpu time      1.8357: real time      1.8411
    CORREC:  cpu time      3.2236: real time      3.2328
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5166: real time      7.5384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531886E-03  (-0.1043170E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1677139 magnetization      -0.0144296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.36740354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59111901
  PAW double counting   =     84511.37934120   -91944.90494170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.99030519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06646742 eV

  energy without entropy =    -1008.06646742  energy(sigma->0) =    -1008.06646742


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4584: real time      0.4595
    SETDIJ:  cpu time      1.8340: real time      1.8390
    TRIAL :  cpu time      1.9164: real time      1.9221
    CORREC:  cpu time      3.2201: real time      3.2291
    CHARGE:  cpu time      0.1498: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.5797: real time      7.6017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157702E-03  (-0.7683106E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1697135 magnetization      -0.0144715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.52053357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59982628
  PAW double counting   =     84511.60648660   -91945.16712536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.81095994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06658319 eV

  energy without entropy =    -1008.06658319  energy(sigma->0) =    -1008.06658319


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4468
    SETDIJ:  cpu time      1.8528: real time      1.8580
    TRIAL :  cpu time      1.8380: real time      1.8437
    CORREC:  cpu time      3.1859: real time      3.1948
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.4758: real time      7.4972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9123744E-04  (-0.5341995E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1706066 magnetization      -0.0144815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.70305850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60900244
  PAW double counting   =     84511.89043264   -91945.50846203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.58031178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06667443 eV

  energy without entropy =    -1008.06667443  energy(sigma->0) =    -1008.06667443


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4689
    SETDIJ:  cpu time      1.8404: real time      1.8453
    TRIAL :  cpu time      1.8383: real time      1.8439
    CORREC:  cpu time      3.1811: real time      3.1900
    CHARGE:  cpu time      0.1499: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4784: real time      7.4999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5491436E-04  (-0.1189732E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1740278 magnetization      -0.0145017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.72785743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61142017
  PAW double counting   =     84511.96909874   -91945.58019783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.56491580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06672934 eV

  energy without entropy =    -1008.06672934  energy(sigma->0) =    -1008.06672934


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4451
    SETDIJ:  cpu time      1.8548: real time      1.8599
    TRIAL :  cpu time      1.8407: real time      1.8463
    CORREC:  cpu time      3.2802: real time      3.2894
    CHARGE:  cpu time      0.1728: real time      0.1732
    --------------------------------------------
      LOOP:  cpu time      7.5934: real time      7.6152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366753E-03  (-0.3316401E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1747049 magnetization      -0.0144958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.99655966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62547622
  PAW double counting   =     84512.40314049   -91946.10715005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.21749581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06686602 eV

  energy without entropy =    -1008.06686602  energy(sigma->0) =    -1008.06686602


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4777: real time      0.4790
    SETDIJ:  cpu time      1.8483: real time      1.8534
    TRIAL :  cpu time      1.9519: real time      1.9574
    CORREC:  cpu time      3.1764: real time      3.1856
    CHARGE:  cpu time      0.1502: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.6056: real time      7.6276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3104303E-04  (-0.6302244E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1766710 magnetization      -0.0144474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.02826964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62714902
  PAW double counting   =     84512.47934831   -91946.20359592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.16725162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06689706 eV

  energy without entropy =    -1008.06689706  energy(sigma->0) =    -1008.06689706


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4467
    SETDIJ:  cpu time      1.8571: real time      1.8623
    TRIAL :  cpu time      1.8567: real time      1.8623
    CORREC:  cpu time      3.2175: real time      3.2266
    CHARGE:  cpu time      0.1544: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.5325: real time      7.5541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7124149E-04  (-0.3654081E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1772911 magnetization      -0.0144039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.11102159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63184987
  PAW double counting   =     84512.68422032   -91946.45958334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.03815636
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06696830 eV

  energy without entropy =    -1008.06696830  energy(sigma->0) =    -1008.06696830


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4547
    SETDIJ:  cpu time      1.8651: real time      1.8701
    TRIAL :  cpu time      1.8398: real time      1.8454
    CORREC:  cpu time      3.2159: real time      3.2251
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.5263: real time      7.5480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3681159E-04  (-0.4069185E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1787460 magnetization      -0.0143197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.11746450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63251243
  PAW double counting   =     84512.72333029   -91946.51318102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.01792511
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06700511 eV

  energy without entropy =    -1008.06700511  energy(sigma->0) =    -1008.06700511


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4483
    SETDIJ:  cpu time      1.8357: real time      1.8408
    TRIAL :  cpu time      1.8317: real time      1.8373
    CORREC:  cpu time      3.1981: real time      3.2070
    CHARGE:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      7.4867: real time      7.5079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715970E-04  (-0.2791758E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1791895 magnetization      -0.0142837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.15615565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63470692
  PAW double counting   =     84512.85851342   -91946.69285498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.93698478
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06705227 eV

  energy without entropy =    -1008.06705227  energy(sigma->0) =    -1008.06705227


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4554
    SETDIJ:  cpu time      1.8471: real time      1.8522
    TRIAL :  cpu time      1.8389: real time      1.8444
    CORREC:  cpu time      3.2135: real time      3.2228
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5054: real time      7.5273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2843370E-04  (-0.3183707E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1805765 magnetization      -0.0142046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.13509929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63396032
  PAW double counting   =     84512.88777624   -91946.72823145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.95120932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06708071 eV

  energy without entropy =    -1008.06708071  energy(sigma->0) =    -1008.06708071


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8549: real time      1.8602
    TRIAL :  cpu time      1.8567: real time      1.8623
    CORREC:  cpu time      3.2712: real time      3.2803
    CHARGE:  cpu time      0.1593: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.5883: real time      7.6104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3707291E-04  (-0.2218395E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1807654 magnetization      -0.0141724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.16553691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63528136
  PAW double counting   =     84513.02129485   -91946.91695961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.86692027
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06711778 eV

  energy without entropy =    -1008.06711778  energy(sigma->0) =    -1008.06711778


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4627
    SETDIJ:  cpu time      1.8593: real time      1.8644
    TRIAL :  cpu time      1.8345: real time      1.8401
    CORREC:  cpu time      3.1883: real time      3.1972
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4955: real time      7.5168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2276579E-04  (-0.2680514E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1823348 magnetization      -0.0141262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.09105765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63249689
  PAW double counting   =     84512.96871264   -91946.84842432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.95459091
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06714055 eV

  energy without entropy =    -1008.06714055  energy(sigma->0) =    -1008.06714055


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4462
    SETDIJ:  cpu time      1.8689: real time      1.8739
    TRIAL :  cpu time      1.8402: real time      1.8458
    CORREC:  cpu time      3.2081: real time      3.2171
    CHARGE:  cpu time      0.1759: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      7.5393: real time      7.5611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3005879E-04  (-0.6712591E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1856409 magnetization      -0.0140242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66223.13856082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63428280
  PAW double counting   =     84513.09473720   -91947.05236754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.83098504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06717061 eV

  energy without entropy =    -1008.06717061  energy(sigma->0) =    -1008.06717061


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4658
    SETDIJ:  cpu time      1.8596: real time      1.8648
    TRIAL :  cpu time      2.0029: real time      2.0088
    CORREC:  cpu time      3.1874: real time      3.1965
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.6657: real time      7.6878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9131184E-04  (-0.1710454E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1859247 magnetization      -0.0140358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.99909476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62861478
  PAW double counting   =     84513.17935244   -91947.23490433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.86695285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06726192 eV

  energy without entropy =    -1008.06726192  energy(sigma->0) =    -1008.06726192


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4473: real time      0.4488
    SETDIJ:  cpu time      1.8804: real time      1.8855
    TRIAL :  cpu time      2.0044: real time      2.0103
    CORREC:  cpu time      3.1888: real time      3.1978
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.6722: real time      7.6940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1677961E-04  (-0.1525288E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1867501 magnetization      -0.0140783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.97188596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62747602
  PAW double counting   =     84513.15567912   -91947.21778880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.88648186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06727870 eV

  energy without entropy =    -1008.06727870  energy(sigma->0) =    -1008.06727870


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4493: real time      0.4503
    SETDIJ:  cpu time      1.8857: real time      1.8909
    TRIAL :  cpu time      1.8516: real time      1.8572
    CORREC:  cpu time      3.1929: real time      3.2019
    CHARGE:  cpu time      0.1507: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5312: real time      7.5531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612018E-04  (-0.2354882E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1885117 magnetization      -0.0141912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.93814895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62599077
  PAW double counting   =     84513.12722234   -91947.22005409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.88802769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06729482 eV

  energy without entropy =    -1008.06729482  energy(sigma->0) =    -1008.06729482


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4464: real time      0.4476
    SETDIJ:  cpu time      1.8429: real time      1.8480
    TRIAL :  cpu time      1.8352: real time      1.8405
    CORREC:  cpu time      3.2239: real time      3.2331
    CHARGE:  cpu time      0.1550: real time      0.1554
    --------------------------------------------
      LOOP:  cpu time      7.5049: real time      7.5261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2786427E-04  (-0.4584035E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1921422 magnetization      -0.0144655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.85819692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62257840
  PAW double counting   =     84513.04611779   -91947.20180920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.90173555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06732268 eV

  energy without entropy =    -1008.06732268  energy(sigma->0) =    -1008.06732268


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4520
    SETDIJ:  cpu time      1.8510: real time      1.8559
    TRIAL :  cpu time      1.9258: real time      1.9315
    CORREC:  cpu time      3.1887: real time      3.1980
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5680: real time      7.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5711935E-04  (-0.1642899E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1925487 magnetization      -0.0144783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.65982712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61435138
  PAW double counting   =     84512.81903136   -91947.09358214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.97307609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06737980 eV

  energy without entropy =    -1008.06737980  energy(sigma->0) =    -1008.06737980


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4491: real time      0.4503
    SETDIJ:  cpu time      1.8499: real time      1.8551
    TRIAL :  cpu time      1.8912: real time      1.8967
    CORREC:  cpu time      3.2122: real time      3.2213
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5582: real time      7.5800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647527E-04  (-0.7867763E-05)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1928555 magnetization      -0.0145092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.68374963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61519965
  PAW double counting   =     84512.83407088   -91947.13314376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.92549621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06739628 eV

  energy without entropy =    -1008.06739628  energy(sigma->0) =    -1008.06739628


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4524
    SETDIJ:  cpu time      1.8576: real time      1.8626
    TRIAL :  cpu time      1.8390: real time      1.8442
    CORREC:  cpu time      3.2588: real time      3.2682
    EDDIAG:  cpu time      0.5014: real time      0.5027
    CHARGE:  cpu time      0.1554: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      8.0643: real time      8.0872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7934446E-05  (-0.8897700E-05)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1936210 magnetization      -0.0145566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.32428935
  Ewald energy   TEWEN  =     -3248.37540816
  -Hartree energ DENC   =    -66222.64579807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61370711
  PAW double counting   =     84512.76991967   -91947.07156048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.95939525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06740421 eV

  energy without entropy =    -1008.06740421  energy(sigma->0) =    -1008.06740421


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


  average scaling for gradient   0.2093


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6783       2 -53.8191       3 -54.1214       4 -54.1796       5 -52.6717
       6 -51.6896       7 -51.7708       8 -52.0446       9 -51.6321      10-106.2370
      11-105.8347      12-105.4933      13-106.3048      14-105.4437      15-106.0137
      16-104.7753      17-105.6711      18-105.3012      19-105.5971      20-105.7181
      21-105.4907      22-104.6328      23-105.5452      24 -84.9119      25 -85.6207
      26 -85.2676      27 -86.0091      28 -85.3114      29 -84.3935      30 -85.1507
      31 -85.2236      32 -86.0662      33 -85.4394      34 -85.5486      35 -84.9952
      36 -85.0332      37 -85.4753      38-125.3225      39-125.6478      40-126.2709
      41-123.5348      42-125.4325      43-126.7652      44-125.2436      45-125.5843
      46-125.9286      47-125.4417      48-125.3972      49-123.8294      50-124.0724
      51-126.8303      52-123.4159      53-125.6019      54-125.2905      55-125.7329
      56-125.0479      57-125.7442      58-125.3930      59-123.3963      60-125.3374
      61-126.7111      62-123.8767      63-125.8131      64-125.4088      65-123.3677
      66-126.2870      67-123.7171      68-125.2954      69-125.4947      70-126.7106
      71-125.3274      72-125.5896      73-125.5525      74-125.0582      75-125.6135
      76-125.4489      77-125.0384      78-125.9759      79-125.8826      80-125.5416
      81-125.4863      82-125.7301      83-125.1117      84-125.1665      85-125.4594
      86-125.0666      87-125.0939      88-124.5707      89-125.3059      90-125.5792
      91-125.0609      92-125.2894      93-126.6993      94-125.2504      95-123.9048
      96-125.8688      97-125.4708      98-125.3951      99-123.6031     100-123.5908
     101-123.7672     102-126.2878     103-123.6708     104-125.4389     105-126.5181
     106-126.5296     107-125.9388     108-125.4986     109-124.8814
 
 
 
 E-fermi :  -0.4594     XC(G=0):  -6.4752     alpha+bet : -5.9244

 Fermi energy:        -0.4593712169

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1254      1.00000
      2    -140.0667      1.00000
      3    -139.7665      1.00000
      4    -138.6125      1.00000
      5    -137.9839      1.00000
      6    -137.7076      1.00000
      7    -137.6226      1.00000
      8    -137.5683      1.00000
      9    -115.0415      1.00000
     10    -107.1293      1.00000
     11    -107.0625      1.00000
     12    -106.8384      1.00000
     13    -106.6604      1.00000
     14    -106.5415      1.00000
     15    -106.4957      1.00000
     16    -106.4213      1.00000
     17    -106.3698      1.00000
     18    -106.3161      1.00000
     19    -106.3142      1.00000
     20    -106.2671      1.00000
     21    -106.1251      1.00000
     22    -105.6000      1.00000
     23    -105.4544      1.00000
     24     -94.3757      1.00000
     25     -94.3595      1.00000
     26     -94.3175      1.00000
     27     -94.2976      1.00000
     28     -94.2916      1.00000
     29     -94.2368      1.00000
     30     -94.0064      1.00000
     31     -93.9932      1.00000
     32     -93.9460      1.00000
     33     -92.8720      1.00000
     34     -92.8373      1.00000
     35     -92.7709      1.00000
     36     -92.2281      1.00000
     37     -92.1911      1.00000
     38     -92.1740      1.00000
     39     -91.9417      1.00000
     40     -91.9208      1.00000
     41     -91.9077      1.00000
     42     -91.8802      1.00000
     43     -91.8277      1.00000
     44     -91.8239      1.00000
     45     -91.8063      1.00000
     46     -91.7647      1.00000
     47     -91.7530      1.00000
     48     -71.0461      1.00000
     49     -70.9534      1.00000
     50     -70.8155      1.00000
     51     -66.8862      1.00000
     52     -66.8534      1.00000
     53     -66.8361      1.00000
     54     -66.8052      1.00000
     55     -66.7925      1.00000
     56     -66.7761      1.00000
     57     -66.5806      1.00000
     58     -66.5627      1.00000
     59     -66.5593      1.00000
     60     -66.4033      1.00000
     61     -66.3871      1.00000
     62     -66.3747      1.00000
     63     -66.3007      1.00000
     64     -66.2732      1.00000
     65     -66.2493      1.00000
     66     -66.2367      1.00000
     67     -66.2341      1.00000
     68     -66.1864      1.00000
     69     -66.1776      1.00000
     70     -66.1535      1.00000
     71     -66.1252      1.00000
     72     -66.1173      1.00000
     73     -66.1094      1.00000
     74     -66.0731      1.00000
     75     -66.0668      1.00000
     76     -66.0583      1.00000
     77     -66.0582      1.00000
     78     -66.0473      1.00000
     79     -66.0291      1.00000
     80     -66.0127      1.00000
     81     -66.0051      1.00000
     82     -66.0038      1.00000
     83     -65.9536      1.00000
     84     -65.8828      1.00000
     85     -65.8552      1.00000
     86     -65.8234      1.00000
     87     -65.3728      1.00000
     88     -65.3254      1.00000
     89     -65.2851      1.00000
     90     -65.2237      1.00000
     91     -65.1860      1.00000
     92     -65.1399      1.00000
     93     -25.6128      1.00000
     94     -25.2979      1.00000
     95     -25.0380      1.00000
     96     -24.9807      1.00000
     97     -24.8883      1.00000
     98     -24.8298      1.00000
     99     -24.6884      1.00000
    100     -24.6461      1.00000
    101     -24.5484      1.00000
    102     -24.3995      1.00000
    103     -24.3568      1.00000
    104     -24.3332      1.00000
    105     -24.1607      1.00000
    106     -23.8644      1.00000
    107     -23.4736      1.00000
    108     -23.3229      1.00000
    109     -23.2323      1.00000
    110     -23.1685      1.00000
    111     -22.9427      1.00000
    112     -22.9060      1.00000
    113     -22.7870      1.00000
    114     -22.7756      1.00000
    115     -22.6728      1.00000
    116     -22.6527      1.00000
    117     -22.6127      1.00000
    118     -22.5919      1.00000
    119     -22.5001      1.00000
    120     -22.4740      1.00000
    121     -22.3610      1.00000
    122     -22.3251      1.00000
    123     -22.3122      1.00000
    124     -22.2864      1.00000
    125     -22.2349      1.00000
    126     -22.2163      1.00000
    127     -22.1706      1.00000
    128     -22.1508      1.00000
    129     -22.1395      1.00000
    130     -22.0613      1.00000
    131     -22.0424      1.00000
    132     -22.0306      1.00000
    133     -22.0266      1.00000
    134     -22.0034      1.00000
    135     -21.9870      1.00000
    136     -21.9687      1.00000
    137     -21.9568      1.00000
    138     -21.9419      1.00000
    139     -21.9223      1.00000
    140     -21.8881      1.00000
    141     -21.8644      1.00000
    142     -21.8532      1.00000
    143     -21.8080      1.00000
    144     -21.7932      1.00000
    145     -21.7559      1.00000
    146     -21.7216      1.00000
    147     -21.6793      1.00000
    148     -21.6510      1.00000
    149     -21.6364      1.00000
    150     -21.5537      1.00000
    151     -21.5191      1.00000
    152     -20.8166      1.00000
    153     -20.5509      1.00000
    154     -20.5400      1.00000
    155     -20.3972      1.00000
    156     -20.1134      1.00000
    157     -20.0784      1.00000
    158     -19.8918      1.00000
    159     -19.8550      1.00000
    160     -19.8166      1.00000
    161     -19.7864      1.00000
    162     -19.7047      1.00000
    163     -19.6522      1.00000
    164     -19.4910      1.00000
    165     -14.0667      1.00000
    166     -13.2913      1.00000
    167     -13.2081      1.00000
    168     -12.9696      1.00000
    169     -12.6831      1.00000
    170     -12.4113      1.00000
    171     -12.2313      1.00000
    172     -12.1662      1.00000
    173     -12.0762      1.00000
    174     -11.8630      1.00000
    175     -11.8040      1.00000
    176     -11.6873      1.00000
    177     -11.6551      1.00000
    178     -11.4159      1.00000
    179     -11.1497      1.00000
    180     -10.7969      1.00000
    181     -10.7538      1.00000
    182     -10.7169      1.00000
    183     -10.5887      1.00000
    184     -10.4458      1.00000
    185     -10.3477      1.00000
    186     -10.2434      1.00000
    187     -10.1892      1.00000
    188     -10.0871      1.00000
    189     -10.0543      1.00000
    190      -9.9536      1.00000
    191      -9.8798      1.00000
    192      -9.7920      1.00000
    193      -9.7598      1.00000
    194      -9.6465      1.00000
    195      -9.6029      1.00000
    196      -9.4627      1.00000
    197      -9.4162      1.00000
    198      -9.3775      1.00000
    199      -9.3212      1.00000
    200      -9.2916      1.00000
    201      -9.2492      1.00000
    202      -9.2082      1.00000
    203      -9.1493      1.00000
    204      -9.0880      1.00000
    205      -9.0295      1.00000
    206      -9.0003      1.00000
    207      -8.9735      1.00000
    208      -8.9175      1.00000
    209      -8.8760      1.00000
    210      -8.8568      1.00000
    211      -8.8285      1.00000
    212      -8.7998      1.00000
    213      -8.7347      1.00000
    214      -8.6931      1.00000
    215      -8.6386      1.00000
    216      -8.6020      1.00000
    217      -8.4969      1.00000
    218      -8.4895      1.00000
    219      -8.4383      1.00000
    220      -8.4103      1.00000
    221      -8.3178      1.00000
    222      -8.2313      1.00000
    223      -8.1476      1.00000
    224      -7.8772      1.00000
    225      -7.6753      1.00000
    226      -7.5334      1.00000
    227      -7.4748      1.00000
    228      -7.4540      1.00000
    229      -7.4276      1.00000
    230      -7.3028      1.00000
    231      -7.2806      1.00000
    232      -7.1812      1.00000
    233      -7.1408      1.00000
    234      -7.0778      1.00000
    235      -7.0348      1.00000
    236      -6.9171      1.00000
    237      -6.8942      1.00000
    238      -6.8666      1.00000
    239      -6.7455      1.00000
    240      -6.7359      1.00000
    241      -6.7133      1.00000
    242      -6.6820      1.00000
    243      -6.6374      1.00000
    244      -6.5840      1.00000
    245      -6.5636      1.00000
    246      -6.5597      1.00000
    247      -6.5225      1.00000
    248      -6.4883      1.00000
    249      -6.4790      1.00000
    250      -6.4687      1.00000
    251      -6.4160      1.00000
    252      -6.4097      1.00000
    253      -6.3792      1.00000
    254      -6.3729      1.00000
    255      -6.3476      1.00000
    256      -6.3308      1.00000
    257      -6.2965      1.00000
    258      -6.2463      1.00000
    259      -6.2045      1.00000
    260      -6.1505      1.00000
    261      -6.1142      1.00000
    262      -6.0853      1.00000
    263      -6.0794      1.00000
    264      -6.0449      1.00000
    265      -5.9857      1.00000
    266      -5.9613      1.00000
    267      -5.9349      1.00000
    268      -5.9134      1.00000
    269      -5.8930      1.00000
    270      -5.8832      1.00000
    271      -5.8389      1.00000
    272      -5.8149      1.00000
    273      -5.7846      1.00000
    274      -5.7508      1.00000
    275      -5.7057      1.00000
    276      -5.6919      1.00000
    277      -5.6533      1.00000
    278      -5.5713      1.00000
    279      -5.5452      1.00000
    280      -5.5082      1.00000
    281      -5.4874      1.00000
    282      -5.4743      1.00000
    283      -5.4499      1.00000
    284      -5.4262      1.00000
    285      -5.3983      1.00000
    286      -5.3860      1.00000
    287      -5.3685      1.00000
    288      -5.3421      1.00000
    289      -5.3002      1.00000
    290      -5.2862      1.00000
    291      -5.2615      1.00000
    292      -5.2331      1.00000
    293      -5.1980      1.00000
    294      -5.1909      1.00000
    295      -5.1806      1.00000
    296      -5.1567      1.00000
    297      -5.1338      1.00000
    298      -5.1182      1.00000
    299      -5.1055      1.00000
    300      -5.0924      1.00000
    301      -5.0633      1.00000
    302      -5.0431      1.00000
    303      -4.9814      1.00000
    304      -4.9560      1.00000
    305      -4.9150      1.00000
    306      -4.9057      1.00000
    307      -4.8510      1.00000
    308      -4.7682      1.00000
    309      -4.7300      1.00000
    310      -4.7104      1.00000
    311      -4.6668      1.00000
    312      -4.6473      1.00000
    313      -4.6276      1.00000
    314      -4.5752      1.00000
    315      -4.5391      1.00000
    316      -4.5127      1.00000
    317      -4.4913      1.00000
    318      -4.4579      1.00000
    319      -4.4386      1.00000
    320      -4.4194      1.00000
    321      -4.3680      1.00000
    322      -4.3270      1.00000
    323      -4.3140      1.00000
    324      -4.3003      1.00000
    325      -4.2900      1.00000
    326      -4.2486      1.00000
    327      -4.2153      1.00000
    328      -4.2113      1.00000
    329      -4.1786      1.00000
    330      -4.1515      1.00000
    331      -4.1435      1.00000
    332      -4.1288      1.00000
    333      -4.1155      1.00000
    334      -4.0909      1.00000
    335      -4.0669      1.00000
    336      -4.0252      1.00000
    337      -4.0067      1.00000
    338      -3.9811      1.00000
    339      -3.9572      1.00000
    340      -3.9397      1.00000
    341      -3.9256      1.00000
    342      -3.9044      1.00000
    343      -3.8981      1.00000
    344      -3.8728      1.00000
    345      -3.8477      1.00000
    346      -3.8304      1.00000
    347      -3.8152      1.00000
    348      -3.8093      1.00000
    349      -3.7622      1.00000
    350      -3.7434      1.00000
    351      -3.7195      1.00000
    352      -3.6854      1.00000
    353      -3.6465      1.00000
    354      -3.6037      1.00000
    355      -3.5902      1.00000
    356      -3.5623      1.00000
    357      -3.5194      1.00000
    358      -3.5024      1.00000
    359      -3.4771      1.00000
    360      -3.4486      1.00000
    361      -3.4296      1.00000
    362      -3.3758      1.00000
    363      -3.3351      1.00000
    364      -3.3128      1.00000
    365      -3.2983      1.00000
    366      -3.2898      1.00000
    367      -3.2145      1.00000
    368      -3.0888      1.00000
    369      -2.9443      1.00000
    370      -2.8688      1.00000
    371      -2.8527      1.00000
    372      -2.7169      1.00000
    373      -2.6817      1.00000
    374      -2.6773      1.00000
    375      -2.6560      1.00000
    376      -2.5740      1.00000
    377      -2.4995      1.00000
    378      -2.4900      1.00000
    379      -2.1726      1.00000
    380      -2.0626      1.00000
    381      -1.4823      1.00000
    382      -1.4006      1.00000
    383      -1.1000      1.00000
    384      -0.8681      1.00000
    385      -0.8149      1.00000
    386       1.3170      0.00000
    387       3.1936      0.00000
    388       3.7973      0.00000
    389       4.1520      0.00000
    390       4.2493      0.00000
    391       4.5763      0.00000
    392       4.6651      0.00000
    393       4.7350      0.00000
    394       4.8444      0.00000
    395       4.9546      0.00000
    396       5.0869      0.00000
    397       5.2531      0.00000
    398       5.2546      0.00000
    399       5.3785      0.00000
    400       5.4187      0.00000
    401       5.4754      0.00000
    402       5.5500      0.00000
    403       5.5747      0.00000
    404       5.6237      0.00000
    405       5.6663      0.00000
    406       5.6904      0.00000
    407       5.7997      0.00000
    408       5.8972      0.00000
    409       6.0375      0.00000
    410       6.0817      0.00000
    411       6.1721      0.00000
    412       6.2305      0.00000
    413       6.2771      0.00000
    414       6.2868      0.00000
    415       6.3007      0.00000
    416       6.4001      0.00000
    417       6.4546      0.00000
    418       6.4728      0.00000
    419       6.5080      0.00000
    420       6.5517      0.00000
    421       6.6294      0.00000
    422       6.6509      0.00000
    423       6.6878      0.00000
    424       6.7010      0.00000
    425       6.7431      0.00000
    426       6.7440      0.00000
    427       6.7832      0.00000
    428       6.7992      0.00000
    429       6.8331      0.00000
    430       6.8600      0.00000
    431       6.8869      0.00000
    432       6.8936      0.00000
    433       6.9132      0.00000
    434       6.9434      0.00000
    435       6.9765      0.00000
    436       6.9908      0.00000
    437       7.0269      0.00000
    438       7.0701      0.00000
    439       7.0833      0.00000
    440       7.1004      0.00000
    441       7.1315      0.00000
    442       7.1512      0.00000
    443       7.1785      0.00000
    444       7.2192      0.00000
    445       7.2606      0.00000
    446       7.2964      0.00000
    447       7.3491      0.00000
    448       7.3780      0.00000
    449       7.3839      0.00000
    450       7.4427      0.00000
    451       7.4482      0.00000
    452       7.4882      0.00000
    453       7.5297      0.00000
    454       7.5605      0.00000
    455       7.5710      0.00000
    456       7.6008      0.00000
    457       7.6295      0.00000
    458       7.6493      0.00000
    459       7.6579      0.00000
    460       7.6868      0.00000
    461       7.6998      0.00000
    462       7.7337      0.00000
    463       7.7735      0.00000
    464       7.8034      0.00000
    465       7.8293      0.00000
    466       7.8361      0.00000
    467       7.8792      0.00000
    468       7.8897      0.00000
    469       7.9320      0.00000
    470       7.9544      0.00000
    471       7.9664      0.00000
    472       8.0127      0.00000
    473       8.0656      0.00000
    474       8.0733      0.00000
    475       8.0834      0.00000
    476       8.1128      0.00000
    477       8.1175      0.00000
    478       8.1550      0.00000
    479       8.2130      0.00000
    480       8.2512      0.00000
    481       8.2904      0.00000
    482       8.3166      0.00000
    483       8.3436      0.00000
    484       8.3675      0.00000
    485       8.3946      0.00000
    486       8.4359      0.00000
    487       8.4500      0.00000
    488       8.4669      0.00000
    489       8.5309      0.00000
    490       8.5770      0.00000
    491       8.6021      0.00000
    492       8.6131      0.00000
    493       8.6568      0.00000
    494       8.6632      0.00000
    495       8.6867      0.00000
    496       8.7107      0.00000
    497       8.7272      0.00000
    498       8.7701      0.00000
    499       8.8023      0.00000
    500       8.8136      0.00000
    501       8.8445      0.00000
    502       8.8810      0.00000
    503       8.9307      0.00000
    504       8.9622      0.00000
    505       9.0094      0.00000
    506       9.0416      0.00000
    507       9.0574      0.00000
    508       9.0833      0.00000
    509       9.1274      0.00000
    510       9.1442      0.00000
    511       9.1886      0.00000
    512       9.2214      0.00000
    513       9.2422      0.00000
    514       9.2800      0.00000
    515       9.2948      0.00000
    516       9.3750      0.00000
    517       9.3823      0.00000
    518       9.4204      0.00000
    519       9.4390      0.00000
    520       9.4695      0.00000
 Fermi energy:        -0.4593712169

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1254      1.00000
      2    -140.0667      1.00000
      3    -139.7666      1.00000
      4    -138.6125      1.00000
      5    -137.9840      1.00000
      6    -137.7076      1.00000
      7    -137.6227      1.00000
      8    -137.5684      1.00000
      9    -115.0418      1.00000
     10    -107.1293      1.00000
     11    -107.0626      1.00000
     12    -106.8385      1.00000
     13    -106.6604      1.00000
     14    -106.5414      1.00000
     15    -106.4971      1.00000
     16    -106.4212      1.00000
     17    -106.3700      1.00000
     18    -106.3161      1.00000
     19    -106.3142      1.00000
     20    -106.2671      1.00000
     21    -106.1251      1.00000
     22    -105.6000      1.00000
     23    -105.4545      1.00000
     24     -94.3758      1.00000
     25     -94.3595      1.00000
     26     -94.3175      1.00000
     27     -94.2976      1.00000
     28     -94.2916      1.00000
     29     -94.2368      1.00000
     30     -94.0064      1.00000
     31     -93.9932      1.00000
     32     -93.9460      1.00000
     33     -92.8720      1.00000
     34     -92.8373      1.00000
     35     -92.7708      1.00000
     36     -92.2282      1.00000
     37     -92.1913      1.00000
     38     -92.1743      1.00000
     39     -91.9416      1.00000
     40     -91.9208      1.00000
     41     -91.9077      1.00000
     42     -91.8803      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.864  16.270 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.014   0.018   0.009  -0.014
-16.430  -6.555  15.565  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.953  -0.022  -0.024 -64.462  -0.023
  0.099  -0.014   0.026  -0.022 -73.993   0.007  -0.023 -64.507
 -0.123   0.018  -0.025  -0.024   0.007 -73.923  -0.010   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.010 -56.243  -0.024
  0.088  -0.014   0.009  -0.023 -64.507   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.010   0.001 -64.438   0.000  -0.002
 -0.040   0.004  -0.018   8.092   0.033  -0.108   4.590   0.039
  0.060  -0.010  -0.024   0.033   8.162   0.046   0.039   4.673
 -0.069   0.012   0.007  -0.108   0.046   8.120  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.019  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.001
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.004  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.864  16.270 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.014   0.018   0.009  -0.014
-16.430  -6.555  15.565  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.953  -0.022  -0.024 -64.462  -0.023
  0.099  -0.014   0.026  -0.022 -73.994   0.007  -0.023 -64.507
 -0.123   0.018  -0.025  -0.024   0.007 -73.923  -0.010   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.010 -56.243  -0.024
  0.088  -0.014   0.009  -0.023 -64.507   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.010   0.001 -64.439   0.000  -0.002
 -0.040   0.004  -0.018   8.091   0.033  -0.108   4.590   0.039
  0.061  -0.010  -0.024   0.033   8.162   0.046   0.039   4.672
 -0.069   0.012   0.007  -0.108   0.046   8.120  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.019  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.001
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.032   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.004  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.083   0.002   0.099  -0.297   0.267  -0.104   0.320  -0.286   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.099  -0.000   3.300  -0.449   0.894  -1.408   0.482  -0.958   0.036  -0.012   0.022   0.046  -0.027  -0.062  -0.001
  0.001  -0.297  -0.001  -0.449   2.542  -0.429   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.068  -0.142   0.072  -0.063
 -0.002   0.267   0.001   0.894  -0.429   3.175  -0.958   0.462  -1.274   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.014
  0.001  -0.104   0.000  -1.408   0.482  -0.958   1.526  -0.517   1.026  -0.037   0.013  -0.024  -0.050   0.029   0.067   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.070
  0.002  -0.286  -0.001  -0.958   0.462  -1.274   1.026  -0.496   1.384  -0.024   0.012  -0.034  -0.070   0.038   0.037  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.046  -0.068   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.027  -0.142  -0.036   0.029   0.155   0.038  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.062   0.072  -0.034   0.067  -0.079   0.037  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.014   0.001   0.070  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.126  -0.050  -0.039   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.016  -0.012   0.021  -0.018   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.015  -0.016  -0.001  -0.016   0.018   0.001   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.053  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.050  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.020  -0.008   0.041  -0.022   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.001   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.005   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.003   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.021  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000  -0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
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 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
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 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
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  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
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 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0050: real time      0.0051
    FORNL :  cpu time      0.2759: real time      0.2769
    STRESS:  cpu time      2.7358: real time      2.7436
    FORCOR:  cpu time      0.4788: real time      0.4803
    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   964.32429   964.32429   964.32429
  Ewald   -2271.31211  1527.61003 -2505.01122  2404.95657 -2560.09290  1570.89270
  Hartree 20947.68437 24328.22918 20946.70624  2099.96511 -2404.69013  1610.62325
  E(xc)   -4580.10553 -4580.29077 -4579.13547     0.25974    -0.14215     0.22576
  Local  -34025.03892-41200.35986-33820.68230 -4488.18383  4965.01396 -3193.89359
  n-local   433.29632   437.92349   422.27613    -5.56497    10.31606     3.26626
  augment  3756.71858  3755.80751  3761.16319    -3.54584     0.48053     2.85439
  Kinetic 14775.89551 14769.82946 14811.12073    -7.79808   -10.61595     5.78119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.46250     3.07334     0.76158     0.08871     0.26943    -0.25005
  in kB       0.98714     2.07440     0.51404     0.05987     0.18185    -0.16877
  external pressure =        1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2373.72
      direct lattice vectors                 reciprocal lattice vectors
    13.744133882  0.007186769  0.056220078     0.072738423  0.042272916 -0.000541202
    -6.870882406 11.823018036  0.030107412    -0.000042327  0.084557349 -0.000461428
     0.062326213  0.079724862 14.603988226    -0.000279929 -0.000337058  0.068477480

  length of vectors
    13.744250744 13.674563502 14.604338832     0.084131863  0.084558619  0.068478882


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.350E+03 0.969E+03 0.872E+03   0.341E+03 -.977E+03 -.865E+03   0.906E+01 0.788E+01 -.678E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.607E+01 -.107E+01
   -.248E+03 0.188E+03 -.139E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.839E+01 -.196E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.539E+01 0.808E+01 0.339E+01
   0.390E+03 0.883E+02 -.717E+02   -.390E+03 -.968E+02 0.597E+02   0.157E-01 0.858E+01 0.118E+02
   0.247E+03 -.143E+03 0.241E+03   -.251E+03 0.136E+03 -.239E+03   0.340E+01 0.746E+01 -.163E+01
   0.366E+03 -.120E+03 0.808E+02   -.368E+03 0.115E+03 -.791E+02   0.193E+01 0.484E+01 -.165E+01
   -.221E+03 0.929E+02 -.133E+03   0.224E+03 -.875E+02 0.130E+03   -.325E+01 -.542E+01 0.237E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.239E+01 -.782E+01 0.110E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.886E+00 -.114E+01 -.217E+01
   0.246E+03 -.413E+02 0.149E+03   -.247E+03 0.410E+02 -.148E+03   0.531E+00 0.378E+00 -.679E+00
   0.586E+02 -.465E+01 0.293E+03   -.642E+02 0.166E+01 -.296E+03   0.562E+01 0.301E+01 0.304E+01
   -.425E+03 -.262E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.167E+01 -.344E+00 -.206E+01
   0.889E+02 -.199E+03 -.175E+03   -.847E+02 0.202E+03 0.179E+03   -.416E+01 -.305E+01 -.366E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.108E+03 0.156E+03   -.840E+00 -.526E+00 -.619E+00
   -.990E+02 0.282E+03 0.178E+03   0.925E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.425E+01
   -.232E+03 -.169E+03 0.304E+03   0.236E+03 0.166E+03 -.297E+03   -.352E+01 0.338E+01 -.756E+01
   -.301E+03 -.925E+02 0.191E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.464E-02 -.755E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.352E+03 -.168E+03   0.103E+01 -.878E+01 0.116E+01
   0.457E+01 -.309E+03 -.176E+03   -.252E+01 0.302E+03 0.178E+03   -.205E+01 0.667E+01 -.205E+01
   0.161E+03 0.142E+03 -.191E+03   -.162E+03 -.141E+03 0.182E+03   0.473E+00 -.983E+00 0.927E+01
   0.179E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.654E+01 0.199E+01 -.305E+01
   0.205E+03 0.128E+03 -.225E+03   -.209E+03 -.124E+03 0.216E+03   0.375E+01 -.345E+01 0.816E+01
   -.271E+02 -.994E+02 -.958E+02   0.272E+02 0.999E+02 0.961E+02   -.131E+00 -.447E+00 -.358E+00
   -.249E+02 -.136E+03 -.957E+02   0.256E+02 0.135E+03 0.100E+03   -.834E+00 0.151E+01 -.473E+01
   0.122E+03 0.391E+02 -.762E+02   -.125E+03 -.398E+02 0.739E+02   0.356E+01 0.777E+00 0.254E+01
   0.136E+03 0.205E+02 -.781E+02   -.138E+03 -.186E+02 0.740E+02   0.274E+01 -.216E+01 0.436E+01
   0.182E+03 -.897E+02 -.177E+03   -.182E+03 0.913E+02 0.176E+03   -.912E-01 -.189E+01 0.109E+01
   0.170E+02 -.163E+03 0.764E+02   -.168E+02 0.163E+03 -.813E+02   -.794E-01 -.639E-01 0.471E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.349E+00 -.140E+01 0.211E+00
   0.775E+01 0.132E+03 0.111E+03   -.877E+01 -.132E+03 -.115E+03   0.829E+00 -.627E+00 0.467E+01
   -.140E+03 -.208E+02 0.772E+02   0.142E+03 0.189E+02 -.736E+02   -.270E+01 0.234E+01 -.380E+01
   0.856E+01 0.144E+03 0.101E+03   -.891E+01 -.142E+03 -.105E+03   0.321E+00 -.177E+01 0.469E+01
   -.509E+02 -.885E+01 0.179E+03   0.506E+02 0.871E+01 -.182E+03   0.214E+00 0.170E+00 0.240E+01
   -.155E+03 -.622E+02 -.406E+02   0.157E+03 0.616E+02 0.430E+02   -.266E+01 0.425E+00 -.245E+01
   0.104E+03 -.901E+02 0.771E+02   -.103E+03 0.897E+02 -.777E+02   -.749E+00 0.491E+00 0.618E+00
   -.947E+02 0.808E+01 0.736E+02   0.931E+02 -.989E+01 -.709E+02   0.158E+01 0.192E+01 -.302E+01
   -.155E+03 0.366E+01 -.240E+03   0.158E+03 -.281E+02 0.254E+03   -.300E+01 0.245E+02 -.145E+02
   -.164E+03 -.973E+01 -.300E+03   0.165E+03 -.169E+02 0.322E+03   -.833E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.149E+02 0.276E+03   0.278E+03 0.155E+02 -.286E+03   -.201E+02 -.600E+00 0.969E+01
   0.136E+03 -.117E+02 0.271E+03   -.139E+03 0.391E+02 -.284E+03   0.385E+01 -.274E+02 0.137E+02
   0.161E+03 -.145E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.153E+02 -.203E+02
   -.841E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.800E+01 0.155E+02
   0.723E+02 -.342E+03 -.373E+03   -.533E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.154E+02
   0.732E+02 -.483E+02 0.158E+03   -.713E+02 0.736E+02 -.159E+03   -.187E+01 -.254E+02 0.840E+00
   0.107E+03 0.392E+02 0.240E+03   -.108E+03 -.993E+01 -.254E+03   0.970E+00 -.293E+02 0.139E+02
   -.160E+03 -.543E+02 -.216E+03   0.166E+03 0.296E+02 0.233E+03   -.604E+01 0.248E+02 -.169E+02
   -.191E+03 0.332E+02 0.102E+03   0.210E+03 -.297E+02 -.103E+03   -.199E+02 -.343E+01 0.115E+01
   0.214E+03 -.241E+02 -.158E+03   -.232E+03 0.221E+02 0.161E+03   0.177E+02 0.201E+01 -.299E+01
   -.174E+03 0.145E+03 0.262E+03   0.164E+03 -.160E+03 -.283E+03   0.100E+02 0.147E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.309E+02 0.322E+03   0.221E+02 0.189E+01 -.113E+02
   -.455E+02 0.194E+03 0.280E+03   0.244E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.990E+02 0.126E+03 -.171E+03   -.129E+03 -.118E+03 0.175E+03   0.303E+02 -.792E+01 -.353E+01
   -.592E+02 0.804E+01 -.301E+03   0.396E+02 -.145E+02 0.323E+03   0.197E+02 0.644E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.827E+01
   -.153E+03 -.317E+03 0.106E+03   0.144E+03 0.350E+03 -.105E+03   0.932E+01 -.333E+02 -.102E+01
   0.375E+03 -.434E+02 0.157E+02   -.403E+03 0.284E+02 -.323E+01   0.280E+02 0.151E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.112E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.911E+01 -.304E+02 -.218E+01
   0.375E+03 -.224E+03 -.112E+02   -.401E+03 0.224E+03 0.284E+02   0.259E+02 -.561E+00 -.173E+02
   -.146E+03 0.244E+03 -.720E+02   0.157E+03 -.257E+03 0.838E+02   -.114E+02 0.131E+02 -.119E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.230E+03 0.307E+03   0.212E+02 0.961E+01 -.255E+02
   -.390E+02 0.301E+03 -.308E+02   0.568E+02 -.308E+03 0.514E+02   -.179E+02 0.724E+01 -.207E+02
   0.301E+03 -.304E+03 0.657E+02   -.318E+03 0.316E+03 -.716E+02   0.171E+02 -.119E+02 0.592E+01
   -.375E+03 0.209E+03 -.177E+02   0.406E+03 -.206E+03 0.715E+01   -.307E+02 -.279E+01 0.107E+02
   0.213E+03 -.214E+03 0.131E+03   -.219E+03 0.223E+03 -.143E+03   0.680E+01 -.913E+01 0.119E+02
   0.120E+03 -.309E+03 -.475E+02   -.146E+03 0.318E+03 0.372E+02   0.267E+02 -.867E+01 0.103E+02
   -.440E+03 -.285E+02 -.192E+03   0.459E+03 0.434E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.213E+03 -.251E+01   0.416E+03 -.212E+03 -.127E+02   -.270E+02 -.126E+01 0.153E+02
   0.119E+03 0.316E+03 -.112E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.370E+00
   0.125E+03 0.228E+03 0.665E+02   -.118E+03 -.258E+03 -.792E+02   -.661E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.313E+02   -.188E+03 -.327E+03 0.224E+02   -.590E+01 0.312E+02 0.893E+01
   0.639E+02 -.150E+03 -.345E+03   -.422E+02 0.157E+03 0.368E+03   -.217E+02 -.651E+01 -.237E+02
   0.438E+02 -.244E+03 -.309E+03   -.197E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.505E+02 0.111E+03 -.297E+03   -.612E+02 -.907E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.625E+02 0.260E+03 0.334E+03   0.389E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.119E+03 -.100E+03 0.278E+03   0.133E+03 0.776E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.953E+02 -.270E+03   -.124E+03 -.725E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.598E+02 -.861E+01 0.465E+03   0.368E+02 0.718E+01 -.489E+03   0.231E+02 0.145E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.215E+03 -.101E+03 0.381E+03   0.232E+02 -.111E+02 -.238E+02
   -.838E+02 -.104E+03 0.272E+03   0.995E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.157E+02
   -.167E+03 -.577E+02 0.258E+03   0.177E+03 0.392E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.310E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.520E+02 0.264E+03 0.319E+03   0.284E+02 -.276E+03 -.339E+03   0.237E+02 0.119E+02 0.203E+02
   0.224E+03 -.928E+02 0.439E+03   -.237E+03 0.906E+02 -.463E+03   0.124E+02 0.212E+01 0.247E+02
   -.169E+03 0.738E+02 -.339E+03   0.179E+03 -.719E+02 0.359E+03   -.991E+01 -.175E+01 -.197E+02
   0.333E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.229E+03 -.480E+02 0.280E+03   -.230E+03 0.720E+02 -.299E+03   0.101E+01 -.242E+02 0.189E+02
   -.285E+03 0.840E+01 -.254E+03   0.287E+03 -.319E+02 0.264E+03   -.209E+01 0.235E+02 -.101E+02
   -.252E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.131E+01 -.205E+02
   0.103E+03 -.233E+03 -.965E+02   -.107E+03 0.246E+03 0.763E+02   0.322E+01 -.131E+02 0.203E+02
   0.130E+03 -.257E+03 -.186E+03   -.137E+03 0.266E+03 0.178E+03   0.709E+01 -.955E+01 0.852E+01
   0.126E+03 0.253E+03 -.461E+02   -.127E+03 -.267E+03 0.194E+02   0.715E+00 0.134E+02 0.267E+02
   -.467E+03 0.460E+02 0.134E+03   0.489E+03 -.512E+02 -.141E+03   -.220E+02 0.522E+01 0.760E+01
   0.179E+03 0.346E+03 -.223E+02   -.185E+03 -.371E+03 -.185E+01   0.553E+01 0.258E+02 0.242E+02
   0.287E+03 0.961E+01 -.672E+02   -.294E+03 -.196E+02 0.444E+02   0.678E+01 0.100E+02 0.232E+02
   -.417E+03 -.210E+02 -.700E+02   0.445E+03 0.241E+02 0.527E+02   -.291E+02 -.309E+01 0.175E+02
   -.409E+03 0.201E+02 0.943E+02   0.424E+03 -.206E+02 -.102E+03   -.157E+02 0.432E+00 0.732E+01
   0.225E+03 0.570E+03 0.403E+03   -.231E+03 -.597E+03 -.431E+03   0.651E+01 0.264E+02 0.274E+02
   0.356E+03 -.664E+02 -.754E+02   -.369E+03 0.726E+02 0.823E+02   0.133E+02 -.621E+01 -.689E+01
   -.834E+02 0.296E+03 0.215E+03   0.824E+02 -.311E+03 -.207E+03   0.982E+00 0.156E+02 -.807E+01
   0.502E+03 -.528E+02 -.103E+03   -.527E+03 0.559E+02 0.109E+03   0.245E+02 -.311E+01 -.636E+01
   0.325E+03 -.138E+02 0.616E+02   -.342E+03 0.113E+02 -.413E+02   0.169E+02 0.254E+01 -.203E+02
   -.371E+03 -.307E+02 0.144E+03   0.379E+03 0.193E+02 -.125E+03   -.815E+01 0.114E+02 -.185E+02
   -.138E+03 0.317E+03 0.194E+03   0.144E+03 -.335E+03 -.187E+03   -.613E+01 0.181E+02 -.710E+01
   -.174E+03 -.329E+03 0.299E+02   0.179E+03 0.354E+03 -.614E+01   -.495E+01 -.249E+02 -.239E+02
   -.905E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.506E+01   -.176E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.136E+02 -.815E+01 0.530E+02   -.767E-12 -.227E-11 -.281E-12   0.139E+02 0.853E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20381      7.04293      0.24982         0.017550     -0.038596     -0.007378
      1.53308      5.23684     11.36012        -0.080372     -0.077909      0.011639
      8.43291      1.25377      6.43772        -0.065207     -0.125216     -0.017283
     -1.53501     10.62587      8.23001         0.052789      0.104422      0.013943
      5.57392      6.36369      2.38275         0.131668      0.040181     -0.294610
     -3.03291      8.00915      8.13564        -0.040801      0.020877     -0.003405
      3.75595      4.09949      3.43019        -0.005705     -0.119378      0.047157
      3.17630      7.85299     11.31286         0.029622      0.028488      0.056377
      9.90179      3.93887      6.61324         0.016507     -0.039406     -0.040464
      3.23034      0.10458     13.10878         0.015978      0.024976     -0.010165
     12.20272      2.80370     13.10511         0.023159      0.040026     -0.025901
      5.31092      9.28666     13.09214         0.082081      0.011148      0.040568
      8.36519      9.19101      1.67337        -0.009383     -0.017223     -0.043317
      1.55886      2.76054      1.52947         0.038944      0.043918      0.007176
     10.61118      0.02637      1.63785         0.016269     -0.018815     -0.035554
     -1.53109      5.28151      8.17736         0.014073     -0.003976      0.017687
      3.12129      7.83390      8.23666         0.042180      0.050859      0.033938
      9.93842      3.93742      3.41451         0.026710      0.006937      0.080131
      5.26177      1.34702      3.46486         0.027215      0.019295      0.010533
      1.60339     10.61931     11.28923         0.003348     -0.035108      0.010692
     -3.00777      8.05859     11.33120        -0.040421      0.022153     -0.030449
      8.44869      6.61401      6.54050        -0.020351      0.006608     -0.000245
      3.73693      4.06024      6.46204        -0.014539     -0.038114     -0.006149
     -1.51878      2.70931      1.64357        -0.012100      0.091466     -0.049740
     -1.48312     10.72267     11.38189        -0.057636      0.131512      0.004407
     -1.48472      5.33661     11.41444         0.048433      0.012069      0.104971
      5.36784      1.30321      6.53881         0.151846     -0.175695      0.127270
      5.33583      9.26841      1.72251         0.066274     -0.244798     -0.288401
      5.30166      6.74096      6.37562         0.122590      0.021577     -0.021213
      3.14800      0.05246      1.50868         0.067951      0.073113     -0.100961
      1.51450      5.14575      8.22986        -0.233181     -0.128157      0.066241
      1.53154     10.61230      8.18784        -0.221686      0.344909     -0.011558
      8.33410      1.22664      3.31784        -0.048433      0.016679      0.080329
      8.41882      9.17906     13.10854        -0.069671      0.018172     -0.136662
      8.41741      6.59064      3.43023         0.033473     -0.136076      0.066785
     10.64427      0.13265     13.05743         0.022727      0.000639     -0.054291
      1.51576      2.75144     12.97652        -0.138329      0.014557     -0.153103
     11.74723      1.28598      1.99092         0.014351     -0.010068      0.010097
     -1.93571      9.35630     11.84362        -0.018974     -0.050552      0.031758
      0.01068      5.49183     11.88992        -0.047513      0.012767      0.007831
     -1.86965      6.93452      7.88977         0.033761      0.008855     -0.029797
      1.94067      6.57381      7.93651         0.031220      0.089902     -0.037278
      6.87478      1.53942      6.86873        -0.120628      0.011247     -0.005738
      4.85821     10.93606     12.74864        -0.037507      0.096298     -0.016155
      6.75992      9.74245      2.04435        -0.028393     -0.012630      0.007845
     -4.74390     10.57840     13.07131        -0.015654     -0.044923      0.004381
      8.79300      2.63771      3.04599        -0.002592      0.010401     -0.024354
      4.92338      5.31348      6.80564        -0.004424     -0.019326      0.028657
      4.94988      3.00609      3.43265        -0.039690      0.074266      0.002438
      2.01973      8.98036     11.36922         0.007325     -0.021902     -0.001213
      0.03179     10.37361      7.83078         0.149486     -0.018019      0.003684
      8.69190      4.95437      6.89633        -0.047452     -0.014265      0.025409
      0.08983      2.45030     12.52297         0.115632      0.018937      0.032841
      1.98976      1.04341      1.58035         0.008334     -0.044233      0.006353
      6.87426      6.37664      3.43690         0.009989      0.008211      0.024503
     11.34430      3.72560      2.41344         0.037679     -0.030772     -0.019840
     -2.37246     11.80976     11.96245         0.066295     -0.050087     -0.055744
     -2.09541      4.19844     12.20778        -0.039649      0.001059      0.003243
     11.15763      4.14483      7.56482         0.014497      0.001207      0.027705
      4.36760      7.77765      7.01182        -0.053801      0.043436      0.022278
      4.88813      0.24280      7.56699        -0.001739      0.091886     -0.066031
      4.35399      8.12321     12.35086        -0.124439     -0.098349     -0.111343
      5.03156      7.95570      2.47710         0.001552      0.105608     -0.034565
      4.19653      0.32328      2.56875        -0.040754     -0.026122     -0.022861
     -4.37166      7.75448      7.32870         0.008024      0.003451      0.004335
      2.09025      3.88228     12.07239         0.007379     -0.073391      0.049522
      2.65340      3.76126      2.32357         0.000109      0.000182     -0.000962
      2.51403     11.69652     12.27971         0.013154      0.015819      0.008675
      8.78955      7.79038      2.56389         0.027216      0.105914     -0.068943
      2.02807     11.67808      7.18059        -0.009879     -0.101942      0.070728
      2.50561      4.13285      7.69492         0.015528     -0.030424      0.004353
     -4.47375      8.19998     12.27324         0.002046      0.001435     -0.003752
      9.18035      0.20176      2.59863         0.001884     -0.036335     -0.006919
     -0.08093      2.85730      2.11386        -0.054137     -0.006741      0.005956
     -0.04601     10.96754     11.75483        -0.004528      0.005045      0.011267
     -2.18831      6.61196     11.81150         0.012281      0.007117      0.020836
      0.12558      4.88286      7.70815         0.134910      0.021649      0.031314
      2.28472      9.35498      7.92711         0.141089     -0.261793     -0.040752
      4.60500      2.55702      6.80632        -0.065516      0.112933      0.023756
      6.99707      9.18580     12.59138         0.088176      0.006480      0.013250
      4.35405     10.30999      2.20818        -0.077395      0.089757      0.032789
      2.38702      1.54854     12.70753        -0.005518     -0.024208     -0.005191
      9.10288      5.36697      2.84690        -0.044842      0.051921     -0.012347
      6.74379      7.05904      6.72963        -0.074542     -0.012111     -0.021699
      6.89019      1.01237      2.93834         0.002860     -0.019497     -0.015899
     -2.42785      9.48776      7.64280        -0.093784     -0.110614     -0.057402
      2.46495      6.43365     11.75401         0.093403      0.122092      0.028808
      4.41496      5.55985      3.11250        -0.063589     -0.024651      0.050273
     11.14548      1.51849     12.68440        -0.039083     -0.052297     -0.010282
     -4.25227     10.46037      1.76576        -0.014533     -0.053692      0.006511
      9.34300      2.40665      6.94960         0.089695      0.113873      0.048363
     -1.60779      2.97886      0.14051        -0.001851     -0.000621      0.118924
     -1.62299     10.83840      9.83045        -0.005691     -0.006532      0.075468
     -1.49448      5.04786      9.94497        -0.011223      0.002663     -0.142096
      3.72908      7.70271      9.81295        -0.011640     -0.006457     -0.027833
      5.22620      0.74540      5.14632        -0.015960     -0.024530     -0.045601
      5.19046      9.03792      0.22273         0.030285      0.030422      0.335089
      3.80699      0.11296      0.11798        -0.023923      0.011667      0.108789
     10.31466      3.92560      5.06158        -0.010264     -0.006792     -0.055707
      5.98470      5.90915      0.92362         0.005506      0.053193      0.152188
     -3.34525      8.20010      9.69695         0.012813     -0.003960      0.033204
      1.49774      4.91988      9.78042         0.007020      0.006697     -0.144296
      3.09842      4.16634      4.89979         0.020960      0.006372     -0.006019
      3.42777     11.89210     14.57775        -0.011492     -0.003050      0.060649
      8.39471      8.64517     14.58621         0.049520      0.000477      0.143667
      8.48209      0.92103      4.85428         0.003580      0.001513     -0.062331
      1.65461     11.15861      9.58962         0.002579     -0.015390     -0.060614
      1.56961      3.22487     14.40720         0.005348      0.026557      0.070386
      8.84001      6.87719      4.84225         0.003541     -0.001149      0.016445
 -----------------------------------------------------------------------------------
    total drift:                                0.296119      0.380009      0.019929


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.06740421 eV

  energy  without entropy=    -1008.06740421  energy(sigma->0) =    -1008.06740421
 
 d Force = 0.6979422E-01[ 0.321E-01, 0.107E+00]  d Energy = 0.8118290E-01-0.114E-01
 d Force = 0.1050579E+01[ 0.649E+00, 0.145E+01]  d Ewald  = 0.5122771E+00 0.538E+00


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


    POTLOK:  cpu time      2.3855: real time      2.3920


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


 stress matrix after NEB project (eV)
      1.46250      0.09061     -0.25005
      0.08871      3.07334      0.26732
     -0.25115      0.26943      0.76158
  FORCES: max atom, RMS     0.410171    0.121744
  FORCE total and by dimension    1.271042    0.344909
  Stress total and by dimension    3.528469    3.073345


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45330.80 KBytes
  max/ min on nodes  :       1566.58        980.75

    ORTHCH:  cpu time      0.1637: real time      0.1641
    POTLOK:  cpu time      2.3650: real time      2.3716
    EDDIAG:  cpu time      0.5066: real time      0.5080
     LOOP+:  cpu time    291.4840: real time    292.3289


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.9231: real time      2.9315
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9307: real time      2.9391

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.3710037E-02  (-0.2126286E-01)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1936210 magnetization      -0.0145566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66215.94675797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23189619
  PAW double counting   =     84512.69622853   -91947.02380384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.97239029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07110631 eV

  energy without entropy =    -1008.07110631  energy(sigma->0) =    -1008.07110631


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




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


    TRIAL :  cpu time      3.2134: real time      3.2225
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2147: real time      3.2238

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.8650997E-03  (-0.8651007E-03)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1936210 magnetization      -0.0145566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66215.94675797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23189619
  PAW double counting   =     84512.69622853   -91947.02380384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.97325539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07197141 eV

  energy without entropy =    -1008.07197141  energy(sigma->0) =    -1008.07197141


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




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


    TRIAL :  cpu time      3.3491: real time      3.3589
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3501: real time      3.3602

 eigenvalue-minimisations  :  3690
 total energy-change (2. order) :-0.6792604E-04  (-0.6792561E-04)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1936210 magnetization      -0.0145566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66215.94675797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23189619
  PAW double counting   =     84512.69622853   -91947.02380384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.97332332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07203934 eV

  energy without entropy =    -1008.07203934  energy(sigma->0) =    -1008.07203934


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      2.3974: real time      2.4041
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3985: real time      2.4056

 eigenvalue-minimisations  :  2350
 total energy-change (2. order) :-0.5445501E-05  (-0.5444431E-05)
 number of electron     771.0000058 magnetization      -1.0000001
 augmentation part      164.1936210 magnetization      -0.0145566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66215.94675797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23189619
  PAW double counting   =     84512.69622853   -91947.02380384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.97332876
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07204478 eV

  energy without entropy =    -1008.07204478  energy(sigma->0) =    -1008.07204478


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




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


    TRIAL :  cpu time      2.1861: real time      2.1923
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      2.3374: real time      2.3441

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.1314489E-05  (-0.1315898E-05)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2191608 magnetization      -0.0142386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66215.94675797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.23189619
  PAW double counting   =     84512.69622853   -91947.02380384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.97333008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07204610 eV

  energy without entropy =    -1008.07204610  energy(sigma->0) =    -1008.07204610


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4470: real time      0.4485
    SETDIJ:  cpu time      1.7995: real time      1.8043
    TRIAL :  cpu time      1.8380: real time      1.8436
    CORREC:  cpu time      3.1503: real time      3.1591
    CHARGE:  cpu time      0.1502: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.3857: real time      7.4075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1964415E-02  (-0.2392961E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2148760 magnetization      -0.0142503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66225.95100529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84724853
  PAW double counting   =     84487.88713706   -91922.72497824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.07220480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07008168 eV

  energy without entropy =    -1008.07008168  energy(sigma->0) =    -1008.07008168


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.8379: real time      1.8430
    TRIAL :  cpu time      2.0102: real time      2.0162
    CORREC:  cpu time      3.2502: real time      3.2593
    CHARGE:  cpu time      0.1541: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.6998: real time      7.7220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2285892E-03  (-0.3246191E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2079859 magnetization      -0.0143926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66225.02718771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.80542994
  PAW double counting   =     84487.59834726   -91922.07376921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.31685162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07031027 eV

  energy without entropy =    -1008.07031027  energy(sigma->0) =    -1008.07031027


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4717
    SETDIJ:  cpu time      1.8617: real time      1.8669
    TRIAL :  cpu time      2.0166: real time      2.0226
    CORREC:  cpu time      3.3018: real time      3.3110
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.8027: real time      7.8248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3520917E-03  (-0.4625814E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2070123 magnetization      -0.0143845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66222.36084500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62684373
  PAW double counting   =     84493.31137182   -91927.90345552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.68829846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07066236 eV

  energy without entropy =    -1008.07066236  energy(sigma->0) =    -1008.07066236


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4464
    SETDIJ:  cpu time      1.8783: real time      1.8835
    TRIAL :  cpu time      1.9296: real time      1.9353
    CORREC:  cpu time      3.1958: real time      3.2048
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.6007: real time      7.6227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4437282E-04  (-0.6704638E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2002101 magnetization      -0.0143383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66222.21047663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60886814
  PAW double counting   =     84494.51587104   -91929.23180059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.69688976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07070674 eV

  energy without entropy =    -1008.07070674  energy(sigma->0) =    -1008.07070674


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




--------------------------------------- Iteration      5(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4450: real time      0.4461
    SETDIJ:  cpu time      1.8390: real time      1.8442
    TRIAL :  cpu time      1.8314: real time      1.8370
    CORREC:  cpu time      3.1939: real time      3.2027
    CHARGE:  cpu time      0.1503: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4610: real time      7.4822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6820382E-04  (-0.6781650E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.1963211 magnetization      -0.0142968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66221.15813547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54165664
  PAW double counting   =     84496.36288964   -91930.95550745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.80539936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07077494 eV

  energy without entropy =    -1008.07077494  energy(sigma->0) =    -1008.07077494


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4479
    SETDIJ:  cpu time      1.8397: real time      1.8448
    TRIAL :  cpu time      1.9412: real time      1.9469
    CORREC:  cpu time      3.2143: real time      3.2234
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      7.5986: real time      7.6201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7533850E-04  (-0.3592713E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.1988966 magnetization      -0.0143094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66220.09511028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47263551
  PAW double counting   =     84498.25721768   -91932.87748564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.77182862
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07085028 eV

  energy without entropy =    -1008.07085028  energy(sigma->0) =    -1008.07085028


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4452
    SETDIJ:  cpu time      1.8726: real time      1.8776
    TRIAL :  cpu time      1.8348: real time      1.8404
    CORREC:  cpu time      2.7982: real time      2.8060
    CHARGE:  cpu time      0.1863: real time      0.1868
    --------------------------------------------
      LOOP:  cpu time      7.1370: real time      7.1572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4807620E-04  ( 0.1653139E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2036349 magnetization      -0.0143423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66220.28468364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48139399
  PAW double counting   =     84498.15693232   -91932.89710852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.47115357
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07089836 eV

  energy without entropy =    -1008.07089836  energy(sigma->0) =    -1008.07089836


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4469: real time      0.4484
    SETDIJ:  cpu time      1.8654: real time      1.8704
    TRIAL :  cpu time      1.8582: real time      1.8634
    CORREC:  cpu time     12.7486: real time     12.7848
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time     17.0702: real time     17.1188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6240289E-04  (-0.1854709E-02)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2906773 magnetization      -0.0148682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66220.31652232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48822667
  PAW double counting   =     84497.19439276   -91931.97966370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.40111523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07096076 eV

  energy without entropy =    -1008.07096076  energy(sigma->0) =    -1008.07096076


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




--------------------------------------- Iteration      5(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4671
    SETDIJ:  cpu time      1.8486: real time      1.8537
    TRIAL :  cpu time      1.8394: real time      1.8448
    CORREC:  cpu time      3.1804: real time      3.1896
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.4860: real time      7.5077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3441275E-02  (-0.2316571E-02)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2779475 magnetization      -0.0148140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66223.88932799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72897706
  PAW double counting   =     84484.26963478   -91920.89077498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21851.22974942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06751948 eV

  energy without entropy =    -1008.06751948  energy(sigma->0) =    -1008.06751948


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




--------------------------------------- Iteration      5(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8541: real time      1.8592
    TRIAL :  cpu time      1.8746: real time      1.8802
    CORREC:  cpu time      3.1831: real time      3.1920
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5214: real time      7.5429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2202350E-02  (-0.8555057E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2503319 magnetization      -0.0146720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66223.52728786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70861872
  PAW double counting   =     84485.33438933   -91921.49690830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21852.03225480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.06972183 eV

  energy without entropy =    -1008.06972183  energy(sigma->0) =    -1008.06972183


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




--------------------------------------- Iteration      5(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4649: real time      0.4664
    SETDIJ:  cpu time      1.8419: real time      1.8469
    TRIAL :  cpu time      1.8348: real time      1.8402
    CORREC:  cpu time      3.1786: real time      3.1877
    CHARGE:  cpu time      0.1502: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4717: real time      7.4933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6704811E-03  (-0.4601739E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2290972 magnetization      -0.0145073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66223.02164888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67031590
  PAW double counting   =     84488.79672605   -91924.17481921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21853.28468723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07039232 eV

  energy without entropy =    -1008.07039232  energy(sigma->0) =    -1008.07039232


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4448: real time      0.4458
    SETDIJ:  cpu time      1.8412: real time      1.8463
    TRIAL :  cpu time      1.9063: real time      1.9120
    CORREC:  cpu time      3.1917: real time      3.2008
    CHARGE:  cpu time      0.1576: real time      0.1583
    --------------------------------------------
      LOOP:  cpu time      7.5425: real time      7.5645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3137120E-03  (-0.1160613E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2225291 magnetization      -0.0143919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66222.56037887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63023404
  PAW double counting   =     84492.46882062   -91927.38476417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.16833871
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07070603 eV

  energy without entropy =    -1008.07070603  energy(sigma->0) =    -1008.07070603


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5267: real time      0.5281
    SETDIJ:  cpu time      1.9158: real time      1.9212
    TRIAL :  cpu time      1.8917: real time      1.8975
    CORREC:  cpu time      3.2222: real time      3.2313
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.7081: real time      7.7305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7472250E-04  (-0.1168375E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2170573 magnetization      -0.0142192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66222.02469151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59368903
  PAW double counting   =     84494.28214886   -91929.11585693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.74979127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07078075 eV

  energy without entropy =    -1008.07078075  energy(sigma->0) =    -1008.07078075


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4462
    SETDIJ:  cpu time      1.8485: real time      1.8536
    TRIAL :  cpu time      1.9259: real time      1.9314
    CORREC:  cpu time      3.2051: real time      3.2137
    CHARGE:  cpu time      0.1540: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.5795: real time      7.6005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9683846E-04  (-0.6102266E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2160836 magnetization      -0.0141718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66221.08347144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52864270
  PAW double counting   =     84497.19260375   -91932.12729284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.52508083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07087759 eV

  energy without entropy =    -1008.07087759  energy(sigma->0) =    -1008.07087759


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




--------------------------------------- Iteration      5(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4453: real time      0.4464
    SETDIJ:  cpu time      1.8703: real time      1.8747
    TRIAL :  cpu time      1.8405: real time      1.8451
    CORREC:  cpu time      3.2479: real time      3.2559
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5568: real time      7.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5850308E-04  (-0.3632841E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2152684 magnetization      -0.0141977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66220.48456500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48628768
  PAW double counting   =     84498.99579673   -91934.10534715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.90682942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07093609 eV

  energy without entropy =    -1008.07093609  energy(sigma->0) =    -1008.07093609


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4458: real time      0.4469
    SETDIJ:  cpu time      1.8483: real time      1.8527
    TRIAL :  cpu time      1.8668: real time      1.8715
    CORREC:  cpu time      3.1832: real time      3.1909
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.4963: real time      7.5146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4069736E-04  (-0.5558634E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2120710 magnetization      -0.0146179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66219.79876765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44308738
  PAW double counting   =     84500.25255449   -91935.45420495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.45736712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07097679 eV

  energy without entropy =    -1008.07097679  energy(sigma->0) =    -1008.07097679


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8463: real time      1.8507
    TRIAL :  cpu time      1.8671: real time      1.8718
    CORREC:  cpu time      3.2140: real time      3.2218
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5434: real time      7.5623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1923121E-03  (-0.2045661E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2113790 magnetization      -0.0145976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66218.47632593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.35938833
  PAW double counting   =     84502.18240901   -91937.46793556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.61204139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07078448 eV

  energy without entropy =    -1008.07078448  energy(sigma->0) =    -1008.07078448


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.8423: real time      1.8467
    TRIAL :  cpu time      1.8562: real time      1.8608
    CORREC:  cpu time      3.2176: real time      3.2254
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.5155: real time      7.5338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1956617E-03  (-0.3474576E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2108903 magnetization      -0.0145507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66218.62268032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.36985915
  PAW double counting   =     84501.81532451   -91937.04738385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.52982070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07098014 eV

  energy without entropy =    -1008.07098014  energy(sigma->0) =    -1008.07098014


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4499
    SETDIJ:  cpu time      1.8548: real time      1.8592
    TRIAL :  cpu time      1.8382: real time      1.8428
    CORREC:  cpu time      3.2118: real time      3.2196
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5068: real time      7.5251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2948787E-04  (-0.2225204E-04)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2105996 magnetization      -0.0144799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66218.89862116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38813543
  PAW double counting   =     84501.28455750   -91936.46826973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.32053274
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07100963 eV

  energy without entropy =    -1008.07100963  energy(sigma->0) =    -1008.07100963


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4551
    SETDIJ:  cpu time      1.8684: real time      1.8728
    TRIAL :  cpu time      1.8667: real time      1.8714
    CORREC:  cpu time      3.1958: real time      3.2036
    CHARGE:  cpu time      0.1601: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time      7.5465: real time      7.5651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1858335E-04  (-0.9925247E-05)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2110801 magnetization      -0.0144477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66219.26948854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41306775
  PAW double counting   =     84500.49667388   -91935.61752475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.03747761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07102821 eV

  energy without entropy =    -1008.07102821  energy(sigma->0) =    -1008.07102821


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5256: real time      0.5269
    SETDIJ:  cpu time      1.8660: real time      1.8704
    TRIAL :  cpu time      1.9287: real time      1.9336
    CORREC:  cpu time      3.2065: real time      3.2143
    EDDIAG:  cpu time      0.4946: real time      0.4957
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      8.1733: real time      8.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9586438E-05  (-0.9128206E-05)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2121676 magnetization      -0.0143871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       964.04769028
  Ewald energy   TEWEN  =     -3248.38081082
  -Hartree energ DENC   =    -66219.40901283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42237005
  PAW double counting   =     84500.16700091   -91935.28236669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.91275029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07103780 eV

  energy without entropy =    -1008.07103780  energy(sigma->0) =    -1008.07103780


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


  average scaling for gradient   0.2979


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6804       2 -53.8305       3 -54.1333       4 -54.1923       5 -52.6740
       6 -51.6942       7 -51.7706       8 -52.0445       9 -51.6378      10-106.2459
      11-105.8455      12-105.5098      13-106.3029      14-105.4483      15-106.0133
      16-104.7800      17-105.6677      18-105.3065      19-105.6030      20-105.7248
      21-105.4968      22-104.6376      23-105.5465      24 -84.9102      25 -85.6236
      26 -85.2739      27 -86.0122      28 -85.3093      29 -84.3926      30 -85.1494
      31 -85.2221      32 -86.0688      33 -85.4406      34 -85.5529      35 -84.9969
      36 -85.0350      37 -85.4791      38-125.3191      39-125.6490      40-126.2777
      41-123.5359      42-125.4252      43-126.7727      44-125.2462      45-125.5833
      46-125.9311      47-125.4423      48-125.3941      49-123.8334      50-124.0758
      51-126.8377      52-123.4172      53-125.6116      54-125.2900      55-125.7305
      56-125.0504      57-125.7513      58-125.3989      59-123.3985      60-125.3342
      61-126.7199      62-123.8806      63-125.8171      64-125.4085      65-123.3715
      66-126.2937      67-123.7192      68-125.2981      69-125.4912      70-126.7197
      71-125.3240      72-125.5955      73-125.5493      74-125.0573      75-125.6164
      76-125.4521      77-125.0441      78-125.9682      79-125.8799      80-125.5510
      81-125.4807      82-125.7332      83-125.1154      84-125.1701      85-125.4615
      86-125.0682      87-125.0948      88-124.5660      89-125.3085      90-125.5763
      91-125.0630      92-125.2925      93-126.7033      94-125.2531      95-123.9054
      96-125.8689      97-125.4820      98-125.3998      99-123.6089     100-123.6005
     101-123.7724     102-126.2914     103-123.6730     104-125.4394     105-126.5173
     106-126.5341     107-125.9427     108-125.4982     109-124.8849
 
 
 
 E-fermi :  -0.4704     XC(G=0):  -6.4748     alpha+bet : -5.9228

 Fermi energy:        -0.4703670604

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1385      1.00000
      2    -140.0789      1.00000
      3    -139.7783      1.00000
      4    -138.6147      1.00000
      5    -137.9837      1.00000
      6    -137.7073      1.00000
      7    -137.6274      1.00000
      8    -137.5741      1.00000
      9    -115.0436      1.00000
     10    -107.1273      1.00000
     11    -107.0714      1.00000
     12    -106.8380      1.00000
     13    -106.6711      1.00000
     14    -106.5481      1.00000
     15    -106.4922      1.00000
     16    -106.4271      1.00000
     17    -106.3712      1.00000
     18    -106.3327      1.00000
     19    -106.3203      1.00000
     20    -106.2716      1.00000
     21    -106.1304      1.00000
     22    -105.6048      1.00000
     23    -105.4593      1.00000
     24     -94.3890      1.00000
     25     -94.3727      1.00000
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    519       9.4359      0.00000
    520       9.4662      0.00000
 Fermi energy:        -0.4703670604

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1385      1.00000
      2    -140.0789      1.00000
      3    -139.7783      1.00000
      4    -138.6147      1.00000
      5    -137.9838      1.00000
      6    -137.7073      1.00000
      7    -137.6274      1.00000
      8    -137.5741      1.00000
      9    -115.0439      1.00000
     10    -107.1273      1.00000
     11    -107.0714      1.00000
     12    -106.8380      1.00000
     13    -106.6712      1.00000
     14    -106.5481      1.00000
     15    -106.4937      1.00000
     16    -106.4271      1.00000
     17    -106.3713      1.00000
     18    -106.3327      1.00000
     19    -106.3203      1.00000
     20    -106.2716      1.00000
     21    -106.1304      1.00000
     22    -105.6048      1.00000
     23    -105.4595      1.00000
     24     -94.3890      1.00000
     25     -94.3727      1.00000
     26     -94.3300      1.00000
     27     -94.3100      1.00000
     28     -94.3047      1.00000
     29     -94.2492      1.00000
     30     -94.0183      1.00000
     31     -94.0051      1.00000
     32     -93.9578      1.00000
     33     -92.8743      1.00000
     34     -92.8396      1.00000
     35     -92.7732      1.00000
     36     -92.2281      1.00000
     37     -92.1911      1.00000
     38     -92.1741      1.00000
     39     -91.9415      1.00000
     40     -91.9206      1.00000
     41     -91.9076      1.00000
     42     -91.8851      1.00000
     43     -91.8337      1.00000
     44     -91.8288      1.00000
     45     -91.8112      1.00000
     46     -91.7707      1.00000
     47     -91.7589      1.00000
     48     -71.0486      1.00000
     49     -70.9556      1.00000
     50     -70.8179      1.00000
     51     -66.8840      1.00000
     52     -66.8512      1.00000
     53     -66.8339      1.00000
     54     -66.8139      1.00000
     55     -66.8011      1.00000
     56     -66.7848      1.00000
     57     -66.5800      1.00000
     58     -66.5622      1.00000
     59     -66.5588      1.00000
     60     -66.4139      1.00000
     61     -66.3977      1.00000
     62     -66.3853      1.00000
     63     -66.3073      1.00000
     64     -66.2797      1.00000
     65     -66.2479      1.00000
     66     -66.2432      1.00000
     67     -66.2343      1.00000
     68     -66.1844      1.00000
     69     -66.1833      1.00000
     70     -66.1592      1.00000
     71     -66.1263      1.00000
     72     -66.1230      1.00000
     73     -66.1108      1.00000
     74     -66.0896      1.00000
     75     -66.0748      1.00000
     76     -66.0728      1.00000
     77     -66.0601      1.00000
     78     -66.0533      1.00000
     79     -66.0336      1.00000
     80     -66.0201      1.00000
     81     -66.0186      1.00000
     82     -66.0096      1.00000
     83     -65.9580      1.00000
     84     -65.8880      1.00000
     85     -65.8604      1.00000
     86     -65.8285      1.00000
     87     -65.3774      1.00000
     88     -65.3301      1.00000
     89     -65.2898      1.00000
     90     -65.2294      1.00000
     91     -65.1906      1.00000
     92     -65.1446      1.00000
     93     -25.6178      1.00000
     94     -25.3022      1.00000
     95     -25.0409      1.00000
     96     -24.9845      1.00000
     97     -24.8900      1.00000
     98     -24.8299      1.00000
     99     -24.6911      1.00000
    100     -24.6501      1.00000
    101     -24.5494      1.00000
    102     -24.3992      1.00000
    103     -24.3569      1.00000
    104     -24.3337      1.00000
    105     -24.1609      1.00000
    106     -23.8706      1.00000
    107     -23.6784      1.00000
    108     -23.3262      1.00000
    109     -23.2416      1.00000
    110     -23.1710      1.00000
    111     -22.9453      1.00000
    112     -22.9071      1.00000
    113     -22.7887      1.00000
    114     -22.7755      1.00000
    115     -22.6720      1.00000
    116     -22.6538      1.00000
    117     -22.6165      1.00000
    118     -22.5907      1.00000
    119     -22.5016      1.00000
    120     -22.4779      1.00000
    121     -22.3642      1.00000
    122     -22.3304      1.00000
    123     -22.3159      1.00000
    124     -22.2846      1.00000
    125     -22.2358      1.00000
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    128     -22.1488      1.00000
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    132     -22.0380      1.00000
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    135     -21.9896      1.00000
    136     -21.9712      1.00000
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    139     -21.9223      1.00000
    140     -21.8903      1.00000
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    142     -21.8538      1.00000
    143     -21.8395      1.00000
    144     -21.8205      1.00000
    145     -21.8097      1.00000
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    148     -21.6940      1.00000
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    161     -19.7996      1.00000
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    169     -12.6852      1.00000
    170     -12.4147      1.00000
    171     -12.2333      1.00000
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    173     -12.0803      1.00000
    174     -11.8643      1.00000
    175     -11.8071      1.00000
    176     -11.6923      1.00000
    177     -11.6586      1.00000
    178     -11.4298      1.00000
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    180     -10.8203      1.00000
    181     -10.7627      1.00000
    182     -10.7190      1.00000
    183     -10.5962      1.00000
    184     -10.4530      1.00000
    185     -10.3507      1.00000
    186     -10.2465      1.00000
    187     -10.2044      1.00000
    188     -10.1015      1.00000
    189     -10.0621      1.00000
    190      -9.9580      1.00000
    191      -9.8823      1.00000
    192      -9.7941      1.00000
    193      -9.7623      1.00000
    194      -9.6494      1.00000
    195      -9.6051      1.00000
    196      -9.4653      1.00000
    197      -9.4212      1.00000
    198      -9.3795      1.00000
    199      -9.3218      1.00000
    200      -9.3025      1.00000
    201      -9.2512      1.00000
    202      -9.2112      1.00000
    203      -9.1526      1.00000
    204      -9.0902      1.00000
    205      -9.0315      1.00000
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    207      -8.9757      1.00000
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    209      -8.8812      1.00000
    210      -8.8590      1.00000
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    213      -8.7396      1.00000
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    215      -8.6434      1.00000
    216      -8.6191      1.00000
    217      -8.6026      1.00000
    218      -8.4941      1.00000
    219      -8.4460      1.00000
    220      -8.4104      1.00000
    221      -8.3205      1.00000
    222      -8.2708      1.00000
    223      -8.2315      1.00000
    224      -7.8980      1.00000
    225      -7.6804      1.00000
    226      -7.5370      1.00000
    227      -7.4837      1.00000
    228      -7.4563      1.00000
    229      -7.4350      1.00000
    230      -7.3448      1.00000
    231      -7.2910      1.00000
    232      -7.2067      1.00000
    233      -7.1796      1.00000
    234      -7.1042      1.00000
    235      -7.0807      1.00000
    236      -7.0225      1.00000
    237      -6.9009      1.00000
    238      -6.8808      1.00000
    239      -6.8656      1.00000
    240      -6.7404      1.00000
    241      -6.7206      1.00000
    242      -6.6997      1.00000
    243      -6.6590      1.00000
    244      -6.6159      1.00000
    245      -6.5879      1.00000
    246      -6.5622      1.00000
    247      -6.5264      1.00000
    248      -6.4951      1.00000
    249      -6.4900      1.00000
    250      -6.4764      1.00000
    251      -6.4545      1.00000
    252      -6.4137      1.00000
    253      -6.3834      1.00000
    254      -6.3812      1.00000
    255      -6.3526      1.00000
    256      -6.3388      1.00000
    257      -6.3051      1.00000
    258      -6.2559      1.00000
    259      -6.2219      1.00000
    260      -6.1618      1.00000
    261      -6.1190      1.00000
    262      -6.0950      1.00000
    263      -6.0866      1.00000
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    266      -5.9697      1.00000
    267      -5.9408      1.00000
    268      -5.9177      1.00000
    269      -5.8953      1.00000
    270      -5.8938      1.00000
    271      -5.8416      1.00000
    272      -5.8172      1.00000
    273      -5.7877      1.00000
    274      -5.7505      1.00000
    275      -5.7083      1.00000
    276      -5.6926      1.00000
    277      -5.6583      1.00000
    278      -5.5757      1.00000
    279      -5.5512      1.00000
    280      -5.5138      1.00000
    281      -5.4920      1.00000
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    283      -5.4582      1.00000
    284      -5.4323      1.00000
    285      -5.4169      1.00000
    286      -5.4035      1.00000
    287      -5.3811      1.00000
    288      -5.3460      1.00000
    289      -5.3047      1.00000
    290      -5.2887      1.00000
    291      -5.2681      1.00000
    292      -5.2399      1.00000
    293      -5.2135      1.00000
    294      -5.1998      1.00000
    295      -5.1836      1.00000
    296      -5.1660      1.00000
    297      -5.1406      1.00000
    298      -5.1269      1.00000
    299      -5.1189      1.00000
    300      -5.1016      1.00000
    301      -5.0740      1.00000
    302      -5.0457      1.00000
    303      -4.9994      1.00000
    304      -4.9800      1.00000
    305      -4.9551      1.00000
    306      -4.9159      1.00000
    307      -4.8665      1.00000
    308      -4.7783      1.00000
    309      -4.7663      1.00000
    310      -4.7317      1.00000
    311      -4.6718      1.00000
    312      -4.6509      1.00000
    313      -4.6428      1.00000
    314      -4.6019      1.00000
    315      -4.5596      1.00000
    316      -4.5325      1.00000
    317      -4.4931      1.00000
    318      -4.4743      1.00000
    319      -4.4432      1.00000
    320      -4.4243      1.00000
    321      -4.3877      1.00000
    322      -4.3378      1.00000
    323      -4.3308      1.00000
    324      -4.3107      1.00000
    325      -4.3023      1.00000
    326      -4.2675      1.00000
    327      -4.2325      1.00000
    328      -4.2165      1.00000
    329      -4.1938      1.00000
    330      -4.1738      1.00000
    331      -4.1580      1.00000
    332      -4.1338      1.00000
    333      -4.1220      1.00000
    334      -4.0946      1.00000
    335      -4.0717      1.00000
    336      -4.0305      1.00000
    337      -4.0221      1.00000
    338      -3.9835      1.00000
    339      -3.9710      1.00000
    340      -3.9439      1.00000
    341      -3.9314      1.00000
    342      -3.9088      1.00000
    343      -3.9037      1.00000
    344      -3.8778      1.00000
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    346      -3.8414      1.00000
    347      -3.8322      1.00000
    348      -3.8203      1.00000
    349      -3.7699      1.00000
    350      -3.7564      1.00000
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    352      -3.6886      1.00000
    353      -3.6504      1.00000
    354      -3.6148      1.00000
    355      -3.6033      1.00000
    356      -3.5674      1.00000
    357      -3.5279      1.00000
    358      -3.5048      1.00000
    359      -3.4898      1.00000
    360      -3.4560      1.00000
    361      -3.4373      1.00000
    362      -3.4020      1.00000
    363      -3.3488      1.00000
    364      -3.3161      1.00000
    365      -3.3019      1.00000
    366      -3.2924      1.00000
    367      -3.2191      1.00000
    368      -3.0999      1.00000
    369      -2.9478      1.00000
    370      -2.8729      1.00000
    371      -2.8555      1.00000
    372      -2.7197      1.00000
    373      -2.6919      1.00000
    374      -2.6820      1.00000
    375      -2.6690      1.00000
    376      -2.5779      1.00000
    377      -2.5067      1.00000
    378      -2.4927      1.00000
    379      -2.1794      1.00000
    380      -2.0668      1.00000
    381      -1.4850      1.00000
    382      -1.4036      1.00000
    383      -1.3424      1.00000
    384      -1.1030      1.00000
    385      -0.8714      1.00000
    386      -0.8187      1.00000
    387       3.1741      0.00000
    388       3.7879      0.00000
    389       4.1442      0.00000
    390       4.2376      0.00000
    391       4.5682      0.00000
    392       4.6537      0.00000
    393       4.7177      0.00000
    394       4.8124      0.00000
    395       4.9428      0.00000
    396       5.0637      0.00000
    397       5.2269      0.00000
    398       5.2392      0.00000
    399       5.3733      0.00000
    400       5.3953      0.00000
    401       5.4475      0.00000
    402       5.5315      0.00000
    403       5.5504      0.00000
    404       5.6150      0.00000
    405       5.6420      0.00000
    406       5.6616      0.00000
    407       5.7564      0.00000
    408       5.8595      0.00000
    409       6.0290      0.00000
    410       6.0602      0.00000
    411       6.1027      0.00000
    412       6.1597      0.00000
    413       6.1821      0.00000
    414       6.2581      0.00000
    415       6.2772      0.00000
    416       6.3348      0.00000
    417       6.4058      0.00000
    418       6.4490      0.00000
    419       6.4858      0.00000
    420       6.5051      0.00000
    421       6.5323      0.00000
    422       6.5779      0.00000
    423       6.6389      0.00000
    424       6.6741      0.00000
    425       6.6910      0.00000
    426       6.7270      0.00000
    427       6.7441      0.00000
    428       6.7717      0.00000
    429       6.8096      0.00000
    430       6.8536      0.00000
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    450       7.4263      0.00000
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    481       8.2732      0.00000
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    486       8.4288      0.00000
    487       8.4380      0.00000
    488       8.4524      0.00000
    489       8.4924      0.00000
    490       8.5511      0.00000
    491       8.5837      0.00000
    492       8.6042      0.00000
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    500       8.8037      0.00000
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    509       9.0845      0.00000
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    511       9.1614      0.00000
    512       9.2036      0.00000
    513       9.2284      0.00000
    514       9.2560      0.00000
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    518       9.4083      0.00000
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    520       9.4522      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
-79.865  16.270 -16.431  -0.077   0.100  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.954  -0.022  -0.024 -64.464  -0.023
  0.100  -0.015   0.026  -0.022 -73.995   0.007  -0.023 -64.508
 -0.123   0.018  -0.025  -0.024   0.007 -73.924  -0.010   0.002
 -0.067   0.009  -0.004 -64.464  -0.023  -0.010 -56.244  -0.024
  0.088  -0.014   0.009  -0.023 -64.508   0.002  -0.024 -56.289
 -0.108   0.016  -0.010  -0.010   0.002 -64.440   0.000  -0.002
 -0.040   0.004  -0.018   8.091   0.033  -0.108   4.590   0.039
  0.061  -0.010  -0.023   0.033   8.161   0.046   0.039   4.672
 -0.069   0.012   0.007  -0.108   0.046   8.119  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.865  16.270 -16.431  -0.077   0.100  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.565  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.955  -0.022  -0.024 -64.464  -0.023
  0.100  -0.015   0.026  -0.022 -73.995   0.007  -0.023 -64.508
 -0.123   0.018  -0.025  -0.024   0.007 -73.924  -0.010   0.002
 -0.067   0.009  -0.004 -64.464  -0.023  -0.010 -56.244  -0.024
  0.088  -0.014   0.009  -0.023 -64.508   0.002  -0.024 -56.289
 -0.108   0.016  -0.010  -0.010   0.002 -64.440   0.000  -0.002
 -0.040   0.004  -0.018   8.091   0.033  -0.108   4.590   0.039
  0.061  -0.010  -0.023   0.033   8.161   0.046   0.039   4.672
 -0.069   0.012   0.007  -0.108   0.046   8.119  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.100  -0.296   0.269  -0.105   0.320  -0.288   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.100  -0.000   3.301  -0.449   0.894  -1.408   0.482  -0.958   0.035  -0.012   0.022   0.047  -0.027  -0.061  -0.001
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.269   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.408   0.482  -0.958   1.526  -0.517   1.026  -0.037   0.013  -0.024  -0.050   0.029   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.288  -0.001  -0.958   0.462  -1.276   1.026  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.035  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.027  -0.142  -0.036   0.029   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.126  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.018   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.001   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
 -0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.005   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
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  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2592: real time      0.2598
    STRESS:  cpu time      2.8244: real time      2.8310
    FORCOR:  cpu time      0.4108: real time      0.4117
    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   964.04769   964.04769   964.04769
  Ewald   -2271.42798  1523.94369 -2501.23436  2401.91311 -2561.35739  1569.43903
  Hartree 20946.31635 24326.06324 20947.31955  2097.72844 -2405.24388  1608.93899
  E(xc)   -4579.93939 -4580.11896 -4578.96402     0.25518    -0.14107     0.22396
  Local  -34024.16690-41195.44794-33825.55389 -4482.96173  4966.76393 -3190.73107
  n-local   433.79053   438.29831   422.81056    -5.54456    10.31306     3.29677
  augment  3757.61139  3756.70318  3762.07158    -3.54877     0.48862     2.85938
  Kinetic 14774.39441 14768.42119 14809.63229    -7.83173   -10.58183     5.76384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.62610     1.91040     0.12940     0.00992     0.24142    -0.20910
  in kB       0.42248     1.28908     0.08731     0.00670     0.16290    -0.14110
  external pressure =        0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.40
      direct lattice vectors                 reciprocal lattice vectors
    13.745408040  0.007517329  0.056245862     0.072730668  0.042265895 -0.000541176
    -6.871232696 11.824323519  0.030069632    -0.000044351  0.084546834 -0.000461166
     0.062359161  0.079696644 14.605007941    -0.000280004 -0.000336842  0.068472699

  length of vectors
    13.745525173 13.675868149 14.605358509     0.084121631  0.084548103  0.068474100


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.872E+03   0.342E+03 -.976E+03 -.866E+03   0.903E+01 0.787E+01 -.674E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.608E+01 -.107E+01
   -.248E+03 0.188E+03 -.139E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.193E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.540E+01 0.808E+01 0.338E+01
   0.391E+03 0.886E+02 -.726E+02   -.391E+03 -.972E+02 0.605E+02   -.794E-02 0.860E+01 0.118E+02
   0.247E+03 -.143E+03 0.241E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.745E+01 -.162E+01
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 -----------------------------------------------------------------------------------------------
   -.135E+02 -.809E+01 0.530E+02   -.171E-12 -.125E-11 -.895E-12   0.138E+02 0.849E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20450      7.04390      0.25127        -0.003076     -0.030893      0.044634
      1.53331      5.23733     11.36087        -0.063261     -0.057704      0.010137
      8.43367      1.25373      6.43817        -0.048778     -0.094483     -0.016238
     -1.53478     10.62739      8.23046         0.037585      0.077880      0.010752
      5.57447      6.36502      2.38219         0.111413      0.028052     -0.233191
     -3.03318      8.00991      8.13625        -0.029967      0.019406     -0.007107
      3.75632      4.09967      3.43063        -0.003827     -0.091615      0.036130
      3.17672      7.85417     11.31344         0.023866      0.019730      0.048177
      9.90295      3.93965      6.61345         0.011826     -0.034401     -0.029646
      3.23072      0.10466     13.10972         0.011610      0.018412     -0.008046
     12.20428      2.80432     13.10600         0.013008      0.032415     -0.019650
      5.31197      9.28761     13.09343         0.059427      0.016079      0.024116
      8.36592      9.19257      1.67336        -0.002015     -0.022147     -0.036850
      1.55925      2.76108      1.52975         0.030452      0.035608      0.004646
     10.61246      0.02634      1.63794         0.008902     -0.012310     -0.028258
     -1.53089      5.28190      8.17805         0.009460     -0.001380      0.013771
      3.12198      7.83519      8.23741         0.030584      0.040110      0.021664
      9.93976      3.93824      3.41495         0.024709      0.004481      0.065722
      5.26223      1.34753      3.46498         0.022153      0.012030      0.009028
      1.60387     10.62040     11.29002         0.001905     -0.026610      0.009503
     -3.00803      8.05958     11.33181        -0.029504      0.017216     -0.023576
      8.44956      6.61535      6.54084        -0.016032      0.002677     -0.001454
      3.73725      4.06074      6.46208        -0.012012     -0.030733     -0.003091
     -1.51893      2.70978      1.64368        -0.007242      0.074230     -0.038967
     -1.48303     10.72405     11.38282        -0.046048      0.103233      0.000375
     -1.48464      5.33714     11.41537         0.037061      0.010563      0.082890
      5.36863      1.30318      6.53949         0.117330     -0.136490      0.097633
      5.33670      9.26930      1.72227         0.050899     -0.191723     -0.226506
      5.30267      6.74200      6.37607         0.093045      0.017050     -0.020216
      3.14834      0.05241      1.50857         0.053665      0.059232     -0.079467
      1.51427      5.14630      8.23042        -0.182409     -0.101870      0.053060
      1.53165     10.61418      8.18824        -0.175563      0.265961     -0.008033
      8.33475      1.22710      3.31814        -0.036257      0.011068      0.063517
      8.41971      9.18034     13.10922        -0.053109      0.021248     -0.106083
      8.41845      6.59139      3.43047         0.024806     -0.104371      0.050327
     10.64515      0.13298     13.05835         0.021077     -0.000629     -0.045087
      1.51584      2.75177     12.97709        -0.108906      0.013495     -0.124220
     11.74853      1.28655      1.99118         0.010014     -0.013298      0.008707
     -1.93553      9.35725     11.84444        -0.017011     -0.039733      0.027543
      0.01067      5.49272     11.89080        -0.039479      0.012286      0.009475
     -1.86952      6.93521      7.89035         0.028191      0.008694     -0.028114
      1.94090      6.57483      7.93697         0.029632      0.074599     -0.032986
      6.87507      1.53992      6.86912        -0.097533      0.011033     -0.002570
      4.85886     10.93790     12.74941        -0.031638      0.078091     -0.013068
      6.76042      9.74378      2.04450        -0.017893     -0.012867      0.008243
     -4.74437     10.57935     13.07235        -0.005325     -0.033611      0.005969
      8.79386      2.63825      3.04616        -0.000517      0.008569     -0.021360
      4.92408      5.31429      6.80601        -0.007858     -0.017512      0.023342
      4.95020      3.00686      3.43283        -0.029311      0.056595      0.002480
      2.02013      8.98142     11.37004         0.006023     -0.020005     -0.002801
      0.03259     10.37474      7.83125         0.120727     -0.019346     -0.001230
      8.69270      4.95531      6.89679        -0.038927     -0.013808      0.020160
      0.09047      2.45037     12.52398         0.086560      0.015524      0.024573
      1.99007      1.04326      1.58047         0.004023     -0.032426      0.006829
      6.87511      6.37746      3.43699         0.006920      0.010740      0.016254
     11.34547      3.72626      2.41346         0.033567     -0.025174     -0.014761
     -2.37220     11.81083     11.96312         0.052337     -0.034496     -0.043755
     -2.09558      4.19886     12.20869        -0.034644      0.002275      0.002183
     11.15896      4.14540      7.56541         0.010649      0.002232      0.021787
      4.36804      7.77872      7.01224        -0.046346      0.037177      0.017994
      4.88846      0.24316      7.56720        -0.006178      0.078109     -0.052855
      4.35409      8.12394     12.35144        -0.099959     -0.075920     -0.091636
      5.03271      7.95736      2.47724        -0.003344      0.080051     -0.028071
      4.19679      0.32316      2.56875        -0.030673     -0.020179     -0.015454
     -4.37182      7.75550      7.32902         0.004810      0.001559      0.002556
      2.09071      3.88255     12.07347         0.008709     -0.061665      0.038652
      2.65374      3.76193      2.32380         0.000473     -0.000866     -0.000294
      2.51449     11.69806     12.28064         0.009959      0.013404      0.006064
      8.79044      7.79162      2.56351         0.021814      0.086454     -0.054530
      2.02861     11.67926      7.18128        -0.003254     -0.086820      0.053123
      2.50592      4.13347      7.69553         0.013542     -0.026516     -0.000068
     -4.47372      8.20102     12.27436         0.006132      0.000787     -0.009165
      9.18104      0.20192      2.59887         0.007602     -0.034406     -0.009162
     -0.08117      2.85758      2.11408        -0.040400     -0.005506      0.005208
     -0.04582     10.96888     11.75570        -0.001625      0.004522      0.010779
     -2.18838      6.61254     11.81238         0.009244      0.013282      0.018246
      0.12601      4.88347      7.70871         0.105764      0.016834      0.022684
      2.28538      9.35577      7.92751         0.113368     -0.211525     -0.035319
      4.60537      2.55751      6.80673        -0.054322      0.094195      0.020413
      6.99830      9.18734     12.59191         0.072036      0.010113      0.009608
      4.35473     10.31145      2.20846        -0.060192      0.067577      0.026000
      2.38754      1.54882     12.70853        -0.009774     -0.018851     -0.005946
      9.10387      5.36795      2.84684        -0.037606      0.042205     -0.009117
      6.74454      7.06001      6.72990        -0.060664     -0.008671     -0.016780
      6.89084      1.01259      2.93844         0.002091     -0.018225     -0.013999
     -2.42797      9.48857      7.64302        -0.079771     -0.092135     -0.048773
      2.46548      6.43484     11.75492         0.078613      0.101137      0.022157
      4.41543      5.56065      3.11296        -0.050960     -0.022022      0.036910
     11.14649      1.51874     12.68519        -0.033504     -0.041696     -0.007642
     -4.25247     10.46142      1.76589        -0.011293     -0.044065      0.003847
      9.34409      2.40738      6.95017         0.076286      0.094054      0.039784
     -1.60782      2.97905      0.14087        -0.001878      0.001784      0.099185
     -1.62292     10.83977      9.83134        -0.005952     -0.005614      0.065283
     -1.49448      5.04818      9.94539        -0.009523      0.005812     -0.117530
      3.72958      7.70376      9.81364        -0.010003     -0.005714     -0.030371
      5.22662      0.74546      5.14664        -0.014644     -0.019579     -0.039951
      5.19106      9.03950      0.22373         0.023260      0.023443      0.271976
      3.80722      0.11277      0.11832        -0.017060      0.012423      0.088008
     10.31577      3.92636      5.06168        -0.006594     -0.006960     -0.042383
      5.98542      5.91032      0.92422         0.017307      0.045896      0.114266
     -3.34542      8.20113      9.69768         0.011463     -0.004767      0.023321
      1.49806      4.92042      9.78065         0.006194      0.005645     -0.125170
      3.09872      4.16696      4.89994         0.017295      0.005046     -0.002595
      3.42837     11.89360     14.57892        -0.011131     -0.002963      0.052425
      8.39597      8.64668     14.58770         0.039288     -0.011097      0.131052
      8.48299      0.92125      4.85446         0.004223     -0.002804     -0.058928
      1.65509     11.15999      9.58997         0.002502     -0.013309     -0.044478
      1.56983      3.22525     14.40820         0.005124      0.021554      0.061381
      8.84091      6.87846      4.84254         0.004266     -0.002366      0.011998
 -----------------------------------------------------------------------------------
    total drift:                                0.269653      0.396781      0.048456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07103780 eV

  energy  without entropy=    -1008.07103780  energy(sigma->0) =    -1008.07103780
 
 d Force = 0.3207984E-02[ 0.286E-02, 0.355E-02]  d Energy = 0.3633586E-02-0.426E-03
 d Force = 0.6661339E-01[ 0.617E-01, 0.715E-01]  d Ewald  = 0.5402662E-02 0.612E-01


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


    POTLOK:  cpu time      2.2970: real time      2.3024


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


 stress matrix after NEB project (eV)
      0.62610      0.01182     -0.20910
      0.00992      1.91040      0.23935
     -0.21021      0.24142      0.12940
  FORCES: max atom, RMS     0.318783    0.097290
  FORCE total and by dimension    1.015740    0.271976
  Stress total and by dimension    2.064484    1.910399


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45326.99 KBytes
  max/ min on nodes  :       1566.41        980.75

    ORTHCH:  cpu time      0.1749: real time      0.1753
    POTLOK:  cpu time      2.3147: real time      2.3201
    EDDIAG:  cpu time      0.4992: real time      0.5003
     LOOP+:  cpu time    193.2969: real time    193.8280


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      3.1529: real time      3.1604
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1604: real time      3.1679

 eigenvalue-minimisations  :  3430
 total energy-change (2. order) :-0.1051977E-02  (-0.2365624E-02)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2121676 magnetization      -0.0143871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66217.48567341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31551460
  PAW double counting   =     84499.47409594   -91934.58079647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.64759155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07208019 eV

  energy without entropy =    -1008.07208019  energy(sigma->0) =    -1008.07208019


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




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


    TRIAL :  cpu time      3.0693: real time      3.0766
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0706: real time      3.0780

 eigenvalue-minimisations  :  3440
 total energy-change (2. order) :-0.1240347E-03  (-0.1240336E-03)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2121676 magnetization      -0.0143871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66217.48567341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31551460
  PAW double counting   =     84499.47409594   -91934.58079647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.64771558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07220422 eV

  energy without entropy =    -1008.07220422  energy(sigma->0) =    -1008.07220422


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




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


    TRIAL :  cpu time      2.3178: real time      2.3232
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3187: real time      2.3246

 eigenvalue-minimisations  :  2290
 total energy-change (2. order) :-0.7285795E-05  (-0.7286011E-05)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2121676 magnetization      -0.0143871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66217.48567341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31551460
  PAW double counting   =     84499.47409594   -91934.58079647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.64772287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07221151 eV

  energy without entropy =    -1008.07221151  energy(sigma->0) =    -1008.07221151


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      1.9147: real time      1.9192
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9155: real time      1.9205

 eigenvalue-minimisations  :  1670
 total energy-change (2. order) :-0.6739283E-06  (-0.6738581E-06)
 number of electron     771.0000063 magnetization      -1.0000001
 augmentation part      164.2121676 magnetization      -0.0143871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66217.48567341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31551460
  PAW double counting   =     84499.47409594   -91934.58079647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.64772354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07221218 eV

  energy without entropy =    -1008.07221218  energy(sigma->0) =    -1008.07221218


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8381: real time      1.8425
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      1.9940: real time      1.9988

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.2608576E-06  (-0.2610234E-06)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2147962 magnetization      -0.0143856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66217.48567341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31551460
  PAW double counting   =     84499.47409594   -91934.58079647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21858.64772380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07221244 eV

  energy without entropy =    -1008.07221244  energy(sigma->0) =    -1008.07221244


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




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


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.7826: real time      1.7868
    TRIAL :  cpu time      1.8845: real time      1.8892
    CORREC:  cpu time      3.1411: real time      3.1487
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.4086: real time      7.4270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2597270E-03  (-0.2580038E-04)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2134821 magnetization      -0.0143842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66221.97951827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59925373
  PAW double counting   =     84488.82090377   -91923.69264317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21854.67231947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07195271 eV

  energy without entropy =    -1008.07195271  energy(sigma->0) =    -1008.07195271


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4463: real time      0.4473
    SETDIJ:  cpu time      1.8545: real time      1.8589
    TRIAL :  cpu time      1.8777: real time      1.8824
    CORREC:  cpu time      3.1887: real time      3.1964
    CHARGE:  cpu time      0.1568: real time      0.1572
    --------------------------------------------
      LOOP:  cpu time      7.5247: real time      7.5435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039706E-04  (-0.3922456E-04)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2123290 magnetization      -0.0143785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66221.64688240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58326865
  PAW double counting   =     84488.82911615   -91923.59538055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.09446567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07197311 eV

  energy without entropy =    -1008.07197311  energy(sigma->0) =    -1008.07197311


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4570
    SETDIJ:  cpu time      1.8487: real time      1.8530
    TRIAL :  cpu time      1.8371: real time      1.8417
    CORREC:  cpu time      3.1927: real time      3.2005
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.4860: real time      7.5047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890314E-04  (-0.1001832E-04)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2119689 magnetization      -0.0143822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66220.86056900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52925297
  PAW double counting   =     84490.72237829   -91925.58390594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.73152902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07200201 eV

  energy without entropy =    -1008.07200201  energy(sigma->0) =    -1008.07200201


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4515
    SETDIJ:  cpu time      1.8415: real time      1.8458
    TRIAL :  cpu time      1.8421: real time      1.8468
    CORREC:  cpu time      3.2169: real time      3.2247
    EDDIAG:  cpu time      0.5391: real time      0.5404
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      8.0403: real time      8.0600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2751665E-05  (-0.9751951E-05)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2097968 magnetization      -0.0143906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.95588350
  Ewald energy   TEWEN  =     -3248.38035441
  -Hartree energ DENC   =    -66220.75527723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51835584
  PAW double counting   =     84491.40972060   -91926.33604512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21855.76112957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07200477 eV

  energy without entropy =    -1008.07200477  energy(sigma->0) =    -1008.07200477


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


  average scaling for gradient   0.7976


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6868       2 -53.8349       3 -54.1380       4 -54.1973       5 -52.6743
       6 -51.6958       7 -51.7700       8 -52.0439       9 -51.6397      10-106.2493
      11-105.8498      12-105.5165      13-106.3015      14-105.4499      15-106.0127
      16-104.7816      17-105.6658      18-105.3083      19-105.6052      20-105.7273
      21-105.4990      22-104.6393      23-105.5464      24 -84.9091      25 -85.6246
      26 -85.2763      27 -86.0132      28 -85.3078      29 -84.3918      30 -85.1484
      31 -85.2211      32 -86.0696      33 -85.4408      34 -85.5542      35 -84.9973
      36 -85.0354      37 -85.4803      38-125.3166      39-125.6484      40-126.2792
      41-123.5365      42-125.4214      43-126.7746      44-125.2461      45-125.5805
      46-125.9304      47-125.4413      48-125.3915      49-123.8342      50-124.0763
      51-126.8396      52-123.4176      53-125.6140      54-125.2883      55-125.7273
      56-125.0500      57-125.7526      58-125.4003      59-123.3994      60-125.3315
      61-126.7225      62-123.8818      63-125.8162      64-125.4069      65-123.3730
      66-126.2952      67-123.7192      68-125.2981      69-125.4881      70-126.7225
      71-125.3214      72-125.5961      73-125.5468      74-125.0558      75-125.6164
      76-125.4525      77-125.0450      78-125.9643      79-125.8778      80-125.5533
      81-125.4765      82-125.7331      83-125.1153      84-125.1700      85-125.4610
      86-125.0686      87-125.0944      88-124.5629      89-125.3087      90-125.5735
      91-125.0634      92-125.2923      93-126.7037      94-125.2533      95-123.9052
      96-125.8681      97-125.4843      98-125.3999      99-123.6106     100-123.6020
     101-123.7739     102-126.2913     103-123.6729     104-125.4382     105-126.5145
     106-126.5344     107-125.9430     108-125.4966     109-124.8847
 
 
 
 E-fermi :  -0.4719     XC(G=0):  -6.4742     alpha+bet : -5.9222

 Fermi energy:        -0.4718627383

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1436      1.00000
      2    -140.0836      1.00000
      3    -139.7828      1.00000
      4    -138.6149      1.00000
      5    -137.9831      1.00000
      6    -137.7066      1.00000
      7    -137.6289      1.00000
      8    -137.5761      1.00000
      9    -115.0505      1.00000
     10    -107.1260      1.00000
     11    -107.0749      1.00000
     12    -106.8375      1.00000
     13    -106.6755      1.00000
     14    -106.5507      1.00000
     15    -106.4904      1.00000
     16    -106.4293      1.00000
     17    -106.3713      1.00000
     18    -106.3395      1.00000
     19    -106.3226      1.00000
     20    -106.2733      1.00000
     21    -106.1322      1.00000
     22    -105.6065      1.00000
     23    -105.4611      1.00000
     24     -94.3942      1.00000
     25     -94.3779      1.00000
     26     -94.3347      1.00000
     27     -94.3148      1.00000
     28     -94.3098      1.00000
     29     -94.2539      1.00000
     30     -94.0229      1.00000
     31     -94.0097      1.00000
     32     -93.9624      1.00000
     33     -92.8745      1.00000
     34     -92.8399      1.00000
     35     -92.7735      1.00000
     36     -92.2274      1.00000
     37     -92.1904      1.00000
     38     -92.1732      1.00000
     39     -91.9408      1.00000
     40     -91.9199      1.00000
     41     -91.9069      1.00000
     42     -91.8867      1.00000
     43     -91.8357      1.00000
     44     -91.8303      1.00000
     45     -91.8127      1.00000
     46     -91.7726      1.00000
     47     -91.7608      1.00000
     48     -71.0545      1.00000
     49     -70.9620      1.00000
     50     -70.8247      1.00000
     51     -66.8827      1.00000
     52     -66.8499      1.00000
     53     -66.8326      1.00000
     54     -66.8176      1.00000
     55     -66.8048      1.00000
     56     -66.7885      1.00000
     57     -66.5796      1.00000
     58     -66.5618      1.00000
     59     -66.5583      1.00000
     60     -66.4184      1.00000
     61     -66.4022      1.00000
     62     -66.3898      1.00000
     63     -66.3100      1.00000
     64     -66.2824      1.00000
     65     -66.2459      1.00000
     66     -66.2440      1.00000
     67     -66.2290      1.00000
     68     -66.1857      1.00000
     69     -66.1813      1.00000
     70     -66.1616      1.00000
     71     -66.1266      1.00000
     72     -66.1253      1.00000
     73     -66.1109      1.00000
     74     -66.0965      1.00000
     75     -66.0817      1.00000
     76     -66.0752      1.00000
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    519       9.4352      0.00000
    520       9.4653      0.00000
 Fermi energy:        -0.4718627383

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1436      1.00000
      2    -140.0836      1.00000
      3    -139.7828      1.00000
      4    -138.6149      1.00000
      5    -137.9832      1.00000
      6    -137.7066      1.00000
      7    -137.6290      1.00000
      8    -137.5761      1.00000
      9    -115.0508      1.00000
     10    -107.1260      1.00000
     11    -107.0749      1.00000
     12    -106.8375      1.00000
     13    -106.6755      1.00000
     14    -106.5507      1.00000
     15    -106.4919      1.00000
     16    -106.4293      1.00000
     17    -106.3714      1.00000
     18    -106.3395      1.00000
     19    -106.3226      1.00000
     20    -106.2733      1.00000
     21    -106.1322      1.00000
     22    -105.6065      1.00000
     23    -105.4612      1.00000
     24     -94.3942      1.00000
     25     -94.3779      1.00000
     26     -94.3347      1.00000
     27     -94.3148      1.00000
     28     -94.3098      1.00000
     29     -94.2539      1.00000
     30     -94.0229      1.00000
     31     -94.0097      1.00000
     32     -93.9624      1.00000
     33     -92.8745      1.00000
     34     -92.8398      1.00000
     35     -92.7734      1.00000
     36     -92.2275      1.00000
     37     -92.1905      1.00000
     38     -92.1735      1.00000
     39     -91.9408      1.00000
     40     -91.9199      1.00000
     41     -91.9069      1.00000
     42     -91.8867      1.00000
     43     -91.8357      1.00000
     44     -91.8304      1.00000
     45     -91.8128      1.00000
     46     -91.7727      1.00000
     47     -91.7609      1.00000
     48     -71.0550      1.00000
     49     -70.9623      1.00000
     50     -70.8249      1.00000
     51     -66.8827      1.00000
     52     -66.8499      1.00000
     53     -66.8326      1.00000
     54     -66.8176      1.00000
     55     -66.8048      1.00000
     56     -66.7885      1.00000
     57     -66.5796      1.00000
     58     -66.5618      1.00000
     59     -66.5583      1.00000
     60     -66.4184      1.00000
     61     -66.4022      1.00000
     62     -66.3898      1.00000
     63     -66.3100      1.00000
     64     -66.2824      1.00000
     65     -66.2461      1.00000
     66     -66.2459      1.00000
     67     -66.2326      1.00000
     68     -66.1857      1.00000
     69     -66.1828      1.00000
     70     -66.1616      1.00000
     71     -66.1265      1.00000
     72     -66.1253      1.00000
     73     -66.1110      1.00000
     74     -66.0965      1.00000
     75     -66.0817      1.00000
     76     -66.0752      1.00000
     77     -66.0603      1.00000
     78     -66.0557      1.00000
     79     -66.0354      1.00000
     80     -66.0271      1.00000
     81     -66.0210      1.00000
     82     -66.0114      1.00000
     83     -65.9598      1.00000
     84     -65.8899      1.00000
     85     -65.8623      1.00000
     86     -65.8304      1.00000
     87     -65.3792      1.00000
     88     -65.3319      1.00000
     89     -65.2915      1.00000
     90     -65.2312      1.00000
     91     -65.1924      1.00000
     92     -65.1464      1.00000
     93     -25.6192      1.00000
     94     -25.3032      1.00000
     95     -25.0414      1.00000
     96     -24.9854      1.00000
     97     -24.8898      1.00000
     98     -24.8293      1.00000
     99     -24.6916      1.00000
    100     -24.6500      1.00000
    101     -24.5489      1.00000
    102     -24.3981      1.00000
    103     -24.3553      1.00000
    104     -24.3329      1.00000
    105     -24.1602      1.00000
    106     -23.8725      1.00000
    107     -23.6764      1.00000
    108     -23.3252      1.00000
    109     -23.2445      1.00000
    110     -23.1712      1.00000
    111     -22.9456      1.00000
    112     -22.9068      1.00000
    113     -22.7885      1.00000
    114     -22.7741      1.00000
    115     -22.6703      1.00000
    116     -22.6525      1.00000
    117     -22.6172      1.00000
    118     -22.5890      1.00000
    119     -22.5012      1.00000
    120     -22.4786      1.00000
    121     -22.3648      1.00000
    122     -22.3315      1.00000
    123     -22.3166      1.00000
    124     -22.2826      1.00000
    125     -22.2355      1.00000
    126     -22.2189      1.00000
    127     -22.1710      1.00000
    128     -22.1470      1.00000
    129     -22.1386      1.00000
    130     -22.0641      1.00000
    131     -22.0468      1.00000
    132     -22.0362      1.00000
    133     -22.0324      1.00000
    134     -22.0035      1.00000
    135     -21.9888      1.00000
    136     -21.9707      1.00000
    137     -21.9594      1.00000
    138     -21.9421      1.00000
    139     -21.9214      1.00000
    140     -21.8904      1.00000
    141     -21.8754      1.00000
    142     -21.8530      1.00000
    143     -21.8385      1.00000
    144     -21.8180      1.00000
    145     -21.8097      1.00000
    146     -21.7768      1.00000
    147     -21.7529      1.00000
    148     -21.6934      1.00000
    149     -21.6584      1.00000
    150     -21.6067      1.00000
    151     -21.5572      1.00000
    152     -20.8199      1.00000
    153     -20.5543      1.00000
    154     -20.5431      1.00000
    155     -20.3998      1.00000
    156     -20.1173      1.00000
    157     -20.0836      1.00000
    158     -19.8952      1.00000
    159     -19.8574      1.00000
    160     -19.8206      1.00000
    161     -19.8025      1.00000
    162     -19.7093      1.00000
    163     -19.6564      1.00000
    164     -19.4935      1.00000
    165     -14.0731      1.00000
    166     -13.2957      1.00000
    167     -13.2129      1.00000
    168     -12.9752      1.00000
    169     -12.6847      1.00000
    170     -12.4144      1.00000
    171     -12.2333      1.00000
    172     -12.1706      1.00000
    173     -12.0803      1.00000
    174     -11.8638      1.00000
    175     -11.8066      1.00000
    176     -11.6926      1.00000
    177     -11.6577      1.00000
    178     -11.4285      1.00000
    179     -11.4151      1.00000
    180     -10.8201      1.00000
    181     -10.7645      1.00000
    182     -10.7193      1.00000
    183     -10.5950      1.00000
    184     -10.4524      1.00000
    185     -10.3508      1.00000
    186     -10.2466      1.00000
    187     -10.2033      1.00000
    188     -10.1010      1.00000
    189     -10.0620      1.00000
    190      -9.9580      1.00000
    191      -9.8820      1.00000
    192      -9.7939      1.00000
    193      -9.7621      1.00000
    194      -9.6498      1.00000
    195      -9.6051      1.00000
    196      -9.4652      1.00000
    197      -9.4215      1.00000
    198      -9.3793      1.00000
    199      -9.3205      1.00000
    200      -9.3018      1.00000
    201      -9.2502      1.00000
    202      -9.2114      1.00000
    203      -9.1526      1.00000
    204      -9.0899      1.00000
    205      -9.0310      1.00000
    206      -9.0015      1.00000
    207      -8.9756      1.00000
    208      -8.9267      1.00000
    209      -8.8807      1.00000
    210      -8.8590      1.00000
    211      -8.8330      1.00000
    212      -8.8104      1.00000
    213      -8.7395      1.00000
    214      -8.7117      1.00000
    215      -8.6434      1.00000
    216      -8.6171      1.00000
    217      -8.6020      1.00000
    218      -8.4933      1.00000
    219      -8.4452      1.00000
    220      -8.4095      1.00000
    221      -8.3207      1.00000
    222      -8.2703      1.00000
    223      -8.2306      1.00000
    224      -7.8994      1.00000
    225      -7.6808      1.00000
    226      -7.5367      1.00000
    227      -7.4842      1.00000
    228      -7.4560      1.00000
    229      -7.4354      1.00000
    230      -7.3443      1.00000
    231      -7.2918      1.00000
    232      -7.2061      1.00000
    233      -7.1805      1.00000
    234      -7.1038      1.00000
    235      -7.0806      1.00000
    236      -7.0229      1.00000
    237      -6.9012      1.00000
    238      -6.8807      1.00000
    239      -6.8656      1.00000
    240      -6.7406      1.00000
    241      -6.7208      1.00000
    242      -6.6994      1.00000
    243      -6.6594      1.00000
    244      -6.6157      1.00000
    245      -6.5876      1.00000
    246      -6.5621      1.00000
    247      -6.5264      1.00000
    248      -6.4951      1.00000
    249      -6.4896      1.00000
    250      -6.4759      1.00000
    251      -6.4544      1.00000
    252      -6.4141      1.00000
    253      -6.3831      1.00000
    254      -6.3807      1.00000
    255      -6.3526      1.00000
    256      -6.3390      1.00000
    257      -6.3051      1.00000
    258      -6.2566      1.00000
    259      -6.2214      1.00000
    260      -6.1615      1.00000
    261      -6.1198      1.00000
    262      -6.0949      1.00000
    263      -6.0864      1.00000
    264      -6.0587      1.00000
    265      -6.0073      1.00000
    266      -5.9700      1.00000
    267      -5.9405      1.00000
    268      -5.9179      1.00000
    269      -5.8956      1.00000
    270      -5.8940      1.00000
    271      -5.8419      1.00000
    272      -5.8172      1.00000
    273      -5.7879      1.00000
    274      -5.7492      1.00000
    275      -5.7080      1.00000
    276      -5.6919      1.00000
    277      -5.6583      1.00000
    278      -5.5760      1.00000
    279      -5.5512      1.00000
    280      -5.5145      1.00000
    281      -5.4925      1.00000
    282      -5.4814      1.00000
    283      -5.4582      1.00000
    284      -5.4327      1.00000
    285      -5.4161      1.00000
    286      -5.4036      1.00000
    287      -5.3805      1.00000
    288      -5.3462      1.00000
    289      -5.3041      1.00000
    290      -5.2882      1.00000
    291      -5.2676      1.00000
    292      -5.2393      1.00000
    293      -5.2130      1.00000
    294      -5.1991      1.00000
    295      -5.1829      1.00000
    296      -5.1652      1.00000
    297      -5.1398      1.00000
    298      -5.1264      1.00000
    299      -5.1182      1.00000
    300      -5.1009      1.00000
    301      -5.0731      1.00000
    302      -5.0455      1.00000
    303      -4.9979      1.00000
    304      -4.9794      1.00000
    305      -4.9547      1.00000
    306      -4.9156      1.00000
    307      -4.8664      1.00000
    308      -4.7778      1.00000
    309      -4.7660      1.00000
    310      -4.7314      1.00000
    311      -4.6715      1.00000
    312      -4.6507      1.00000
    313      -4.6426      1.00000
    314      -4.6017      1.00000
    315      -4.5591      1.00000
    316      -4.5321      1.00000
    317      -4.4927      1.00000
    318      -4.4741      1.00000
    319      -4.4432      1.00000
    320      -4.4250      1.00000
    321      -4.3877      1.00000
    322      -4.3378      1.00000
    323      -4.3300      1.00000
    324      -4.3103      1.00000
    325      -4.3023      1.00000
    326      -4.2670      1.00000
    327      -4.2323      1.00000
    328      -4.2165      1.00000
    329      -4.1937      1.00000
    330      -4.1737      1.00000
    331      -4.1577      1.00000
    332      -4.1341      1.00000
    333      -4.1221      1.00000
    334      -4.0942      1.00000
    335      -4.0721      1.00000
    336      -4.0302      1.00000
    337      -4.0221      1.00000
    338      -3.9828      1.00000
    339      -3.9711      1.00000
    340      -3.9437      1.00000
    341      -3.9313      1.00000
    342      -3.9087      1.00000
    343      -3.9028      1.00000
    344      -3.8780      1.00000
    345      -3.8526      1.00000
    346      -3.8413      1.00000
    347      -3.8316      1.00000
    348      -3.8205      1.00000
    349      -3.7702      1.00000
    350      -3.7564      1.00000
    351      -3.7247      1.00000
    352      -3.6885      1.00000
    353      -3.6510      1.00000
    354      -3.6150      1.00000
    355      -3.6032      1.00000
    356      -3.5679      1.00000
    357      -3.5283      1.00000
    358      -3.5043      1.00000
    359      -3.4897      1.00000
    360      -3.4561      1.00000
    361      -3.4363      1.00000
    362      -3.4011      1.00000
    363      -3.3489      1.00000
    364      -3.3157      1.00000
    365      -3.3013      1.00000
    366      -3.2923      1.00000
    367      -3.2194      1.00000
    368      -3.1020      1.00000
    369      -2.9484      1.00000
    370      -2.8735      1.00000
    371      -2.8554      1.00000
    372      -2.7196      1.00000
    373      -2.6924      1.00000
    374      -2.6826      1.00000
    375      -2.6690      1.00000
    376      -2.5789      1.00000
    377      -2.5075      1.00000
    378      -2.4929      1.00000
    379      -2.1802      1.00000
    380      -2.0675      1.00000
    381      -1.4907      1.00000
    382      -1.4094      1.00000
    383      -1.3412      1.00000
    384      -1.1082      1.00000
    385      -0.8758      1.00000
    386      -0.8236      1.00000
    387       3.1730      0.00000
    388       3.7863      0.00000
    389       4.1435      0.00000
    390       4.2366      0.00000
    391       4.5675      0.00000
    392       4.6528      0.00000
    393       4.7169      0.00000
    394       4.8118      0.00000
    395       4.9421      0.00000
    396       5.0633      0.00000
    397       5.2265      0.00000
    398       5.2380      0.00000
    399       5.3724      0.00000
    400       5.3947      0.00000
    401       5.4471      0.00000
    402       5.5304      0.00000
    403       5.5497      0.00000
    404       5.6143      0.00000
    405       5.6416      0.00000
    406       5.6608      0.00000
    407       5.7557      0.00000
    408       5.8591      0.00000
    409       6.0274      0.00000
    410       6.0585      0.00000
    411       6.1022      0.00000
    412       6.1587      0.00000
    413       6.1817      0.00000
    414       6.2570      0.00000
    415       6.2759      0.00000
    416       6.3339      0.00000
    417       6.4048      0.00000
    418       6.4480      0.00000
    419       6.4849      0.00000
    420       6.5038      0.00000
    421       6.5315      0.00000
    422       6.5773      0.00000
    423       6.6376      0.00000
    424       6.6734      0.00000
    425       6.6899      0.00000
    426       6.7257      0.00000
    427       6.7430      0.00000
    428       6.7705      0.00000
    429       6.8085      0.00000
    430       6.8528      0.00000
    431       6.8592      0.00000
    432       6.8815      0.00000
    433       6.8839      0.00000
    434       6.9324      0.00000
    435       6.9507      0.00000
    436       6.9693      0.00000
    437       7.0172      0.00000
    438       7.0520      0.00000
    439       7.0733      0.00000
    440       7.0901      0.00000
    441       7.1176      0.00000
    442       7.1417      0.00000
    443       7.1682      0.00000
    444       7.1794      0.00000
    445       7.2440      0.00000
    446       7.2827      0.00000
    447       7.3286      0.00000
    448       7.3515      0.00000
    449       7.3710      0.00000
    450       7.4255      0.00000
    451       7.4305      0.00000
    452       7.4753      0.00000
    453       7.4976      0.00000
    454       7.5255      0.00000
    455       7.5603      0.00000
    456       7.5712      0.00000
    457       7.6190      0.00000
    458       7.6282      0.00000
    459       7.6465      0.00000
    460       7.6526      0.00000
    461       7.6861      0.00000
    462       7.7248      0.00000
    463       7.7502      0.00000
    464       7.7852      0.00000
    465       7.8118      0.00000
    466       7.8236      0.00000
    467       7.8619      0.00000
    468       7.8782      0.00000
    469       7.9046      0.00000
    470       7.9398      0.00000
    471       7.9529      0.00000
    472       8.0014      0.00000
    473       8.0550      0.00000
    474       8.0589      0.00000
    475       8.0721      0.00000
    476       8.0915      0.00000
    477       8.1090      0.00000
    478       8.1414      0.00000
    479       8.1992      0.00000
    480       8.2259      0.00000
    481       8.2723      0.00000
    482       8.2928      0.00000
    483       8.3178      0.00000
    484       8.3508      0.00000
    485       8.3833      0.00000
    486       8.4285      0.00000
    487       8.4371      0.00000
    488       8.4518      0.00000
    489       8.4919      0.00000
    490       8.5503      0.00000
    491       8.5829      0.00000
    492       8.6035      0.00000
    493       8.6284      0.00000
    494       8.6484      0.00000
    495       8.6727      0.00000
    496       8.6976      0.00000
    497       8.7113      0.00000
    498       8.7574      0.00000
    499       8.7909      0.00000
    500       8.8024      0.00000
    501       8.8385      0.00000
    502       8.8499      0.00000
    503       8.9155      0.00000
    504       8.9438      0.00000
    505       8.9685      0.00000
    506       9.0193      0.00000
    507       9.0332      0.00000
    508       9.0648      0.00000
    509       9.0837      0.00000
    510       9.1333      0.00000
    511       9.1607      0.00000
    512       9.2030      0.00000
    513       9.2278      0.00000
    514       9.2549      0.00000
    515       9.2851      0.00000
    516       9.3423      0.00000
    517       9.3633      0.00000
    518       9.4074      0.00000
    519       9.4150      0.00000
    520       9.4514      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
-79.867  16.272 -16.432  -0.077   0.100  -0.123  -0.067   0.088
 16.272   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.432  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.960  -0.022  -0.024 -64.468  -0.023
  0.100  -0.015   0.026  -0.022 -74.000   0.007  -0.023 -64.512
 -0.123   0.018  -0.025  -0.024   0.007 -73.930  -0.009   0.001
 -0.067   0.009  -0.004 -64.468  -0.023  -0.009 -56.248  -0.024
  0.088  -0.014   0.009  -0.023 -64.512   0.001  -0.024 -56.293
 -0.108   0.016  -0.010  -0.009   0.001 -64.444   0.000  -0.002
 -0.040   0.004  -0.018   8.088   0.033  -0.108   4.588   0.039
  0.061  -0.010  -0.024   0.033   8.158   0.046   0.039   4.670
 -0.069   0.012   0.007  -0.108   0.046   8.116  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.065  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.867  16.272 -16.432  -0.077   0.100  -0.123  -0.067   0.088
 16.272   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.432  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.960  -0.022  -0.024 -64.468  -0.023
  0.100  -0.015   0.026  -0.022 -74.000   0.007  -0.023 -64.513
 -0.123   0.018  -0.025  -0.024   0.007 -73.930  -0.009   0.001
 -0.067   0.009  -0.004 -64.468  -0.023  -0.009 -56.248  -0.024
  0.088  -0.014   0.009  -0.023 -64.513   0.001  -0.024 -56.293
 -0.108   0.016  -0.010  -0.009   0.001 -64.445   0.000  -0.002
 -0.040   0.004  -0.018   8.088   0.033  -0.108   4.587   0.039
  0.061  -0.010  -0.024   0.033   8.158   0.046   0.039   4.669
 -0.069   0.012   0.007  -0.108   0.046   8.116  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.065  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.017   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.083   0.002   0.101  -0.297   0.269  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.035  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.297  -0.001  -0.449   2.543  -0.430   0.482  -0.598   0.462  -0.011   0.017  -0.011  -0.068  -0.142   0.072  -0.063
 -0.002   0.269   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.275   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.598   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.078   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.275   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.035  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.068   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.067   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.067   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.072  -0.034   0.066  -0.078   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0054: real time      0.0054
    FORNL :  cpu time      0.2602: real time      0.2608
    STRESS:  cpu time      2.7501: real time      2.7566
    FORCOR:  cpu time      0.4096: real time      0.4106
    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   963.95588   963.95588   963.95588
  Ewald   -2271.46483  1522.72777 -2499.98116  2400.90309 -2561.77667  1568.95665
  Hartree 20946.40420 24325.88109 20948.09414  2096.96938 -2405.39519  1608.31981
  E(xc)   -4579.91032 -4580.08760 -4578.93355     0.25404    -0.14089     0.22321
  Local  -34023.89294-41193.79727-33827.23357 -4481.20086  4967.30549 -3189.61671
  n-local   433.76504   438.17943   422.76530    -5.51699    10.28914     3.32063
  augment  3757.52500  3756.61937  3761.98731    -3.54541     0.49016     2.85906
  Kinetic 14774.85081 14768.92333 14810.08105    -7.83197   -10.57612     5.75289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.23284     2.40201     0.73538     0.03128     0.19593    -0.18446
  in kB       0.83180     1.62065     0.49617     0.02111     0.13219    -0.12446
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.63
      direct lattice vectors                 reciprocal lattice vectors
    13.745831059  0.007627075  0.056254422     0.072728094  0.042263565 -0.000541167
    -6.871348992 11.824756939  0.030057088    -0.000045023  0.084543344 -0.000461079
     0.062370099  0.079687275 14.605346486    -0.000280029 -0.000336770  0.068471111

  length of vectors
    13.745948284 13.676301293 14.605697041     0.084118235  0.084544613  0.068472512


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.903E+01 0.785E+01 -.679E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.193E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.887E+02 -.729E+02   -.391E+03 -.973E+02 0.608E+02   -.138E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.241E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.793E+02   0.192E+01 0.483E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.325E+01 -.541E+01 0.235E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.867E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.408E+02 -.149E+03   0.549E+00 0.365E+00 -.685E+00
   0.589E+02 -.420E+01 0.293E+03   -.644E+02 0.126E+01 -.296E+03   0.561E+01 0.296E+01 0.305E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.334E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.305E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.857E+00 -.494E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.169E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
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   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.102E+01 -.875E+01 0.114E+01
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 -----------------------------------------------------------------------------------------------
   -.135E+02 -.807E+01 0.531E+02   0.341E-12 0.568E-13 0.604E-13   0.138E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20472      7.04422      0.25175        -0.006771     -0.044799      0.065120
      1.53339      5.23749     11.36112        -0.058514     -0.047796      0.006847
      8.43393      1.25372      6.43831        -0.042044     -0.082769     -0.022993
     -1.53470     10.62790      8.23061         0.031054      0.066983      0.013800
      5.57465      6.36546      2.38200         0.112857      0.020533     -0.216288
     -3.03327      8.01016      8.13645        -0.026371      0.019649     -0.009447
      3.75645      4.09973      3.43078        -0.002280     -0.080192      0.034814
      3.17685      7.85456     11.31364         0.024212      0.015897      0.046664
      9.90334      3.93991      6.61351         0.010198     -0.033112     -0.026504
      3.23084      0.10468     13.11004         0.009462      0.019633     -0.005995
     12.20480      2.80453     13.10629         0.007250      0.030685     -0.015232
      5.31232      9.28793     13.09386         0.052231      0.020303      0.017033
      8.36616      9.19309      1.67336         0.001182     -0.027266     -0.035937
      1.55939      2.76126      1.52984         0.026461      0.033718      0.001061
     10.61288      0.02633      1.63797         0.006463     -0.014586     -0.026457
     -1.53082      5.28203      8.17827         0.006566      0.001003      0.013868
      3.12220      7.83562      8.23766         0.025012      0.039454      0.014645
      9.94021      3.93851      3.41510         0.024942      0.002763      0.060863
      5.26238      1.34769      3.46502         0.021538      0.007093      0.010304
      1.60402     10.62076     11.29029         0.000415     -0.024835      0.008745
     -3.00811      8.05991     11.33201        -0.026959      0.016985     -0.022805
      8.44985      6.61579      6.54095        -0.015673      0.000517     -0.004474
      3.73735      4.06091      6.46210        -0.012589     -0.028564     -0.002189
     -1.51899      2.70994      1.64371        -0.004913      0.067347     -0.036845
     -1.48300     10.72451     11.38313        -0.042366      0.096250     -0.001443
     -1.48461      5.33732     11.41568         0.031310      0.012130      0.074606
      5.36889      1.30316      6.53971         0.104687     -0.121659      0.085852
      5.33699      9.26960      1.72218         0.047244     -0.172885     -0.206577
      5.30301      6.74234      6.37622         0.081241      0.015146     -0.017836
      3.14846      0.05240      1.50854         0.049496      0.055178     -0.071902
      1.51419      5.14648      8.23061        -0.162711     -0.094071      0.047879
      1.53168     10.61481      8.18838        -0.159233      0.238405     -0.005871
      8.33497      1.22725      3.31824        -0.030838      0.006508      0.055852
      8.42000      9.18077     13.10944        -0.043643      0.024139     -0.094526
      8.41880      6.59164      3.43055         0.018698     -0.093437      0.043626
     10.64544      0.13308     13.05865         0.020399     -0.001987     -0.043721
      1.51586      2.75188     12.97728        -0.096725      0.011309     -0.110704
     11.74896      1.28673      1.99127         0.013323     -0.009154      0.008469
     -1.93546      9.35756     11.84472        -0.013702     -0.036451      0.026855
      0.01067      5.49301     11.89109        -0.042511      0.017000      0.008757
     -1.86947      6.93544      7.89054         0.027317      0.009938     -0.027626
      1.94098      6.57517      7.93712         0.028894      0.071087     -0.034213
      6.87516      1.54008      6.86925        -0.104230      0.015528     -0.006340
      4.85908     10.93851     12.74966        -0.036678      0.087844     -0.014079
      6.76059      9.74423      2.04455        -0.023460     -0.014689      0.008198
     -4.74453     10.57966     13.07270        -0.010540     -0.040469      0.008941
      8.79415      2.63843      3.04621        -0.001753      0.003056     -0.023413
      4.92432      5.31456      6.80613        -0.007726     -0.012653      0.021269
      4.95030      3.00712      3.43289        -0.031936      0.061123      0.003365
      2.02026      8.98177     11.37031         0.008008     -0.024355     -0.004310
      0.03286     10.37511      7.83141         0.128631     -0.024628     -0.000726
      8.69296      4.95562      6.89694        -0.037998     -0.013661      0.018295
      0.09069      2.45039     12.52431         0.092405      0.013078      0.026777
      1.99017      1.04321      1.58051         0.007577     -0.039657      0.005950
      6.87540      6.37773      3.43702         0.008475      0.012088      0.015324
     11.34586      3.72648      2.41346         0.035580     -0.028584     -0.017979
     -2.37212     11.81119     11.96335         0.055333     -0.038270     -0.046883
     -2.09563      4.19900     12.20899        -0.036733      0.006117      0.000813
     11.15940      4.14559      7.56560         0.009619      0.001247      0.020475
      4.36818      7.77907      7.01238        -0.049114      0.034299      0.015565
      4.88857      0.24327      7.56727        -0.009579      0.083180     -0.058039
      4.35412      8.12419     12.35164        -0.107650     -0.080382     -0.097639
      5.03309      7.95791      2.47729         0.001487      0.087479     -0.026117
      4.19688      0.32312      2.56875        -0.036846     -0.025086     -0.020871
     -4.37187      7.75584      7.32913         0.006540      0.003337      0.000753
      2.09086      3.88264     12.07383         0.010868     -0.065146      0.042188
      2.65385      3.76215      2.32388         0.002542      0.001754      0.002483
      2.51464     11.69857     12.28095         0.013008      0.014919      0.009625
      8.79073      7.79203      2.56338         0.018589      0.084863     -0.058098
      2.02879     11.67965      7.18151        -0.000160     -0.092823      0.054303
      2.50602      4.13368      7.69573         0.012543     -0.020267      0.001194
     -4.47372      8.20137     12.27473         0.007202      0.003601     -0.005218
      9.18128      0.20198      2.59895         0.005725     -0.031522     -0.007828
     -0.08126      2.85767      2.11415        -0.047557     -0.007412      0.004233
     -0.04576     10.96932     11.75598        -0.005832      0.003232      0.010333
     -2.18841      6.61273     11.81268         0.010582      0.010499      0.017761
      0.12615      4.88367      7.70890         0.108157      0.018599      0.021151
      2.28560      9.35604      7.92765         0.111483     -0.210159     -0.035066
      4.60549      2.55768      6.80687        -0.053076      0.091094      0.017525
      6.99870      9.18785     12.59209         0.079174      0.012271      0.007121
      4.35495     10.31193      2.20855        -0.054208      0.064089      0.025446
      2.38771      1.54891     12.70886        -0.011181     -0.013976     -0.003434
      9.10420      5.36828      2.84682        -0.039697      0.046095     -0.011939
      6.74479      7.06033      6.73000        -0.062631     -0.009508     -0.019423
      6.89106      1.01266      2.93847         0.006518     -0.019601     -0.015624
     -2.42801      9.48884      7.64309        -0.079303     -0.093086     -0.050962
      2.46566      6.43524     11.75523         0.079910      0.105738      0.021292
      4.41559      5.56091      3.11311        -0.049985     -0.020786      0.040825
     11.14682      1.51882     12.68545        -0.037492     -0.048372     -0.008081
     -4.25253     10.46177      1.76594        -0.010457     -0.042538      0.003438
      9.34445      2.40762      6.95037         0.076591      0.094405      0.039089
     -1.60783      2.97912      0.14100        -0.001617     -0.000190      0.107315
     -1.62290     10.84022      9.83164        -0.006184     -0.006185      0.071282
     -1.49448      5.04828      9.94552        -0.009941      0.006804     -0.117047
      3.72975      7.70411      9.81386        -0.013176     -0.005052     -0.030816
      5.22677      0.74548      5.14674        -0.015565     -0.017341     -0.036790
      5.19126      9.04003      0.22406         0.023235      0.028379      0.284958
      3.80729      0.11271      0.11844        -0.019168      0.009726      0.094635
     10.31614      3.92661      5.06171        -0.006528     -0.007114     -0.043331
      5.98567      5.91071      0.92442         0.015651      0.044379      0.115721
     -3.34548      8.20147      9.69792         0.012223     -0.004304      0.021794
      1.49817      4.92060      9.78072         0.009039      0.007508     -0.134815
      3.09881      4.16716      4.89999         0.018479      0.007009     -0.004642
      3.42857     11.89410     14.57930        -0.010330     -0.002724      0.051942
      8.39639      8.64718     14.58820         0.043798     -0.005591      0.133605
      8.48329      0.92132      4.85453         0.005934     -0.003506     -0.066046
      1.65525     11.16044      9.59009         0.003493     -0.017317     -0.049649
      1.56991      3.22537     14.40853         0.004355      0.018469      0.055984
      8.84121      6.87888      4.84264         0.000971     -0.000949      0.008161
 -----------------------------------------------------------------------------------
    total drift:                                0.272391      0.377368      0.114762


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07200477 eV

  energy  without entropy=    -1008.07200477  energy(sigma->0) =    -1008.07200477
 
 d Force = 0.9517438E-03[ 0.953E-03, 0.951E-03]  d Energy = 0.9669704E-03-0.152E-04
 d Force = 0.1994037E-01[ 0.194E-01, 0.205E-01]  d Ewald  =-0.4564127E-03 0.204E-01


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


    POTLOK:  cpu time      2.2707: real time      2.2761


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


 stress matrix after NEB project (eV)
      1.23284      0.03318     -0.18446
      0.03128      2.40201      0.19385
     -0.18557      0.19593      0.73538
  FORCES: max atom, RMS     0.287309    0.094624
  FORCE total and by dimension    0.987908    0.284958
  Stress total and by dimension    2.824327    2.402009


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


    WAVPRE:  cpu time      0.0189: real time      0.0191
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0023

 real space projection operators:
  total allocation   :      45326.41 KBytes
  max/ min on nodes  :       1566.41        980.75

    ORTHCH:  cpu time      0.1725: real time      0.1729
    POTLOK:  cpu time      2.3600: real time      2.3670
    EDDIAG:  cpu time      0.4978: real time      0.4993
     LOOP+:  cpu time     53.5152: real time     53.6489


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      3.0387: real time      3.0474
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0463: real time      3.0550

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.4397980E-03  (-0.4085171E-03)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2097968 magnetization      -0.0143906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.40084534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43743952
  PAW double counting   =     84492.25005988   -91927.14476085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.02666776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07244181 eV

  energy without entropy =    -1008.07244181  energy(sigma->0) =    -1008.07244181


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




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


    TRIAL :  cpu time      2.6152: real time      2.6223
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6165: real time      2.6237

 eigenvalue-minimisations  :  2690
 total energy-change (2. order) :-0.2229620E-04  (-0.2229747E-04)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2097968 magnetization      -0.0143906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.40084534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43743952
  PAW double counting   =     84492.25005988   -91927.14476085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.02669005
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07246411 eV

  energy without entropy =    -1008.07246411  energy(sigma->0) =    -1008.07246411


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




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


    TRIAL :  cpu time      1.8969: real time      1.9023
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8979: real time      1.9037

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.1002743E-05  (-0.1002201E-05)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2097968 magnetization      -0.0143906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.40084534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43743952
  PAW double counting   =     84492.25005988   -91927.14476085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.02669106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07246511 eV

  energy without entropy =    -1008.07246511  energy(sigma->0) =    -1008.07246511


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      1.8219: real time      1.8272
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8229: real time      1.8285

 eigenvalue-minimisations  :  1350
 total energy-change (2. order) :-0.2152083E-06  (-0.2139573E-06)
 number of electron     771.0000064 magnetization      -1.0000001
 augmentation part      164.2097968 magnetization      -0.0143906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.40084534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43743952
  PAW double counting   =     84492.25005988   -91927.14476085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.02669127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07246533 eV

  energy without entropy =    -1008.07246533  energy(sigma->0) =    -1008.07246533


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6295: real time      1.6341
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1508: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      1.7817: real time      1.7869

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1162261E-06  (-0.1163165E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2091345 magnetization      -0.0143783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.40084534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43743952
  PAW double counting   =     84492.25005988   -91927.14476085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.02669139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07246544 eV

  energy without entropy =    -1008.07246544  energy(sigma->0) =    -1008.07246544


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4425: real time      0.4436
    SETDIJ:  cpu time      1.7720: real time      1.7769
    TRIAL :  cpu time      1.8383: real time      1.8437
    CORREC:  cpu time      3.1476: real time      3.1566
    EDDIAG:  cpu time      0.5181: real time      0.5196
    CHARGE:  cpu time      0.1753: real time      0.1759
    --------------------------------------------
      LOOP:  cpu time      7.8951: real time      7.9177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5621550E-05  (-0.4618557E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097642 magnetization      -0.0143786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.91528576
  Ewald energy   TEWEN  =     -3248.37979462
  -Hartree energ DENC   =    -66219.17039320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41061768
  PAW double counting   =     84493.41321572   -91928.36635890
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.17187385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07245982 eV

  energy without entropy =    -1008.07245982  energy(sigma->0) =    -1008.07245982


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


  average scaling for gradient   0.9274


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.5970       2 -53.8344       3 -54.1375       4 -54.1968       5 -52.6752
       6 -51.6963       7 -51.7708       8 -52.0443       9 -51.6402      10-106.2497
      11-105.8498      12-105.5161      13-106.3023      14-105.4505      15-106.0131
      16-104.7821      17-105.6663      18-105.3086      19-105.6057      20-105.7276
      21-105.4992      22-104.6396      23-105.5470      24 -84.9091      25 -85.6243
      26 -85.2752      27 -86.0126      28 -85.3081      29 -84.3911      30 -85.1484
      31 -85.2208      32 -86.0691      33 -85.4403      34 -85.5535      35 -84.9966
      36 -85.0349      37 -85.4797      38-125.3163      39-125.6481      40-126.2790
      41-123.5356      42-125.4208      43-126.7743      44-125.2448      45-125.5811
      46-125.9302      47-125.4408      48-125.3912      49-123.8340      50-124.0758
      51-126.8395      52-123.4166      53-125.6137      54-125.2881      55-125.7276
      56-125.0497      57-125.7528      58-125.3998      59-123.3985      60-125.3316
      61-126.7224      62-123.8804      63-125.8171      64-125.4067      65-123.3723
      66-126.2950      67-123.7190      68-125.2976      69-125.4883      70-126.7226
      71-125.3207      72-125.5959      73-125.5466      74-125.0554      75-125.6162
      76-125.4521      77-125.0451      78-125.9640      79-125.8775      80-125.5525
      81-125.4765      82-125.7327      83-125.1152      84-125.1698      85-125.4611
      86-125.0682      87-125.0939      88-124.5625      89-125.3078      90-125.5737
      91-125.0629      92-125.2916      93-126.7032      94-125.2529      95-123.9046
      96-125.8676      97-125.4842      98-125.4000      99-123.6102     100-123.6035
     101-123.7731     102-126.2911     103-123.6726     104-125.4381     105-126.5164
     106-126.5345     107-125.9426     108-125.4960     109-124.8846
 
 
 
 E-fermi :  -0.4718     XC(G=0):  -6.4742     alpha+bet : -5.9219

 Fermi energy:        -0.4718322717

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1432      1.00000
      2    -140.0833      1.00000
      3    -139.7823      1.00000
      4    -138.6159      1.00000
      5    -137.9836      1.00000
      6    -137.7075      1.00000
      7    -137.6295      1.00000
      8    -137.5766      1.00000
      9    -114.9513      1.00000
     10    -107.1267      1.00000
     11    -107.0752      1.00000
     12    -106.8378      1.00000
     13    -106.6754      1.00000
     14    -106.5510      1.00000
     15    -106.4909      1.00000
     16    -106.4298      1.00000
     17    -106.3717      1.00000
     18    -106.3391      1.00000
     19    -106.3227      1.00000
     20    -106.2738      1.00000
     21    -106.1324      1.00000
     22    -105.6068      1.00000
     23    -105.4614      1.00000
     24     -94.3938      1.00000
     25     -94.3775      1.00000
     26     -94.3344      1.00000
     27     -94.3145      1.00000
     28     -94.3095      1.00000
     29     -94.2536      1.00000
     30     -94.0225      1.00000
     31     -94.0092      1.00000
     32     -93.9620      1.00000
     33     -92.8755      1.00000
     34     -92.8409      1.00000
     35     -92.7745      1.00000
     36     -92.2279      1.00000
     37     -92.1908      1.00000
     38     -92.1737      1.00000
     39     -91.9417      1.00000
     40     -91.9207      1.00000
     41     -91.9078      1.00000
     42     -91.8873      1.00000
     43     -91.8363      1.00000
     44     -91.8309      1.00000
     45     -91.8133      1.00000
     46     -91.7732      1.00000
     47     -91.7614      1.00000
     48     -70.9607      1.00000
     49     -70.8674      1.00000
     50     -70.7298      1.00000
     51     -66.8834      1.00000
     52     -66.8506      1.00000
     53     -66.8333      1.00000
     54     -66.8178      1.00000
     55     -66.8050      1.00000
     56     -66.7887      1.00000
     57     -66.5799      1.00000
     58     -66.5621      1.00000
     59     -66.5586      1.00000
     60     -66.4182      1.00000
     61     -66.4021      1.00000
     62     -66.3897      1.00000
     63     -66.3102      1.00000
     64     -66.2826      1.00000
     65     -66.2461      1.00000
     66     -66.2443      1.00000
     67     -66.2293      1.00000
     68     -66.1860      1.00000
     69     -66.1817      1.00000
     70     -66.1619      1.00000
     71     -66.1270      1.00000
     72     -66.1257      1.00000
     73     -66.1113      1.00000
     74     -66.0960      1.00000
     75     -66.0812      1.00000
     76     -66.0752      1.00000
     77     -66.0600      1.00000
     78     -66.0558      1.00000
     79     -66.0358      1.00000
     80     -66.0265      1.00000
     81     -66.0211      1.00000
     82     -66.0118      1.00000
     83     -65.9601      1.00000
     84     -65.8901      1.00000
     85     -65.8624      1.00000
     86     -65.8306      1.00000
     87     -65.3794      1.00000
     88     -65.3322      1.00000
     89     -65.2918      1.00000
     90     -65.2306      1.00000
     91     -65.1929      1.00000
     92     -65.1466      1.00000
     93     -25.6189      1.00000
     94     -25.3029      1.00000
     95     -25.0412      1.00000
     96     -24.9850      1.00000
     97     -24.8896      1.00000
     98     -24.8291      1.00000
     99     -24.6911      1.00000
    100     -24.6504      1.00000
    101     -24.5481      1.00000
    102     -24.3982      1.00000
    103     -24.3530      1.00000
    104     -24.3317      1.00000
    105     -24.1603      1.00000
    106     -23.8723      1.00000
    107     -23.4681      1.00000
    108     -23.3198      1.00000
    109     -23.2447      1.00000
    110     -23.1699      1.00000
    111     -22.9448      1.00000
    112     -22.9055      1.00000
    113     -22.7880      1.00000
    114     -22.7737      1.00000
    115     -22.6683      1.00000
    116     -22.6510      1.00000
    117     -22.6167      1.00000
    118     -22.5864      1.00000
    119     -22.5004      1.00000
    120     -22.4784      1.00000
    121     -22.3645      1.00000
    122     -22.3313      1.00000
    123     -22.3165      1.00000
    124     -22.2818      1.00000
    125     -22.2350      1.00000
    126     -22.2184      1.00000
    127     -22.1695      1.00000
    128     -22.1469      1.00000
    129     -22.1363      1.00000
    130     -22.0605      1.00000
    131     -22.0465      1.00000
    132     -22.0319      1.00000
    133     -22.0214      1.00000
    134     -22.0037      1.00000
    135     -21.9831      1.00000
    136     -21.9689      1.00000
    137     -21.9555      1.00000
    138     -21.9408      1.00000
    139     -21.9207      1.00000
    140     -21.8896      1.00000
    141     -21.8607      1.00000
    142     -21.8529      1.00000
    143     -21.8096      1.00000
    144     -21.7971      1.00000
    145     -21.7528      1.00000
    146     -21.7232      1.00000
    147     -21.6789      1.00000
    148     -21.6423      1.00000
    149     -21.6368      1.00000
    150     -21.5461      1.00000
    151     -21.5209      1.00000
    152     -20.8179      1.00000
    153     -20.5514      1.00000
    154     -20.5414      1.00000
    155     -20.3989      1.00000
    156     -20.1164      1.00000
    157     -20.0796      1.00000
    158     -19.8953      1.00000
    159     -19.8583      1.00000
    160     -19.8198      1.00000
    161     -19.8030      1.00000
    162     -19.7063      1.00000
    163     -19.6558      1.00000
    164     -19.4916      1.00000
    165     -14.0722      1.00000
    166     -13.2952      1.00000
    167     -13.2124      1.00000
    168     -12.9742      1.00000
    169     -12.6830      1.00000
    170     -12.4120      1.00000
    171     -12.2327      1.00000
    172     -12.1703      1.00000
    173     -12.0775      1.00000
    174     -11.8624      1.00000
    175     -11.8037      1.00000
    176     -11.6897      1.00000
    177     -11.6538      1.00000
    178     -11.4146      1.00000
    179     -11.1466      1.00000
    180     -10.7974      1.00000
    181     -10.7607      1.00000
    182     -10.7188      1.00000
    183     -10.5868      1.00000
    184     -10.4449      1.00000
    185     -10.3493      1.00000
    186     -10.2454      1.00000
    187     -10.1861      1.00000
    188     -10.0866      1.00000
    189     -10.0546      1.00000
    190      -9.9545      1.00000
    191      -9.8797      1.00000
    192      -9.7929      1.00000
    193      -9.7604      1.00000
    194      -9.6490      1.00000
    195      -9.6041      1.00000
    196      -9.4637      1.00000
    197      -9.4180      1.00000
    198      -9.3777      1.00000
    199      -9.3185      1.00000
    200      -9.2899      1.00000
    201      -9.2480      1.00000
    202      -9.2103      1.00000
    203      -9.1509      1.00000
    204      -9.0881      1.00000
    205      -9.0291      1.00000
    206      -8.9996      1.00000
    207      -8.9748      1.00000
    208      -8.9163      1.00000
    209      -8.8760      1.00000
    210      -8.8584      1.00000
    211      -8.8283      1.00000
    212      -8.7998      1.00000
    213      -8.7359      1.00000
    214      -8.6931      1.00000
    215      -8.6392      1.00000
    216      -8.6020      1.00000
    217      -8.4927      1.00000
    218      -8.4869      1.00000
    219      -8.4368      1.00000
    220      -8.4092      1.00000
    221      -8.3193      1.00000
    222      -8.2302      1.00000
    223      -8.1483      1.00000
    224      -7.8829      1.00000
    225      -7.6776      1.00000
    226      -7.5326      1.00000
    227      -7.4775      1.00000
    228      -7.4532      1.00000
    229      -7.4305      1.00000
    230      -7.3033      1.00000
    231      -7.2839      1.00000
    232      -7.1867      1.00000
    233      -7.1405      1.00000
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    236      -6.9190      1.00000
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    240      -6.7372      1.00000
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    242      -6.6816      1.00000
    243      -6.6390      1.00000
    244      -6.5842      1.00000
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    246      -6.5607      1.00000
    247      -6.5231      1.00000
    248      -6.4879      1.00000
    249      -6.4797      1.00000
    250      -6.4689      1.00000
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    386       1.3205      0.00000
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    389       4.1489      0.00000
    390       4.2465      0.00000
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    392       4.6606      0.00000
    393       4.7318      0.00000
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    395       4.9505      0.00000
    396       5.0848      0.00000
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    411       6.1676      0.00000
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    413       6.2729      0.00000
    414       6.2802      0.00000
    415       6.2958      0.00000
    416       6.3956      0.00000
    417       6.4500      0.00000
    418       6.4672      0.00000
    419       6.5022      0.00000
    420       6.5470      0.00000
    421       6.6239      0.00000
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    450       7.4374      0.00000
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    452       7.4837      0.00000
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    477       8.1136      0.00000
    478       8.1495      0.00000
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    480       8.2463      0.00000
    481       8.2860      0.00000
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    511       9.1843      0.00000
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    518       9.4164      0.00000
    519       9.4350      0.00000
    520       9.4650      0.00000
 Fermi energy:        -0.4718322717

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1433      1.00000
      2    -140.0833      1.00000
      3    -139.7824      1.00000
      4    -138.6159      1.00000
      5    -137.9837      1.00000
      6    -137.7075      1.00000
      7    -137.6295      1.00000
      8    -137.5766      1.00000
      9    -114.9516      1.00000
     10    -107.1267      1.00000
     11    -107.0752      1.00000
     12    -106.8378      1.00000
     13    -106.6754      1.00000
     14    -106.5510      1.00000
     15    -106.4923      1.00000
     16    -106.4298      1.00000
     17    -106.3719      1.00000
     18    -106.3391      1.00000
     19    -106.3227      1.00000
     20    -106.2738      1.00000
     21    -106.1324      1.00000
     22    -105.6068      1.00000
     23    -105.4615      1.00000
     24     -94.3938      1.00000
     25     -94.3775      1.00000
     26     -94.3344      1.00000
     27     -94.3145      1.00000
     28     -94.3095      1.00000
     29     -94.2536      1.00000
     30     -94.0225      1.00000
     31     -94.0092      1.00000
     32     -93.9619      1.00000
     33     -92.8755      1.00000
     34     -92.8409      1.00000
     35     -92.7744      1.00000
     36     -92.2280      1.00000
     37     -92.1910      1.00000
     38     -92.1740      1.00000
     39     -91.9416      1.00000
     40     -91.9207      1.00000
     41     -91.9077      1.00000
     42     -91.8873      1.00000
     43     -91.8363      1.00000
     44     -91.8310      1.00000
     45     -91.8134      1.00000
     46     -91.7732      1.00000
     47     -91.7614      1.00000
     48     -70.9611      1.00000
     49     -70.8677      1.00000
     50     -70.7300      1.00000
     51     -66.8834      1.00000
     52     -66.8506      1.00000
     53     -66.8333      1.00000
     54     -66.8178      1.00000
     55     -66.8050      1.00000
     56     -66.7887      1.00000
     57     -66.5799      1.00000
     58     -66.5621      1.00000
     59     -66.5586      1.00000
     60     -66.4182      1.00000
     61     -66.4021      1.00000
     62     -66.3897      1.00000
     63     -66.3102      1.00000
     64     -66.2826      1.00000
     65     -66.2464      1.00000
     66     -66.2461      1.00000
     67     -66.2330      1.00000
     68     -66.1860      1.00000
     69     -66.1831      1.00000
     70     -66.1619      1.00000
     71     -66.1269      1.00000
     72     -66.1257      1.00000
     73     -66.1114      1.00000
     74     -66.0960      1.00000
     75     -66.0812      1.00000
     76     -66.0752      1.00000
     77     -66.0607      1.00000
     78     -66.0558      1.00000
     79     -66.0358      1.00000
     80     -66.0265      1.00000
     81     -66.0211      1.00000
     82     -66.0118      1.00000
     83     -65.9601      1.00000
     84     -65.8901      1.00000
     85     -65.8624      1.00000
     86     -65.8306      1.00000
     87     -65.3794      1.00000
     88     -65.3322      1.00000
     89     -65.2918      1.00000
     90     -65.2315      1.00000
     91     -65.1926      1.00000
     92     -65.1467      1.00000
     93     -25.6191      1.00000
     94     -25.3031      1.00000
     95     -25.0412      1.00000
     96     -24.9851      1.00000
     97     -24.8896      1.00000
     98     -24.8291      1.00000
     99     -24.6912      1.00000
    100     -24.6509      1.00000
    101     -24.5486      1.00000
    102     -24.3983      1.00000
    103     -24.3549      1.00000
    104     -24.3325      1.00000
    105     -24.1603      1.00000
    106     -23.8723      1.00000
    107     -23.6761      1.00000
    108     -23.3245      1.00000
    109     -23.2447      1.00000
    110     -23.1707      1.00000
    111     -22.9452      1.00000
    112     -22.9063      1.00000
    113     -22.7883      1.00000
    114     -22.7744      1.00000
    115     -22.6700      1.00000
    116     -22.6526      1.00000
    117     -22.6170      1.00000
    118     -22.5884      1.00000
    119     -22.5008      1.00000
    120     -22.4785      1.00000
    121     -22.3646      1.00000
    122     -22.3314      1.00000
    123     -22.3166      1.00000
    124     -22.2824      1.00000
    125     -22.2351      1.00000
    126     -22.2187      1.00000
    127     -22.1711      1.00000
    128     -22.1471      1.00000
    129     -22.1386      1.00000
    130     -22.0637      1.00000
    131     -22.0465      1.00000
    132     -22.0358      1.00000
    133     -22.0322      1.00000
    134     -22.0037      1.00000
    135     -21.9881      1.00000
    136     -21.9705      1.00000
    137     -21.9590      1.00000
    138     -21.9414      1.00000
    139     -21.9212      1.00000
    140     -21.8900      1.00000
    141     -21.8753      1.00000
    142     -21.8530      1.00000
    143     -21.8384      1.00000
    144     -21.8177      1.00000
    145     -21.8091      1.00000
    146     -21.7770      1.00000
    147     -21.7527      1.00000
    148     -21.6933      1.00000
    149     -21.6584      1.00000
    150     -21.6068      1.00000
    151     -21.5569      1.00000
    152     -20.8195      1.00000
    153     -20.5544      1.00000
    154     -20.5426      1.00000
    155     -20.3993      1.00000
    156     -20.1168      1.00000
    157     -20.0832      1.00000
    158     -19.8955      1.00000
    159     -19.8578      1.00000
    160     -19.8202      1.00000
    161     -19.8041      1.00000
    162     -19.7089      1.00000
    163     -19.6562      1.00000
    164     -19.4929      1.00000
    165     -14.0728      1.00000
    166     -13.2954      1.00000
    167     -13.2126      1.00000
    168     -12.9749      1.00000
    169     -12.6846      1.00000
    170     -12.4143      1.00000
    171     -12.2331      1.00000
    172     -12.1703      1.00000
    173     -12.0801      1.00000
    174     -11.8635      1.00000
    175     -11.8065      1.00000
    176     -11.6925      1.00000
    177     -11.6577      1.00000
    178     -11.4285      1.00000
    179     -11.4148      1.00000
    180     -10.8198      1.00000
    181     -10.7643      1.00000
    182     -10.7190      1.00000
    183     -10.5949      1.00000
    184     -10.4521      1.00000
    185     -10.3506      1.00000
    186     -10.2464      1.00000
    187     -10.2030      1.00000
    188     -10.1007      1.00000
    189     -10.0617      1.00000
    190      -9.9578      1.00000
    191      -9.8817      1.00000
    192      -9.7937      1.00000
    193      -9.7619      1.00000
    194      -9.6495      1.00000
    195      -9.6048      1.00000
    196      -9.4649      1.00000
    197      -9.4212      1.00000
    198      -9.3790      1.00000
    199      -9.3203      1.00000
    200      -9.3015      1.00000
    201      -9.2503      1.00000
    202      -9.2112      1.00000
    203      -9.1525      1.00000
    204      -9.0896      1.00000
    205      -9.0308      1.00000
    206      -9.0015      1.00000
    207      -8.9755      1.00000
    208      -8.9265      1.00000
    209      -8.8806      1.00000
    210      -8.8588      1.00000
    211      -8.8329      1.00000
    212      -8.8103      1.00000
    213      -8.7394      1.00000
    214      -8.7114      1.00000
    215      -8.6429      1.00000
    216      -8.6169      1.00000
    217      -8.6020      1.00000
    218      -8.4932      1.00000
    219      -8.4452      1.00000
    220      -8.4096      1.00000
    221      -8.3202      1.00000
    222      -8.2703      1.00000
    223      -8.2305      1.00000
    224      -7.8993      1.00000
    225      -7.6805      1.00000
    226      -7.5355      1.00000
    227      -7.4839      1.00000
    228      -7.4548      1.00000
    229      -7.4351      1.00000
    230      -7.3442      1.00000
    231      -7.2917      1.00000
    232      -7.2060      1.00000
    233      -7.1803      1.00000
    234      -7.1036      1.00000
    235      -7.0805      1.00000
    236      -7.0226      1.00000
    237      -6.9009      1.00000
    238      -6.8806      1.00000
    239      -6.8656      1.00000
    240      -6.7404      1.00000
    241      -6.7206      1.00000
    242      -6.6991      1.00000
    243      -6.6592      1.00000
    244      -6.6155      1.00000
    245      -6.5873      1.00000
    246      -6.5619      1.00000
    247      -6.5261      1.00000
    248      -6.4950      1.00000
    249      -6.4894      1.00000
    250      -6.4757      1.00000
    251      -6.4543      1.00000
    252      -6.4138      1.00000
    253      -6.3828      1.00000
    254      -6.3805      1.00000
    255      -6.3524      1.00000
    256      -6.3388      1.00000
    257      -6.3047      1.00000
    258      -6.2565      1.00000
    259      -6.2211      1.00000
    260      -6.1613      1.00000
    261      -6.1196      1.00000
    262      -6.0946      1.00000
    263      -6.0861      1.00000
    264      -6.0586      1.00000
    265      -6.0073      1.00000
    266      -5.9698      1.00000
    267      -5.9406      1.00000
    268      -5.9176      1.00000
    269      -5.8954      1.00000
    270      -5.8938      1.00000
    271      -5.8418      1.00000
    272      -5.8170      1.00000
    273      -5.7879      1.00000
    274      -5.7492      1.00000
    275      -5.7081      1.00000
    276      -5.6919      1.00000
    277      -5.6579      1.00000
    278      -5.5759      1.00000
    279      -5.5511      1.00000
    280      -5.5143      1.00000
    281      -5.4925      1.00000
    282      -5.4812      1.00000
    283      -5.4578      1.00000
    284      -5.4324      1.00000
    285      -5.4159      1.00000
    286      -5.4034      1.00000
    287      -5.3804      1.00000
    288      -5.3460      1.00000
    289      -5.3039      1.00000
    290      -5.2882      1.00000
    291      -5.2676      1.00000
    292      -5.2392      1.00000
    293      -5.2129      1.00000
    294      -5.1990      1.00000
    295      -5.1828      1.00000
    296      -5.1651      1.00000
    297      -5.1397      1.00000
    298      -5.1262      1.00000
    299      -5.1180      1.00000
    300      -5.1008      1.00000
    301      -5.0729      1.00000
    302      -5.0455      1.00000
    303      -4.9977      1.00000
    304      -4.9794      1.00000
    305      -4.9546      1.00000
    306      -4.9154      1.00000
    307      -4.8661      1.00000
    308      -4.7775      1.00000
    309      -4.7657      1.00000
    310      -4.7309      1.00000
    311      -4.6710      1.00000
    312      -4.6503      1.00000
    313      -4.6419      1.00000
    314      -4.6012      1.00000
    315      -4.5584      1.00000
    316      -4.5318      1.00000
    317      -4.4923      1.00000
    318      -4.4737      1.00000
    319      -4.4428      1.00000
    320      -4.4248      1.00000
    321      -4.3872      1.00000
    322      -4.3376      1.00000
    323      -4.3297      1.00000
    324      -4.3101      1.00000
    325      -4.3020      1.00000
    326      -4.2667      1.00000
    327      -4.2320      1.00000
    328      -4.2161      1.00000
    329      -4.1935      1.00000
    330      -4.1734      1.00000
    331      -4.1573      1.00000
    332      -4.1339      1.00000
    333      -4.1219      1.00000
    334      -4.0939      1.00000
    335      -4.0719      1.00000
    336      -4.0300      1.00000
    337      -4.0216      1.00000
    338      -3.9828      1.00000
    339      -3.9711      1.00000
    340      -3.9436      1.00000
    341      -3.9310      1.00000
    342      -3.9085      1.00000
    343      -3.9027      1.00000
    344      -3.8778      1.00000
    345      -3.8525      1.00000
    346      -3.8410      1.00000
    347      -3.8315      1.00000
    348      -3.8202      1.00000
    349      -3.7694      1.00000
    350      -3.7556      1.00000
    351      -3.7243      1.00000
    352      -3.6884      1.00000
    353      -3.6509      1.00000
    354      -3.6148      1.00000
    355      -3.6020      1.00000
    356      -3.5650      1.00000
    357      -3.5281      1.00000
    358      -3.5041      1.00000
    359      -3.4896      1.00000
    360      -3.4547      1.00000
    361      -3.4364      1.00000
    362      -3.4010      1.00000
    363      -3.3488      1.00000
    364      -3.3154      1.00000
    365      -3.3009      1.00000
    366      -3.2919      1.00000
    367      -3.2191      1.00000
    368      -3.0926      1.00000
    369      -2.9477      1.00000
    370      -2.8731      1.00000
    371      -2.8551      1.00000
    372      -2.7197      1.00000
    373      -2.6921      1.00000
    374      -2.6822      1.00000
    375      -2.6686      1.00000
    376      -2.5788      1.00000
    377      -2.5072      1.00000
    378      -2.4932      1.00000
    379      -2.1800      1.00000
    380      -2.0671      1.00000
    381      -1.4179      1.00000
    382      -1.3433      1.00000
    383      -1.3322      1.00000
    384      -1.0427      1.00000
    385      -0.8196      1.00000
    386      -0.7620      1.00000
    387       3.1767      0.00000
    388       3.7924      0.00000
    389       4.1436      0.00000
    390       4.2385      0.00000
    391       4.5676      0.00000
    392       4.6530      0.00000
    393       4.7177      0.00000
    394       4.8118      0.00000
    395       4.9417      0.00000
    396       5.0640      0.00000
    397       5.2263      0.00000
    398       5.2390      0.00000
    399       5.3721      0.00000
    400       5.3947      0.00000
    401       5.4468      0.00000
    402       5.5303      0.00000
    403       5.5497      0.00000
    404       5.6141      0.00000
    405       5.6414      0.00000
    406       5.6605      0.00000
    407       5.7557      0.00000
    408       5.8595      0.00000
    409       6.0273      0.00000
    410       6.0582      0.00000
    411       6.1020      0.00000
    412       6.1590      0.00000
    413       6.1820      0.00000
    414       6.2569      0.00000
    415       6.2757      0.00000
    416       6.3340      0.00000
    417       6.4045      0.00000
    418       6.4477      0.00000
    419       6.4846      0.00000
    420       6.5036      0.00000
    421       6.5313      0.00000
    422       6.5771      0.00000
    423       6.6373      0.00000
    424       6.6731      0.00000
    425       6.6896      0.00000
    426       6.7254      0.00000
    427       6.7427      0.00000
    428       6.7704      0.00000
    429       6.8081      0.00000
    430       6.8526      0.00000
    431       6.8590      0.00000
    432       6.8812      0.00000
    433       6.8836      0.00000
    434       6.9322      0.00000
    435       6.9508      0.00000
    436       6.9692      0.00000
    437       7.0170      0.00000
    438       7.0517      0.00000
    439       7.0731      0.00000
    440       7.0899      0.00000
    441       7.1174      0.00000
    442       7.1413      0.00000
    443       7.1679      0.00000
    444       7.1790      0.00000
    445       7.2438      0.00000
    446       7.2824      0.00000
    447       7.3283      0.00000
    448       7.3513      0.00000
    449       7.3708      0.00000
    450       7.4253      0.00000
    451       7.4303      0.00000
    452       7.4750      0.00000
    453       7.4975      0.00000
    454       7.5252      0.00000
    455       7.5602      0.00000
    456       7.5708      0.00000
    457       7.6187      0.00000
    458       7.6279      0.00000
    459       7.6463      0.00000
    460       7.6522      0.00000
    461       7.6858      0.00000
    462       7.7246      0.00000
    463       7.7498      0.00000
    464       7.7849      0.00000
    465       7.8115      0.00000
    466       7.8234      0.00000
    467       7.8615      0.00000
    468       7.8780      0.00000
    469       7.9042      0.00000
    470       7.9396      0.00000
    471       7.9527      0.00000
    472       8.0011      0.00000
    473       8.0547      0.00000
    474       8.0588      0.00000
    475       8.0719      0.00000
    476       8.0912      0.00000
    477       8.1086      0.00000
    478       8.1410      0.00000
    479       8.1990      0.00000
    480       8.2256      0.00000
    481       8.2720      0.00000
    482       8.2926      0.00000
    483       8.3176      0.00000
    484       8.3506      0.00000
    485       8.3831      0.00000
    486       8.4283      0.00000
    487       8.4368      0.00000
    488       8.4516      0.00000
    489       8.4917      0.00000
    490       8.5501      0.00000
    491       8.5827      0.00000
    492       8.6033      0.00000
    493       8.6283      0.00000
    494       8.6482      0.00000
    495       8.6725      0.00000
    496       8.6973      0.00000
    497       8.7110      0.00000
    498       8.7573      0.00000
    499       8.7907      0.00000
    500       8.8021      0.00000
    501       8.8384      0.00000
    502       8.8497      0.00000
    503       8.9153      0.00000
    504       8.9435      0.00000
    505       8.9683      0.00000
    506       9.0191      0.00000
    507       9.0330      0.00000
    508       9.0645      0.00000
    509       9.0834      0.00000
    510       9.1330      0.00000
    511       9.1604      0.00000
    512       9.2027      0.00000
    513       9.2276      0.00000
    514       9.2546      0.00000
    515       9.2846      0.00000
    516       9.3419      0.00000
    517       9.3630      0.00000
    518       9.4072      0.00000
    519       9.4147      0.00000
    520       9.4511      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
-79.837  16.252 -16.412  -0.077   0.099  -0.123  -0.067   0.088
 16.252   3.734  -6.561   0.012  -0.014   0.018   0.009  -0.014
-16.412  -6.561  15.581  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.879  -0.022  -0.024 -64.399  -0.023
  0.099  -0.014   0.026  -0.022 -73.919   0.007  -0.023 -64.443
 -0.123   0.018  -0.025  -0.024   0.007 -73.849  -0.010   0.002
 -0.067   0.009  -0.004 -64.399  -0.023  -0.010 -56.189  -0.024
  0.088  -0.014   0.009  -0.023 -64.443   0.002  -0.024 -56.234
 -0.108   0.016  -0.010  -0.010   0.002 -64.376   0.000  -0.002
 -0.040   0.004  -0.018   8.134   0.033  -0.108   4.626   0.039
  0.061  -0.010  -0.024   0.033   8.204   0.046   0.039   4.708
 -0.069   0.012   0.007  -0.108   0.046   8.162  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.837  16.252 -16.412  -0.077   0.099  -0.123  -0.067   0.088
 16.252   3.734  -6.561   0.012  -0.015   0.018   0.009  -0.014
-16.412  -6.561  15.581  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.879  -0.022  -0.024 -64.400  -0.023
  0.099  -0.015   0.026  -0.022 -73.919   0.007  -0.023 -64.444
 -0.123   0.018  -0.025  -0.024   0.007 -73.849  -0.010   0.002
 -0.067   0.009  -0.004 -64.400  -0.023  -0.010 -56.189  -0.024
  0.088  -0.014   0.009  -0.023 -64.444   0.002  -0.024 -56.234
 -0.108   0.016  -0.010  -0.010   0.002 -64.376  -0.000  -0.002
 -0.040   0.004  -0.018   8.134   0.033  -0.108   4.626   0.039
  0.061  -0.010  -0.024   0.033   8.204   0.046   0.039   4.708
 -0.069   0.012   0.007  -0.108   0.046   8.162  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.074   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0060: real time      0.0061
    FORNL :  cpu time      0.2591: real time      0.2597
    STRESS:  cpu time      2.8858: real time      2.8940
    FORCOR:  cpu time      0.4131: real time      0.4140
    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   963.91529   963.91529   963.91529
  Ewald   -2271.48086  1522.19024 -2499.42705  2400.45647 -2561.96201  1568.74335
  Hartree 20945.99714 24325.32856 20947.94883  2096.63267 -2405.52821  1608.16920
  E(xc)   -4579.96112 -4580.13796 -4578.98297     0.25281    -0.14043     0.22319
  Local  -34023.51680-41192.80166-33827.65996 -4480.40829  4967.61227 -3189.26042
  n-local   433.39856   437.81048   422.38264    -5.45815    10.26737     3.29933
  augment  3757.31925  3756.41433  3761.78448    -3.54883     0.49346     2.86162
  Kinetic 14774.30459 14768.38357 14809.54964    -7.84597   -10.56767     5.75351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02397     1.10285    -0.48910     0.08072     0.17479    -0.21022
  in kB      -0.01617     0.74407    -0.32999     0.05446     0.11792    -0.14183
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.73
      direct lattice vectors                 reciprocal lattice vectors
    13.746018139  0.007675610  0.056258208     0.072726956  0.042262534 -0.000541163
    -6.871400424 11.824948619  0.030051541    -0.000045320  0.084541800 -0.000461041
     0.062374937  0.079683132 14.605496207    -0.000280040 -0.000336738  0.068470409

  length of vectors
    13.746135406 13.676492852 14.605846757     0.084116733  0.084543069  0.068471810


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.903E+01 0.785E+01 -.673E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.839E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.808E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.973E+02 0.610E+02   -.164E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.745E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.793E+02   0.192E+01 0.483E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.865E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.408E+02 -.149E+03   0.551E+00 0.364E+00 -.687E+00
   0.589E+02 -.416E+01 0.293E+03   -.644E+02 0.122E+01 -.296E+03   0.561E+01 0.296E+01 0.305E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.336E+00 -.203E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.860E+00 -.493E+00 -.621E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.260E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.102E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.470E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.200E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.813E+01
   -.270E+02 -.993E+02 -.957E+02   0.272E+02 0.998E+02 0.960E+02   -.133E+00 -.465E+00 -.342E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.817E+00 0.146E+01 -.473E+01
   0.122E+03 0.391E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.758E+00 0.250E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.211E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.916E+02 0.176E+03   -.125E+00 -.181E+01 0.118E+01
   0.172E+02 -.163E+03 0.762E+02   -.170E+02 0.163E+03 -.811E+02   -.116E+00 -.647E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.330E+00 -.142E+01 0.239E+00
   0.745E+01 0.132E+03 0.111E+03   -.846E+01 -.131E+03 -.115E+03   0.900E+00 -.588E+00 0.466E+01
   -.140E+03 -.204E+02 0.771E+02   0.142E+03 0.185E+02 -.734E+02   -.263E+01 0.222E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.324E+00 -.177E+01 0.468E+01
   -.507E+02 -.848E+01 0.179E+03   0.505E+02 0.838E+01 -.181E+03   0.222E+00 0.149E+00 0.244E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.477E+00 -.246E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.765E+00 0.493E+00 0.637E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.298E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.961E+01 -.300E+03   0.165E+03 -.170E+02 0.321E+03   -.856E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.613E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.203E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.796E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.486E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.186E+01 -.254E+02 0.799E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.980E+01 -.254E+03   0.955E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.999E+01 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.790E+01 -.354E+01
   -.589E+02 0.836E+01 -.301E+03   0.393E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.826E+01
   -.153E+03 -.317E+03 0.105E+03   0.144E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.216E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.393E+02 0.301E+03 -.311E+02   0.571E+02 -.308E+03 0.517E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.697E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.680E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.474E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.229E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.401E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.666E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.893E+01
   0.634E+02 -.150E+03 -.345E+03   -.418E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.506E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.782E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.594E+02 -.852E+01 0.465E+03   0.364E+02 0.714E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.389E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.310E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.932E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.124E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.483E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.833E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.252E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.959E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.848E+01
   0.126E+03 0.253E+03 -.465E+02   -.127E+03 -.267E+03 0.198E+02   0.735E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.194E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.945E+01 -.659E+02   -.294E+03 -.194E+02 0.431E+02   0.681E+01 0.998E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.441E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.825E+02 -.311E+03 -.206E+03   0.932E+00 0.156E+02 -.803E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.821E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.568E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.807E+01 0.530E+02   -.153E-11 0.188E-11 -.270E-12   0.137E+02 0.844E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20482      7.04436      0.25196        -0.008760     -0.037408     -0.001775
      1.53342      5.23756     11.36123        -0.056937     -0.048826      0.007958
      8.43404      1.25371      6.43838        -0.043090     -0.070306     -0.014930
     -1.53467     10.62812      8.23068         0.032509      0.060603      0.015411
      5.57473      6.36566      2.38192         0.097976      0.021539     -0.194218
     -3.03330      8.01027      8.13654        -0.023408      0.016828     -0.004808
      3.75650      4.09976      3.43084        -0.001402     -0.077014      0.030070
      3.17691      7.85473     11.31372         0.024075      0.017422      0.043548
      9.90351      3.94003      6.61355         0.007566     -0.028845     -0.023178
      3.23090      0.10469     13.11018         0.008971      0.015933     -0.006761
     12.20503      2.80462     13.10642         0.008383      0.028951     -0.016050
      5.31247      9.28807     13.09405         0.050635      0.016938      0.018256
      8.36627      9.19332      1.67336         0.002856     -0.021567     -0.029515
      1.55944      2.76134      1.52988         0.025328      0.029253      0.002326
     10.61307      0.02633      1.63799         0.006267     -0.006715     -0.026411
     -1.53079      5.28208      8.17837         0.004812      0.003071      0.010830
      3.12230      7.83581      8.23777         0.024866      0.030772      0.019758
      9.94040      3.93863      3.41517         0.016938      0.002518      0.055590
      5.26245      1.34777      3.46503         0.021634      0.009249      0.010202
      1.60409     10.62092     11.29040         0.001683     -0.021025      0.007912
     -3.00815      8.06005     11.33209        -0.023925      0.015163     -0.020770
      8.44998      6.61599      6.54100        -0.012504     -0.004528      0.000143
      3.73740      4.06098      6.46210        -0.009685     -0.025350      0.000793
     -1.51901      2.71001      1.64373        -0.005226      0.063773     -0.034833
     -1.48299     10.72471     11.38327        -0.040339      0.089500     -0.001511
     -1.48459      5.33739     11.41582         0.031940      0.008833      0.070574
      5.36900      1.30316      6.53981         0.103102     -0.118183      0.083016
      5.33712      9.26973      1.72215         0.044161     -0.165281     -0.198712
      5.30316      6.74249      6.37629         0.079374      0.015119     -0.018705
      3.14851      0.05239      1.50852         0.047056      0.054599     -0.068495
      1.51416      5.14656      8.23069        -0.155135     -0.088442      0.047049
      1.53170     10.61508      8.18844        -0.153496      0.229854     -0.003771
      8.33507      1.22732      3.31828        -0.030226      0.010431      0.055758
      8.42014      9.18095     13.10954        -0.046026      0.020462     -0.092128
      8.41895      6.59175      3.43059         0.020943     -0.090205      0.044546
     10.64557      0.13313     13.05879         0.020891     -0.002955     -0.040527
      1.51587      2.75192     12.97736        -0.101064      0.011702     -0.107526
     11.74915      1.28682      1.99130         0.007366     -0.010395      0.005398
     -1.93544      9.35770     11.84484        -0.015986     -0.032278      0.022659
      0.01067      5.49314     11.89122        -0.033009      0.006842      0.003722
     -1.86945      6.93554      7.89063         0.021930      0.010232     -0.023699
      1.94101      6.57532      7.93719         0.026083      0.061344     -0.026892
      6.87521      1.54015      6.86931        -0.080771      0.006456     -0.004234
      4.85917     10.93878     12.74978        -0.028038      0.064939     -0.009024
      6.76067      9.74442      2.04457        -0.014958     -0.012864      0.005051
     -4.74460     10.57980     13.07285        -0.003356     -0.031015      0.003848
      8.79428      2.63851      3.04624        -0.000854      0.005315     -0.016746
      4.92442      5.31468      6.80618        -0.006009     -0.011407      0.020133
      4.95035      3.00723      3.43292        -0.024241      0.046380      0.003726
      2.02032      8.98193     11.37043         0.006208     -0.015749     -0.002800
      0.03298     10.37528      7.83148         0.100142     -0.013621      0.002913
      8.69308      4.95575      6.89701        -0.030674     -0.014842      0.017220
      0.09078      2.45040     12.52446         0.074431      0.018046      0.023583
      1.99022      1.04319      1.58053         0.005420     -0.026718      0.004522
      6.87552      6.37785      3.43704         0.011695      0.010929      0.016640
     11.34603      3.72657      2.41347         0.027877     -0.023599     -0.011845
     -2.37208     11.81135     11.96344         0.044934     -0.033151     -0.037685
     -2.09566      4.19906     12.20913        -0.026590      0.004104     -0.000512
     11.15960      4.14567      7.56569         0.005494      0.004859      0.018070
      4.36825      7.77923      7.01244        -0.036124      0.027288      0.014201
      4.88862      0.24333      7.56731        -0.000118      0.064065     -0.044200
      4.35413      8.12430     12.35173        -0.081726     -0.061540     -0.077608
      5.03326      7.95815      2.47731        -0.003953      0.068565     -0.025046
      4.19691      0.32310      2.56875        -0.027433     -0.014036     -0.013017
     -4.37189      7.75599      7.32918         0.006939     -0.001402      0.005349
      2.09092      3.88267     12.07399         0.002341     -0.049886      0.031943
      2.65390      3.76225      2.32391         0.000907     -0.004025     -0.000295
      2.51471     11.69880     12.28109         0.012307      0.010219      0.005810
      8.79086      7.79222      2.56332         0.019749      0.071613     -0.040657
      2.02887     11.67983      7.18161        -0.007369     -0.070921      0.046300
      2.50607      4.13377      7.69582         0.011519     -0.020347      0.000601
     -4.47371      8.20152     12.27489         0.001361      0.002097     -0.007400
      9.18138      0.20200      2.59899         0.006221     -0.024019     -0.006678
     -0.08129      2.85771      2.11419        -0.034207     -0.005299      0.002180
     -0.04573     10.96952     11.75611        -0.002360      0.001961      0.006658
     -2.18842      6.61281     11.81281         0.011119      0.008555      0.012804
      0.12621      4.88376      7.70898         0.093973      0.016892      0.022274
      2.28570      9.35615      7.92770         0.095320     -0.179987     -0.026869
      4.60555      2.55775      6.80693        -0.043380      0.078078      0.016807
      6.99888      9.18808     12.59217         0.061683      0.004887      0.014561
      4.35505     10.31215      2.20859        -0.051229      0.059747      0.018898
      2.38778      1.54895     12.70901        -0.012396     -0.016486     -0.003369
      9.10434      5.36842      2.84681        -0.035166      0.040528     -0.003176
      6.74490      7.06048      6.73004        -0.057126     -0.009885     -0.015437
      6.89115      1.01269      2.93848         0.004225     -0.013233     -0.008561
     -2.42803      9.48895      7.64312        -0.064884     -0.075073     -0.037323
      2.46574      6.43541     11.75536         0.064465      0.081966      0.017232
      4.41566      5.56103      3.11318        -0.043213     -0.019148      0.032732
     11.14697      1.51886     12.68556        -0.027594     -0.035741     -0.004117
     -4.25256     10.46192      1.76596        -0.009271     -0.036372      0.001810
      9.34461      2.40773      6.95045         0.062164      0.078310      0.032638
     -1.60784      2.97914      0.14105        -0.001778      0.000779      0.083294
     -1.62290     10.84042      9.83177        -0.002966     -0.008256      0.050862
     -1.49447      5.04833      9.94558        -0.007612      0.009447     -0.094969
      3.72982      7.70426      9.81396        -0.009852     -0.005342     -0.024227
      5.22683      0.74548      5.14679        -0.009981     -0.013135     -0.030306
      5.19135      9.04026      0.22421         0.022745      0.021316      0.231595
      3.80732      0.11268      0.11849        -0.017584      0.013054      0.075906
     10.31630      3.92672      5.06172        -0.009752     -0.006385     -0.034296
      5.98577      5.91088      0.92451         0.002593      0.029243      0.106651
     -3.34550      8.20162      9.69803         0.013644     -0.005390      0.020256
      1.49822      4.92068      9.78076         0.005089      0.008597     -0.101065
      3.09886      4.16725      4.90001         0.018930      0.003769     -0.000652
      3.42866     11.89432     14.57947        -0.006264     -0.001987      0.041118
      8.39657      8.64740     14.58841         0.039441     -0.000755      0.103879
      8.48342      0.92136      4.85455         0.001613      0.002825     -0.045215
      1.65532     11.16064      9.59014         0.000546     -0.014225     -0.041378
      1.56994      3.22543     14.40868         0.003460      0.016065      0.049745
      8.84134      6.87907      4.84268         0.003155     -0.006666      0.006594
 -----------------------------------------------------------------------------------
    total drift:                                0.229079      0.373294     -0.002583


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07245982 eV

  energy  without entropy=    -1008.07245982  energy(sigma->0) =    -1008.07245982
 
 d Force = 0.3809122E-03[ 0.340E-03, 0.421E-03]  d Energy = 0.4550551E-03-0.741E-04
 d Force = 0.8473286E-02[ 0.837E-02, 0.858E-02]  d Ewald  =-0.5597830E-03 0.903E-02


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


    POTLOK:  cpu time      2.3055: real time      2.3120


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


 stress matrix after NEB project (eV)
     -0.02397      0.08261     -0.21022
      0.08072      1.10285      0.17270
     -0.21133      0.17479     -0.48910
  FORCES: max atom, RMS     0.276420    0.082677
  FORCE total and by dimension    0.863176    0.231595
  Stress total and by dimension    1.272255    1.102845


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45324.67 KBytes
  max/ min on nodes  :       1566.23        980.75

    ORTHCH:  cpu time      0.1633: real time      0.1637
    POTLOK:  cpu time      2.3327: real time      2.3392
    EDDIAG:  cpu time      0.5427: real time      0.5443
     LOOP+:  cpu time     29.8329: real time     29.9208


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      3.1128: real time      3.1216
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1204: real time      3.1292

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.1700628E-03  (-0.7612727E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097642 magnetization      -0.0143786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66218.91981911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39457755
  PAW double counting   =     84493.47941640   -91928.48379864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.34088487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263551 eV

  energy without entropy =    -1008.07263551  energy(sigma->0) =    -1008.07263551


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




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


    TRIAL :  cpu time      2.2028: real time      2.2091
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2041: real time      2.2105

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.3308713E-05  (-0.3308684E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097642 magnetization      -0.0143786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66218.91981911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39457755
  PAW double counting   =     84493.47941640   -91928.48379864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.34088818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263881 eV

  energy without entropy =    -1008.07263881  energy(sigma->0) =    -1008.07263881


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




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


    TRIAL :  cpu time      1.6624: real time      1.6671
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6634: real time      1.6684

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.3710884E-06  (-0.3713059E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097642 magnetization      -0.0143786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66218.91981911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39457755
  PAW double counting   =     84493.47941640   -91928.48379864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.34088855
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263919 eV

  energy without entropy =    -1008.07263919  energy(sigma->0) =    -1008.07263919


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      1.6004: real time      1.6048
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6061

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1203443E-06  (-0.1190406E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097642 magnetization      -0.0143786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66218.91981911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39457755
  PAW double counting   =     84493.47941640   -91928.48379864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.34088867
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263931 eV

  energy without entropy =    -1008.07263931  energy(sigma->0) =    -1008.07263931


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.6433: real time      1.6482
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      1.7942: real time      1.7995

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.6816117E-07  (-0.6965109E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2148168 magnetization      -0.0144365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66218.91981911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39457755
  PAW double counting   =     84493.47941640   -91928.48379864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.34088874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263937 eV

  energy without entropy =    -1008.07263937  energy(sigma->0) =    -1008.07263937


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4506
    SETDIJ:  cpu time      1.8000: real time      1.8050
    TRIAL :  cpu time      1.8591: real time      1.8646
    CORREC:  cpu time      3.1874: real time      3.1963
    CHARGE:  cpu time      0.1601: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.4575: real time      7.5394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6045593E-04  (-0.1104261E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2139499 magnetization      -0.0144366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66220.10094524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46895026
  PAW double counting   =     84490.23685537   -91925.27889057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.19642190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07257892 eV

  energy without entropy =    -1008.07257892  energy(sigma->0) =    -1008.07257892


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4934: real time      0.4947
    SETDIJ:  cpu time      1.8540: real time      1.8591
    TRIAL :  cpu time      1.9398: real time      1.9455
    CORREC:  cpu time      3.2274: real time      3.2365
    EDDIAG:  cpu time      0.4979: real time      0.4994
    CHARGE:  cpu time      0.1507: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      8.1645: real time      8.1878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7436553E-05  (-0.3653316E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2135353 magnetization      -0.0144385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.90056921
  Ewald energy   TEWEN  =     -3248.37953764
  -Hartree energ DENC   =    -66219.92656220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46157773
  PAW double counting   =     84490.13708398   -91925.10317272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.43938632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07258636 eV

  energy without entropy =    -1008.07258636  energy(sigma->0) =    -1008.07258636


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


  average scaling for gradient   0.8813


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6776       2 -53.8373       3 -54.1406       4 -54.2000       5 -52.6746
       6 -51.6966       7 -51.7701       8 -52.0438       9 -51.6408      10-106.2504
      11-105.8514      12-105.5194      13-106.3003      14-105.4503      15-106.0122
      16-104.7820      17-105.6644      18-105.3088      19-105.6058      20-105.7281
      21-105.4995      22-104.6399      23-105.5462      24 -84.9088      25 -85.6252
      26 -85.2777      27 -86.0142      28 -85.3075      29 -84.3925      30 -85.1483
      31 -85.2210      32 -86.0705      33 -85.4411      34 -85.5556      35 -84.9979
      36 -85.0359      37 -85.4812      38-125.3141      39-125.6469      40-126.2797
      41-123.5350      42-125.4180      43-126.7759      44-125.2454      45-125.5775
      46-125.9293      47-125.4403      48-125.3894      49-123.8333      50-124.0743
      51-126.8407      52-123.4165      53-125.6146      54-125.2862      55-125.7250
      56-125.0484      57-125.7518      58-125.4001      59-123.3982      60-125.3276
      61-126.7239      62-123.8812      63-125.8158      64-125.4049      65-123.3721
      66-126.2960      67-123.7178      68-125.2969      69-125.4857      70-126.7239
      71-125.3183      72-125.5952      73-125.5436      74-125.0535      75-125.6149
      76-125.4510      77-125.0442      78-125.9594      79-125.8747      80-125.5554
      81-125.4725      82-125.7316      83-125.1147      84-125.1690      85-125.4597
      86-125.0677      87-125.0931      88-124.5606      89-125.3081      90-125.5708
      91-125.0628      92-125.2909      93-126.7032      94-125.2517      95-123.9029
      96-125.8659      97-125.4862      98-125.3988      99-123.6094     100-123.5972
     101-123.7727     102-126.2909     103-123.6707     104-125.4355     105-126.5104
     106-126.5338     107-125.9420     108-125.4936     109-124.8839
 
 
 
 E-fermi :  -0.4717     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4717187273

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1464      1.00000
      2    -140.0863      1.00000
      3    -139.7853      1.00000
      4    -138.6152      1.00000
      5    -137.9830      1.00000
      6    -137.7068      1.00000
      7    -137.6298      1.00000
      8    -137.5772      1.00000
      9    -115.0408      1.00000
     10    -107.1247      1.00000
     11    -107.0759      1.00000
     12    -106.8368      1.00000
     13    -106.6770      1.00000
     14    -106.5514      1.00000
     15    -106.4890      1.00000
     16    -106.4299      1.00000
     17    -106.3709      1.00000
     18    -106.3424      1.00000
     19    -106.3229      1.00000
     20    -106.2735      1.00000
     21    -106.1327      1.00000
     22    -105.6067      1.00000
     23    -105.4616      1.00000
     24     -94.3971      1.00000
     25     -94.3807      1.00000
     26     -94.3375      1.00000
     27     -94.3175      1.00000
     28     -94.3127      1.00000
     29     -94.2566      1.00000
     30     -94.0254      1.00000
     31     -94.0121      1.00000
     32     -93.9648      1.00000
     33     -92.8749      1.00000
     34     -92.8402      1.00000
     35     -92.7738      1.00000
     36     -92.2272      1.00000
     37     -92.1902      1.00000
     38     -92.1730      1.00000
     39     -91.9409      1.00000
     40     -91.9200      1.00000
     41     -91.9070      1.00000
     42     -91.8876      1.00000
     43     -91.8369      1.00000
     44     -91.8312      1.00000
     45     -91.8136      1.00000
     46     -91.7738      1.00000
     47     -91.7620      1.00000
     48     -71.0449      1.00000
     49     -70.9528      1.00000
     50     -70.8154      1.00000
     51     -66.8813      1.00000
     52     -66.8485      1.00000
     53     -66.8312      1.00000
     54     -66.8184      1.00000
     55     -66.8056      1.00000
     56     -66.7894      1.00000
     57     -66.5789      1.00000
     58     -66.5611      1.00000
     59     -66.5576      1.00000
     60     -66.4198      1.00000
     61     -66.4036      1.00000
     62     -66.3912      1.00000
     63     -66.3106      1.00000
     64     -66.2830      1.00000
     65     -66.2465      1.00000
     66     -66.2424      1.00000
     67     -66.2274      1.00000
     68     -66.1862      1.00000
     69     -66.1797      1.00000
     70     -66.1621      1.00000
     71     -66.1261      1.00000
     72     -66.1258      1.00000
     73     -66.1105      1.00000
     74     -66.0993      1.00000
     75     -66.0845      1.00000
     76     -66.0754      1.00000
     77     -66.0591      1.00000
     78     -66.0560      1.00000
     79     -66.0355      1.00000
     80     -66.0298      1.00000
     81     -66.0212      1.00000
     82     -66.0115      1.00000
     83     -65.9599      1.00000
     84     -65.8903      1.00000
     85     -65.8627      1.00000
     86     -65.8308      1.00000
     87     -65.3793      1.00000
     88     -65.3321      1.00000
     89     -65.2917      1.00000
     90     -65.2308      1.00000
     91     -65.1931      1.00000
     92     -65.1468      1.00000
     93     -25.6198      1.00000
     94     -25.3036      1.00000
     95     -25.0413      1.00000
     96     -24.9856      1.00000
     97     -24.8892      1.00000
     98     -24.8287      1.00000
     99     -24.6914      1.00000
    100     -24.6495      1.00000
    101     -24.5479      1.00000
    102     -24.3972      1.00000
    103     -24.3525      1.00000
    104     -24.3314      1.00000
    105     -24.1595      1.00000
    106     -23.8736      1.00000
    107     -23.4671      1.00000
    108     -23.3195      1.00000
    109     -23.2463      1.00000
    110     -23.1702      1.00000
    111     -22.9449      1.00000
    112     -22.9054      1.00000
    113     -22.7878      1.00000
    114     -22.7718      1.00000
    115     -22.6670      1.00000
    116     -22.6498      1.00000
    117     -22.6170      1.00000
    118     -22.5854      1.00000
    119     -22.5003      1.00000
    120     -22.4786      1.00000
    121     -22.3647      1.00000
    122     -22.3321      1.00000
    123     -22.3164      1.00000
    124     -22.2803      1.00000
    125     -22.2346      1.00000
    126     -22.2181      1.00000
    127     -22.1687      1.00000
    128     -22.1455      1.00000
    129     -22.1352      1.00000
    130     -22.0601      1.00000
    131     -22.0467      1.00000
    132     -22.0316      1.00000
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    134     -22.0025      1.00000
    135     -21.9826      1.00000
    136     -21.9683      1.00000
    137     -21.9550      1.00000
    138     -21.9409      1.00000
    139     -21.9197      1.00000
    140     -21.8897      1.00000
    141     -21.8598      1.00000
    142     -21.8519      1.00000
    143     -21.8100      1.00000
    144     -21.7967      1.00000
    145     -21.7519      1.00000
    146     -21.7228      1.00000
    147     -21.6781      1.00000
    148     -21.6407      1.00000
    149     -21.6359      1.00000
    150     -21.5449      1.00000
    151     -21.5205      1.00000
    152     -20.8175      1.00000
    153     -20.5505      1.00000
    154     -20.5412      1.00000
    155     -20.3989      1.00000
    156     -20.1163      1.00000
    157     -20.0790      1.00000
    158     -19.8947      1.00000
    159     -19.8572      1.00000
    160     -19.8196      1.00000
    161     -19.7998      1.00000
    162     -19.7062      1.00000
    163     -19.6557      1.00000
    164     -19.4915      1.00000
    165     -14.0731      1.00000
    166     -13.2958      1.00000
    167     -13.2131      1.00000
    168     -12.9750      1.00000
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    170     -12.4116      1.00000
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    175     -11.8034      1.00000
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    177     -11.6530      1.00000
    178     -11.4142      1.00000
    179     -11.1458      1.00000
    180     -10.7972      1.00000
    181     -10.7619      1.00000
    182     -10.7188      1.00000
    183     -10.5861      1.00000
    184     -10.4445      1.00000
    185     -10.3490      1.00000
    186     -10.2454      1.00000
    187     -10.1854      1.00000
    188     -10.0863      1.00000
    189     -10.0543      1.00000
    190      -9.9542      1.00000
    191      -9.8795      1.00000
    192      -9.7927      1.00000
    193      -9.7601      1.00000
    194      -9.6491      1.00000
    195      -9.6040      1.00000
    196      -9.4635      1.00000
    197      -9.4181      1.00000
    198      -9.3775      1.00000
    199      -9.3176      1.00000
    200      -9.2894      1.00000
    201      -9.2471      1.00000
    202      -9.2103      1.00000
    203      -9.1506      1.00000
    204      -9.0877      1.00000
    205      -9.0287      1.00000
    206      -8.9989      1.00000
    207      -8.9746      1.00000
    208      -8.9157      1.00000
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    210      -8.8582      1.00000
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    219      -8.4360      1.00000
    220      -8.4081      1.00000
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    223      -8.1478      1.00000
    224      -7.8836      1.00000
    225      -7.6776      1.00000
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    236      -6.9186      1.00000
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    272      -5.8163      1.00000
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    275      -5.7065      1.00000
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    281      -5.4913      1.00000
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    285      -5.4001      1.00000
    286      -5.3851      1.00000
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    288      -5.3441      1.00000
    289      -5.2990      1.00000
    290      -5.2861      1.00000
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    292      -5.2322      1.00000
    293      -5.1964      1.00000
    294      -5.1909      1.00000
    295      -5.1792      1.00000
    296      -5.1553      1.00000
    297      -5.1323      1.00000
    298      -5.1170      1.00000
    299      -5.1035      1.00000
    300      -5.0904      1.00000
    301      -5.0613      1.00000
    302      -5.0436      1.00000
    303      -4.9804      1.00000
    304      -4.9558      1.00000
    305      -4.9146      1.00000
    306      -4.9028      1.00000
    307      -4.8500      1.00000
    308      -4.7680      1.00000
    309      -4.7294      1.00000
    310      -4.7091      1.00000
    311      -4.6650      1.00000
    312      -4.6474      1.00000
    313      -4.6290      1.00000
    314      -4.5740      1.00000
    315      -4.5384      1.00000
    316      -4.5119      1.00000
    317      -4.4902      1.00000
    318      -4.4575      1.00000
    319      -4.4391      1.00000
    320      -4.4235      1.00000
    321      -4.3715      1.00000
    322      -4.3252      1.00000
    323      -4.3136      1.00000
    324      -4.3004      1.00000
    325      -4.2903      1.00000
    326      -4.2493      1.00000
    327      -4.2158      1.00000
    328      -4.2121      1.00000
    329      -4.1806      1.00000
    330      -4.1522      1.00000
    331      -4.1430      1.00000
    332      -4.1305      1.00000
    333      -4.1163      1.00000
    334      -4.0902      1.00000
    335      -4.0691      1.00000
    336      -4.0251      1.00000
    337      -4.0073      1.00000
    338      -3.9798      1.00000
    339      -3.9586      1.00000
    340      -3.9401      1.00000
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    342      -3.9051      1.00000
    343      -3.8959      1.00000
    344      -3.8746      1.00000
    345      -3.8494      1.00000
    346      -3.8323      1.00000
    347      -3.8161      1.00000
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    360      -3.4504      1.00000
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    362      -3.3748      1.00000
    363      -3.3348      1.00000
    364      -3.3120      1.00000
    365      -3.2969      1.00000
    366      -3.2897      1.00000
    367      -3.2162      1.00000
    368      -3.0953      1.00000
    369      -2.9467      1.00000
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    383      -1.1012      1.00000
    384      -0.8689      1.00000
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    386       1.3206      0.00000
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    389       4.1486      0.00000
    390       4.2446      0.00000
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    392       4.6601      0.00000
    393       4.7309      0.00000
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    396       5.0840      0.00000
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    415       6.2951      0.00000
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    418       6.4668      0.00000
    419       6.5018      0.00000
    420       6.5467      0.00000
    421       6.6236      0.00000
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    520       9.4648      0.00000
 Fermi energy:        -0.4717187273

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1465      1.00000
      2    -140.0863      1.00000
      3    -139.7853      1.00000
      4    -138.6152      1.00000
      5    -137.9831      1.00000
      6    -137.7068      1.00000
      7    -137.6298      1.00000
      8    -137.5773      1.00000
      9    -115.0411      1.00000
     10    -107.1247      1.00000
     11    -107.0759      1.00000
     12    -106.8368      1.00000
     13    -106.6770      1.00000
     14    -106.5514      1.00000
     15    -106.4904      1.00000
     16    -106.4299      1.00000
     17    -106.3710      1.00000
     18    -106.3424      1.00000
     19    -106.3229      1.00000
     20    -106.2735      1.00000
     21    -106.1327      1.00000
     22    -105.6067      1.00000
     23    -105.4617      1.00000
     24     -94.3971      1.00000
     25     -94.3808      1.00000
     26     -94.3375      1.00000
     27     -94.3175      1.00000
     28     -94.3127      1.00000
     29     -94.2566      1.00000
     30     -94.0254      1.00000
     31     -94.0121      1.00000
     32     -93.9648      1.00000
     33     -92.8748      1.00000
     34     -92.8401      1.00000
     35     -92.7737      1.00000
     36     -92.2274      1.00000
     37     -92.1903      1.00000
     38     -92.1733      1.00000
     39     -91.9409      1.00000
     40     -91.9200      1.00000
     41     -91.9070      1.00000
     42     -91.8876      1.00000
     43     -91.8369      1.00000
     44     -91.8313      1.00000
     45     -91.8137      1.00000
     46     -91.7739      1.00000
     47     -91.7621      1.00000
     48     -71.0453      1.00000
     49     -70.9530      1.00000
     50     -70.8156      1.00000
     51     -66.8813      1.00000
     52     -66.8485      1.00000
     53     -66.8312      1.00000
     54     -66.8184      1.00000
     55     -66.8056      1.00000
     56     -66.7894      1.00000
     57     -66.5789      1.00000
     58     -66.5611      1.00000
     59     -66.5576      1.00000
     60     -66.4198      1.00000
     61     -66.4036      1.00000
     62     -66.3912      1.00000
     63     -66.3106      1.00000
     64     -66.2830      1.00000
     65     -66.2465      1.00000
     66     -66.2445      1.00000
     67     -66.2311      1.00000
     68     -66.1862      1.00000
     69     -66.1812      1.00000
     70     -66.1621      1.00000
     71     -66.1260      1.00000
     72     -66.1258      1.00000
     73     -66.1105      1.00000
     74     -66.0993      1.00000
     75     -66.0845      1.00000
     76     -66.0754      1.00000
     77     -66.0598      1.00000
     78     -66.0560      1.00000
     79     -66.0356      1.00000
     80     -66.0298      1.00000
     81     -66.0212      1.00000
     82     -66.0115      1.00000
     83     -65.9599      1.00000
     84     -65.8903      1.00000
     85     -65.8627      1.00000
     86     -65.8308      1.00000
     87     -65.3793      1.00000
     88     -65.3321      1.00000
     89     -65.2917      1.00000
     90     -65.2316      1.00000
     91     -65.1928      1.00000
     92     -65.1468      1.00000
     93     -25.6200      1.00000
     94     -25.3038      1.00000
     95     -25.0413      1.00000
     96     -24.9856      1.00000
     97     -24.8892      1.00000
     98     -24.8287      1.00000
     99     -24.6916      1.00000
    100     -24.6500      1.00000
    101     -24.5484      1.00000
    102     -24.3973      1.00000
    103     -24.3543      1.00000
    104     -24.3322      1.00000
    105     -24.1595      1.00000
    106     -23.8736      1.00000
    107     -23.6751      1.00000
    108     -23.3242      1.00000
    109     -23.2464      1.00000
    110     -23.1710      1.00000
    111     -22.9453      1.00000
    112     -22.9062      1.00000
    113     -22.7880      1.00000
    114     -22.7725      1.00000
    115     -22.6687      1.00000
    116     -22.6514      1.00000
    117     -22.6173      1.00000
    118     -22.5874      1.00000
    119     -22.5007      1.00000
    120     -22.4786      1.00000
    121     -22.3647      1.00000
    122     -22.3322      1.00000
    123     -22.3165      1.00000
    124     -22.2809      1.00000
    125     -22.2347      1.00000
    126     -22.2183      1.00000
    127     -22.1702      1.00000
    128     -22.1457      1.00000
    129     -22.1375      1.00000
    130     -22.0631      1.00000
    131     -22.0468      1.00000
    132     -22.0348      1.00000
    133     -22.0319      1.00000
    134     -22.0026      1.00000
    135     -21.9877      1.00000
    136     -21.9700      1.00000
    137     -21.9587      1.00000
    138     -21.9415      1.00000
    139     -21.9203      1.00000
    140     -21.8901      1.00000
    141     -21.8745      1.00000
    142     -21.8521      1.00000
    143     -21.8377      1.00000
    144     -21.8160      1.00000
    145     -21.8095      1.00000
    146     -21.7764      1.00000
    147     -21.7518      1.00000
    148     -21.6926      1.00000
    149     -21.6575      1.00000
    150     -21.6064      1.00000
    151     -21.5557      1.00000
    152     -20.8191      1.00000
    153     -20.5535      1.00000
    154     -20.5425      1.00000
    155     -20.3993      1.00000
    156     -20.1167      1.00000
    157     -20.0827      1.00000
    158     -19.8948      1.00000
    159     -19.8567      1.00000
    160     -19.8201      1.00000
    161     -19.8010      1.00000
    162     -19.7088      1.00000
    163     -19.6560      1.00000
    164     -19.4929      1.00000
    165     -14.0737      1.00000
    166     -13.2960      1.00000
    167     -13.2133      1.00000
    168     -12.9757      1.00000
    169     -12.6842      1.00000
    170     -12.4140      1.00000
    171     -12.2329      1.00000
    172     -12.1707      1.00000
    173     -12.0800      1.00000
    174     -11.8632      1.00000
    175     -11.8061      1.00000
    176     -11.6926      1.00000
    177     -11.6569      1.00000
    178     -11.4277      1.00000
    179     -11.4143      1.00000
    180     -10.8195      1.00000
    181     -10.7656      1.00000
    182     -10.7191      1.00000
    183     -10.5941      1.00000
    184     -10.4517      1.00000
    185     -10.3504      1.00000
    186     -10.2464      1.00000
    187     -10.2024      1.00000
    188     -10.1003      1.00000
    189     -10.0614      1.00000
    190      -9.9575      1.00000
    191      -9.8815      1.00000
    192      -9.7936      1.00000
    193      -9.7617      1.00000
    194      -9.6496      1.00000
    195      -9.6047      1.00000
    196      -9.4647      1.00000
    197      -9.4213      1.00000
    198      -9.3788      1.00000
    199      -9.3195      1.00000
    200      -9.3010      1.00000
    201      -9.2495      1.00000
    202      -9.2112      1.00000
    203      -9.1521      1.00000
    204      -9.0892      1.00000
    205      -9.0303      1.00000
    206      -9.0007      1.00000
    207      -8.9752      1.00000
    208      -8.9259      1.00000
    209      -8.8800      1.00000
    210      -8.8586      1.00000
    211      -8.8322      1.00000
    212      -8.8098      1.00000
    213      -8.7390      1.00000
    214      -8.7112      1.00000
    215      -8.6430      1.00000
    216      -8.6156      1.00000
    217      -8.6012      1.00000
    218      -8.4925      1.00000
    219      -8.4445      1.00000
    220      -8.4086      1.00000
    221      -8.3203      1.00000
    222      -8.2697      1.00000
    223      -8.2298      1.00000
    224      -7.9002      1.00000
    225      -7.6805      1.00000
    226      -7.5357      1.00000
    227      -7.4840      1.00000
    228      -7.4550      1.00000
    229      -7.4350      1.00000
    230      -7.3437      1.00000
    231      -7.2917      1.00000
    232      -7.2056      1.00000
    233      -7.1808      1.00000
    234      -7.1032      1.00000
    235      -7.0800      1.00000
    236      -7.0228      1.00000
    237      -6.9010      1.00000
    238      -6.8802      1.00000
    239      -6.8652      1.00000
    240      -6.7404      1.00000
    241      -6.7204      1.00000
    242      -6.6987      1.00000
    243      -6.6593      1.00000
    244      -6.6152      1.00000
    245      -6.5869      1.00000
    246      -6.5616      1.00000
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    250      -6.4752      1.00000
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    253      -6.3825      1.00000
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    255      -6.3522      1.00000
    256      -6.3386      1.00000
    257      -6.3045      1.00000
    258      -6.2568      1.00000
    259      -6.2206      1.00000
    260      -6.1610      1.00000
    261      -6.1199      1.00000
    262      -6.0943      1.00000
    263      -6.0859      1.00000
    264      -6.0586      1.00000
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    266      -5.9697      1.00000
    267      -5.9401      1.00000
    268      -5.9175      1.00000
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    271      -5.8417      1.00000
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    300      -5.1001      1.00000
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    417       6.4041      0.00000
    418       6.4474      0.00000
    419       6.4843      0.00000
    420       6.5031      0.00000
    421       6.5310      0.00000
    422       6.5768      0.00000
    423       6.6368      0.00000
    424       6.6729      0.00000
    425       6.6893      0.00000
    426       6.7249      0.00000
    427       6.7424      0.00000
    428       6.7697      0.00000
    429       6.8078      0.00000
    430       6.8523      0.00000
    431       6.8586      0.00000
    432       6.8808      0.00000
    433       6.8833      0.00000
    434       6.9320      0.00000
    435       6.9503      0.00000
    436       6.9689      0.00000
    437       7.0167      0.00000
    438       7.0514      0.00000
    439       7.0728      0.00000
    440       7.0896      0.00000
    441       7.1172      0.00000
    442       7.1411      0.00000
    443       7.1676      0.00000
    444       7.1788      0.00000
    445       7.2434      0.00000
    446       7.2822      0.00000
    447       7.3281      0.00000
    448       7.3512      0.00000
    449       7.3706      0.00000
    450       7.4250      0.00000
    451       7.4298      0.00000
    452       7.4747      0.00000
    453       7.4972      0.00000
    454       7.5250      0.00000
    455       7.5599      0.00000
    456       7.5706      0.00000
    457       7.6185      0.00000
    458       7.6279      0.00000
    459       7.6459      0.00000
    460       7.6522      0.00000
    461       7.6856      0.00000
    462       7.7243      0.00000
    463       7.7497      0.00000
    464       7.7847      0.00000
    465       7.8113      0.00000
    466       7.8230      0.00000
    467       7.8612      0.00000
    468       7.8778      0.00000
    469       7.9040      0.00000
    470       7.9395      0.00000
    471       7.9524      0.00000
    472       8.0009      0.00000
    473       8.0544      0.00000
    474       8.0585      0.00000
    475       8.0717      0.00000
    476       8.0910      0.00000
    477       8.1085      0.00000
    478       8.1407      0.00000
    479       8.1987      0.00000
    480       8.2252      0.00000
    481       8.2719      0.00000
    482       8.2924      0.00000
    483       8.3175      0.00000
    484       8.3503      0.00000
    485       8.3828      0.00000
    486       8.4282      0.00000
    487       8.4366      0.00000
    488       8.4515      0.00000
    489       8.4915      0.00000
    490       8.5498      0.00000
    491       8.5825      0.00000
    492       8.6031      0.00000
    493       8.6282      0.00000
    494       8.6478      0.00000
    495       8.6723      0.00000
    496       8.6971      0.00000
    497       8.7106      0.00000
    498       8.7571      0.00000
    499       8.7903      0.00000
    500       8.8017      0.00000
    501       8.8382      0.00000
    502       8.8497      0.00000
    503       8.9151      0.00000
    504       8.9434      0.00000
    505       8.9680      0.00000
    506       9.0190      0.00000
    507       9.0328      0.00000
    508       9.0642      0.00000
    509       9.0832      0.00000
    510       9.1327      0.00000
    511       9.1602      0.00000
    512       9.2025      0.00000
    513       9.2275      0.00000
    514       9.2545      0.00000
    515       9.2845      0.00000
    516       9.3418      0.00000
    517       9.3628      0.00000
    518       9.4069      0.00000
    519       9.4146      0.00000
    520       9.4509      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
-79.866  16.270 -16.431  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.953  -0.022  -0.024 -64.462  -0.023
  0.099  -0.015   0.026  -0.022 -73.993   0.007  -0.023 -64.506
 -0.123   0.018  -0.025  -0.024   0.007 -73.923  -0.009   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.009 -56.243  -0.024
  0.088  -0.014   0.009  -0.023 -64.506   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.009   0.001 -64.438   0.000  -0.002
 -0.040   0.004  -0.018   8.092   0.033  -0.108   4.591   0.039
  0.061  -0.010  -0.024   0.033   8.163   0.046   0.039   4.673
 -0.069   0.012   0.007  -0.108   0.046   8.120  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.031  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.020   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.866  16.270 -16.431  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.953  -0.022  -0.024 -64.462  -0.023
  0.099  -0.015   0.026  -0.022 -73.993   0.007  -0.023 -64.507
 -0.123   0.018  -0.025  -0.024   0.007 -73.923  -0.009   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.009 -56.243  -0.024
  0.088  -0.014   0.009  -0.023 -64.507   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.009   0.001 -64.439   0.000  -0.002
 -0.040   0.004  -0.018   8.092   0.033  -0.108   4.591   0.039
  0.061  -0.010  -0.024   0.033   8.162   0.046   0.039   4.673
 -0.069   0.012   0.007  -0.108   0.046   8.120  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.080
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.017   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.083   0.002   0.101  -0.297   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.297  -0.001  -0.449   2.543  -0.430   0.482  -0.598   0.462  -0.011   0.017  -0.011  -0.068  -0.142   0.072  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.026  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.598   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.026  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.068   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.067   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.067   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.072  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.017  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.001  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
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  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
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  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
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 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
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  0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   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      0.0045: real time      0.0045
    FORNL :  cpu time      0.2597: real time      0.2603
    STRESS:  cpu time      2.8168: real time      2.8246
    FORCOR:  cpu time      0.4167: real time      0.4179
    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   963.90057   963.90057   963.90057
  Ewald   -2271.48663  1521.99541 -2499.22619  2400.29459 -2562.02919  1568.66604
  Hartree 20946.11972 24325.46241 20948.20361  2096.54500 -2405.52723  1607.98596
  E(xc)   -4579.94896 -4580.12554 -4578.97097     0.25302    -0.14063     0.22290
  Local  -34023.61090-41192.75264-33828.07966 -4480.19107  4967.67991 -3188.98255
  n-local   434.08737   438.46941   423.09170    -5.51680    10.28701     3.32600
  augment  3757.65104  3756.74820  3762.11299    -3.54125     0.49148     2.85970
  Kinetic 14774.47002 14768.55060 14809.71339    -7.84627   -10.56784     5.75101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.18222     2.24842     0.74544    -0.00278     0.19352    -0.17094
  in kB       0.79761     1.51693     0.50292    -0.00188     0.13056    -0.11533
  external pressure =        0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.77
      direct lattice vectors                 reciprocal lattice vectors
    13.746085958  0.007693204  0.056259580     0.072726543  0.042262161 -0.000541161
    -6.871419069 11.825018105  0.030049530    -0.000045428  0.084541240 -0.000461027
     0.062376691  0.079681630 14.605550483    -0.000280044 -0.000336727  0.068470155

  length of vectors
    13.746203239 13.676562294 14.605901031     0.084116189  0.084542510  0.068471555


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.786E+01 -.678E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.522E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.974E+02 0.610E+02   -.203E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.793E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.865E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.554E+00 0.363E+00 -.687E+00
   0.589E+02 -.414E+01 0.293E+03   -.644E+02 0.120E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.330E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.857E+00 -.492E+00 -.623E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.334E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.269E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.102E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.468E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.816E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.211E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.126E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.170E+02 0.163E+03 -.811E+02   -.118E+00 -.645E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.328E+00 -.143E+01 0.240E+00
   0.744E+01 0.132E+03 0.111E+03   -.845E+01 -.131E+03 -.115E+03   0.898E+00 -.581E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.847E+01 0.179E+03   0.504E+02 0.836E+01 -.181E+03   0.224E+00 0.147E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.265E+01 0.479E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.766E+00 0.492E+00 0.640E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.961E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.857E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.614E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.203E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.796E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.486E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.185E+01 -.254E+02 0.800E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.955E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.100E+02 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.790E+01 -.354E+01
   -.589E+02 0.837E+01 -.301E+03   0.393E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.579E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.571E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.697E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.229E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.404E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.666E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.893E+01
   0.634E+02 -.150E+03 -.345E+03   -.418E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.506E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.782E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.594E+02 -.851E+01 0.465E+03   0.364E+02 0.714E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.389E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.310E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.932E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.124E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.832E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.252E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.848E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.736E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.760E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.944E+01 -.659E+02   -.294E+03 -.194E+02 0.431E+02   0.682E+01 0.998E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.441E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.930E+00 0.156E+02 -.803E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.821E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.566E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.412E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.808E+01 0.531E+02   -.853E-12 0.568E-12 -.838E-12   0.137E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20486      7.04441      0.25204         0.007481     -0.038702      0.046108
      1.53343      5.23759     11.36127        -0.053533     -0.044900      0.009201
      8.43408      1.25371      6.43840        -0.038313     -0.076154     -0.017279
     -1.53466     10.62820      8.23070         0.028588      0.061740      0.010272
      5.57476      6.36573      2.38189         0.108326      0.021405     -0.202517
     -3.03332      8.01031      8.13657        -0.023925      0.020319     -0.009219
      3.75652      4.09977      3.43086        -0.003598     -0.074512      0.030077
      3.17693      7.85479     11.31375         0.019344      0.014253      0.044319
      9.90357      3.94007      6.61356         0.010618     -0.032055     -0.024361
      3.23092      0.10470     13.11023         0.010162      0.016723     -0.006538
     12.20511      2.80466     13.10647         0.005222      0.028863     -0.015589
      5.31253      9.28812     13.09412         0.046645      0.019151      0.014916
      8.36631      9.19340      1.67336         0.001003     -0.028834     -0.034249
      1.55946      2.76137      1.52990         0.023606      0.030349      0.001131
     10.61313      0.02633      1.63799         0.002703     -0.009381     -0.023614
     -1.53078      5.28210      8.17841         0.006235      0.001061      0.010961
      3.12234      7.83588      8.23781         0.023249      0.034907      0.012607
      9.94047      3.93867      3.41519         0.020210      0.002512      0.054079
      5.26248      1.34780      3.46504         0.019612      0.005657      0.009376
      1.60412     10.62097     11.29044         0.000303     -0.020487      0.008735
     -3.00816      8.06011     11.33213        -0.023478      0.013975     -0.016871
      8.45003      6.61606      6.54102        -0.013408     -0.000091     -0.001411
      3.73742      4.06100      6.46210        -0.010338     -0.026835      0.001607
     -1.51902      2.71003      1.64374        -0.004812      0.063622     -0.033654
     -1.48299     10.72478     11.38332        -0.040027      0.089911     -0.000727
     -1.48459      5.33742     11.41587         0.029145      0.010930      0.070493
      5.36905      1.30316      6.53984         0.097151     -0.114274      0.080879
      5.33717      9.26977      1.72213         0.044273     -0.162661     -0.192269
      5.30321      6.74255      6.37631         0.075490      0.017238     -0.016097
      3.14853      0.05239      1.50851         0.046654      0.051832     -0.066507
      1.51415      5.14659      8.23072        -0.157582     -0.083576      0.046446
      1.53171     10.61518      8.18846        -0.147843      0.221554     -0.006315
      8.33510      1.22734      3.31830        -0.029071      0.005919      0.053471
      8.42018      9.18102     13.10958        -0.041273      0.020314     -0.086542
      8.41901      6.59179      3.43060         0.018082     -0.087048      0.039519
     10.64562      0.13315     13.05884         0.018339     -0.001546     -0.040215
      1.51588      2.75194     12.97739        -0.097067      0.010316     -0.105115
     11.74922      1.28685      1.99132         0.008590     -0.012975      0.008884
     -1.93543      9.35775     11.84488        -0.015802     -0.036531      0.027604
      0.01067      5.49319     11.89127        -0.036514      0.015101      0.011744
     -1.86945      6.93558      7.89066         0.025318      0.008824     -0.027663
      1.94103      6.57537      7.93721         0.028899      0.069322     -0.032246
      6.87522      1.54018      6.86933        -0.089900      0.012379     -0.001660
      4.85921     10.93888     12.74982        -0.030597      0.074615     -0.012401
      6.76069      9.74449      2.04458        -0.012753     -0.014968      0.008234
     -4.74462     10.57985     13.07291        -0.001678     -0.028035      0.007819
      8.79433      2.63854      3.04625         0.000479      0.008019     -0.021796
      4.92446      5.31472      6.80620        -0.010952     -0.018336      0.022350
      4.95036      3.00727      3.43293        -0.026459      0.051218      0.002317
      2.02034      8.98199     11.37048         0.005461     -0.021173     -0.003097
      0.03302     10.37534      7.83151         0.110013     -0.021961     -0.004117
      8.69312      4.95580      6.89703        -0.034130     -0.012225      0.017780
      0.09082      2.45040     12.52451         0.075485      0.012174      0.021582
      1.99023      1.04319      1.58054         0.001943     -0.029517      0.007261
      6.87557      6.37790      3.43704         0.003513      0.012832      0.009036
     11.34610      3.72661      2.41347         0.031429     -0.022238     -0.012740
     -2.37207     11.81141     11.96348         0.046718     -0.028369     -0.038152
     -2.09566      4.19908     12.20918        -0.035527      0.002759      0.003738
     11.15967      4.14570      7.56572         0.009845      0.003058      0.018314
      4.36827      7.77929      7.01246        -0.047554      0.037609      0.018104
      4.88864      0.24335      7.56732        -0.009912      0.073227     -0.048449
      4.35414      8.12433     12.35176        -0.094680     -0.070588     -0.085261
      5.03332      7.95824      2.47732        -0.001315      0.072160     -0.025414
      4.19693      0.32309      2.56875        -0.028340     -0.019928     -0.013722
     -4.37190      7.75604      7.32919         0.004093      0.002111      0.000819
      2.09095      3.88269     12.07405         0.011095     -0.057880      0.035733
      2.65392      3.76229      2.32393         0.000560     -0.000190      0.001089
      2.51473     11.69888     12.28113         0.007439      0.013368      0.006018
      8.79090      7.79228      2.56330         0.016811      0.080221     -0.056141
      2.02889     11.67989      7.18164         0.001567     -0.082220      0.045192
      2.50609      4.13381      7.69585         0.013086     -0.023498     -0.002599
     -4.47371      8.20158     12.27495         0.009921     -0.002447     -0.008803
      9.18141      0.20201      2.59900         0.009351     -0.033496     -0.009759
     -0.08130      2.85773      2.11420        -0.036320     -0.004672      0.005736
     -0.04572     10.96959     11.75616        -0.000547      0.004645      0.012273
     -2.18842      6.61284     11.81285         0.006439      0.017827      0.019413
      0.12624      4.88379      7.70901         0.092335      0.015325      0.017257
      2.28573      9.35619      7.92772         0.103580     -0.192910     -0.034364
      4.60557      2.55778      6.80695        -0.051830      0.087368      0.018793
      6.99895      9.18816     12.59220         0.067540      0.009802      0.008984
      4.35509     10.31222      2.20860        -0.052925      0.059019      0.024999
      2.38781      1.54897     12.70906        -0.009499     -0.016918     -0.005947
      9.10439      5.36848      2.84681        -0.034697      0.038976     -0.012711
      6.74494      7.06053      6.73005        -0.051940     -0.005030     -0.014108
      6.89119      1.01270      2.93849         0.001148     -0.018862     -0.014891
     -2.42804      9.48900      7.64313        -0.074357     -0.085387     -0.046667
      2.46576      6.43548     11.75541         0.073218      0.095905      0.020309
      4.41569      5.56107      3.11320        -0.045718     -0.019461      0.032935
     11.14702      1.51887     12.68560        -0.032770     -0.038187     -0.006447
     -4.25257     10.46198      1.76597        -0.010670     -0.042350      0.003543
      9.34467      2.40777      6.95048         0.072136      0.086209      0.036210
     -1.60784      2.97916      0.14107        -0.002663      0.003268      0.092729
     -1.62289     10.84050      9.83182        -0.006644     -0.004676      0.063681
     -1.49447      5.04834      9.94561        -0.009793      0.006541     -0.110767
      3.72985      7.70431      9.81400        -0.011050     -0.004678     -0.030589
      5.22685      0.74549      5.14680        -0.015809     -0.018702     -0.039490
      5.19138      9.04035      0.22426         0.023444      0.018547      0.252807
      3.80734      0.11267      0.11850        -0.013533      0.010783      0.079877
     10.31636      3.92676      5.06173        -0.003276     -0.006587     -0.037639
      5.98581      5.91095      0.92454         0.031667      0.049706      0.092582
     -3.34551      8.20167      9.69807         0.010222     -0.004842      0.019780
      1.49823      4.92071      9.78077         0.006532      0.005587     -0.119079
      3.09887      4.16729      4.90002         0.014730      0.005206     -0.001582
      3.42869     11.89440     14.57954        -0.012710     -0.001703      0.050355
      8.39664      8.64748     14.58849         0.030616     -0.025480      0.133007
      8.48347      0.92137      4.85456         0.005700     -0.005873     -0.059278
      1.65535     11.16071      9.59015         0.004077     -0.012156     -0.036280
      1.56995      3.22545     14.40873         0.005148      0.019997      0.058166
      8.84139      6.87914      4.84269         0.004547     -0.000154      0.011703
 -----------------------------------------------------------------------------------
    total drift:                                0.275512      0.366709      0.059854


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07258636 eV

  energy  without entropy=    -1008.07258636  energy(sigma->0) =    -1008.07258636
 
 d Force = 0.1290284E-03[ 0.135E-03, 0.123E-03]  d Energy = 0.1265333E-03 0.250E-05
 d Force = 0.3019322E-02[ 0.301E-02, 0.303E-02]  d Ewald  =-0.2569778E-03 0.328E-02


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


    POTLOK:  cpu time      2.2796: real time      2.2859


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


 stress matrix after NEB project (eV)
      1.18222     -0.00089     -0.17094
     -0.00278      2.24842      0.19144
     -0.17205      0.19352      0.74544
  FORCES: max atom, RMS     0.266427    0.086454
  FORCE total and by dimension    0.902610    0.252807
  Stress total and by dimension    2.672385    2.248418


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


    WAVPRE:  cpu time      0.0187: real time      0.0189
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45324.82 KBytes
  max/ min on nodes  :       1566.23        980.75

    ORTHCH:  cpu time      0.1641: real time      0.1648
    POTLOK:  cpu time      2.3099: real time      2.3162
    EDDIAG:  cpu time      0.4967: real time      0.4978
     LOOP+:  cpu time     36.6426: real time     36.8093


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      3.0383: real time      3.0468
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0458: real time      3.0544

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.1210888E-03  (-0.2701420E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2135353 magnetization      -0.0144385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.59069804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44152358
  PAW double counting   =     84490.44907621   -91925.42587640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.73665973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270001 eV

  energy without entropy =    -1008.07270001  energy(sigma->0) =    -1008.07270001


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




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


    TRIAL :  cpu time      2.1023: real time      2.1085
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1035: real time      2.1098

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1070832E-05  (-0.1070980E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2135353 magnetization      -0.0144385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.59069804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44152358
  PAW double counting   =     84490.44907621   -91925.42587640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.73666080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270108 eV

  energy without entropy =    -1008.07270108  energy(sigma->0) =    -1008.07270108


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




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


    TRIAL :  cpu time      1.7332: real time      1.7379
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7344: real time      1.7392

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.1394656E-06  (-0.1383496E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2135353 magnetization      -0.0144385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.59069804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44152358
  PAW double counting   =     84490.44907621   -91925.42587640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.73666094
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270122 eV

  energy without entropy =    -1008.07270122  energy(sigma->0) =    -1008.07270122


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      1.6080: real time      1.6128
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6093: real time      1.6140

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.7156632E-07  (-0.7118223E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2135353 magnetization      -0.0144385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.59069804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44152358
  PAW double counting   =     84490.44907621   -91925.42587640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.73666101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270129 eV

  energy without entropy =    -1008.07270129  energy(sigma->0) =    -1008.07270129


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5855: real time      1.5900
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      1.7369: real time      1.7422

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.4656613E-07  (-0.4685156E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2088271 magnetization      -0.0144265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.59069804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44152358
  PAW double counting   =     84490.44907621   -91925.42587640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.73666106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270134 eV

  energy without entropy =    -1008.07270134  energy(sigma->0) =    -1008.07270134


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4533
    SETDIJ:  cpu time      1.7798: real time      1.7847
    TRIAL :  cpu time      1.8949: real time      1.9005
    CORREC:  cpu time      3.1372: real time      3.1460
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4150: real time      7.4363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6223377E-04  (-0.9963412E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2097413 magnetization      -0.0144265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66218.57863328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37558271
  PAW double counting   =     84493.19115976   -91928.16761205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.68307062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07263910 eV

  energy without entropy =    -1008.07263910  energy(sigma->0) =    -1008.07263910


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4449: real time      0.4463
    SETDIJ:  cpu time      1.8614: real time      1.8664
    TRIAL :  cpu time      1.8679: real time      1.8735
    CORREC:  cpu time      2.6931: real time      2.7006
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.0192: real time      7.0394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333923E-04  ( 0.1091839E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2106709 magnetization      -0.0144258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66218.74662871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38265465
  PAW double counting   =     84493.28278997   -91928.33520867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.44619406
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07265244 eV

  energy without entropy =    -1008.07265244  energy(sigma->0) =    -1008.07265244


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4494
    SETDIJ:  cpu time      1.8660: real time      1.8710
    TRIAL :  cpu time      1.8953: real time      1.9010
    CORREC:  cpu time      3.1938: real time      3.2031
    CHARGE:  cpu time      0.1607: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.5648: real time      7.5867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603236E-04  (-0.5883705E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2121847 magnetization      -0.0144199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66218.90962578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39450217
  PAW double counting   =     84492.64267510   -91927.66095071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.32921364
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07267847 eV

  energy without entropy =    -1008.07267847  energy(sigma->0) =    -1008.07267847


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




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


    POTLOK:  cpu time      0.4653: real time      0.4666
    SETDIJ:  cpu time      1.8510: real time      1.8561
    TRIAL :  cpu time      1.8847: real time      1.8903
    CORREC:  cpu time      3.1985: real time      3.2075
    EDDIAG:  cpu time      0.4922: real time      0.4937
    CHARGE:  cpu time      0.1527: real time      0.1532
    --------------------------------------------
      LOOP:  cpu time      8.0452: real time      8.0686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6737610E-05  (-0.4596316E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2117647 magnetization      -0.0144202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.89247671
  Ewald energy   TEWEN  =     -3248.37938394
  -Hartree energ DENC   =    -66219.16514597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40905299
  PAW double counting   =     84492.28118383   -91927.34915829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.03855215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07268521 eV

  energy without entropy =    -1008.07268521  energy(sigma->0) =    -1008.07268521


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


  average scaling for gradient   0.7330


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.7368       2 -53.8351       3 -54.1382       4 -54.1976       5 -52.6753
       6 -51.6965       7 -51.7705       8 -52.0441       9 -51.6405      10-106.2504
      11-105.8506      12-105.5173      13-106.3022      14-105.4509      15-106.0132
      16-104.7824      17-105.6661      18-105.3089      19-105.6062      20-105.7281
      21-105.4996      22-104.6399      23-105.5471      24 -84.9089      25 -85.6244
      26 -85.2755      27 -86.0126      28 -85.3078      29 -84.3908      30 -85.1481
      31 -85.2206      32 -86.0691      33 -85.4404      34 -85.5536      35 -84.9966
      36 -85.0349      37 -85.4799      38-125.3158      39-125.6480      40-126.2793
      41-123.5356      42-125.4202      43-126.7744      44-125.2445      45-125.5807
      46-125.9300      47-125.4407      48-125.3908      49-123.8342      50-124.0760
      51-126.8397      52-123.4166      53-125.6141      54-125.2878      55-125.7270
      56-125.0497      57-125.7531      58-125.4001      59-123.3987      60-125.3315
      61-126.7228      62-123.8805      63-125.8170      64-125.4065      65-123.3725
      66-126.2954      67-123.7191      68-125.2977      69-125.4877      70-126.7230
      71-125.3202      72-125.5960      73-125.5464      74-125.0552      75-125.6163
      76-125.4523      77-125.0453      78-125.9636      79-125.8773      80-125.5525
      81-125.4758      82-125.7327      83-125.1153      84-125.1698      85-125.4612
      86-125.0684      87-125.0939      88-124.5619      89-125.3078      90-125.5733
      91-125.0630      92-125.2916      93-126.7032      94-125.2530      95-123.9046
      96-125.8676      97-125.4843      98-125.4002      99-123.6105     100-123.6062
     101-123.7734     102-126.2911     103-123.6726     104-125.4380     105-126.5171
     106-126.5346     107-125.9427     108-125.4959     109-124.8846
 
 
 
 E-fermi :  -0.4720     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4720274348

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1440      1.00000
      2    -140.0840      1.00000
      3    -139.7831      1.00000
      4    -138.6159      1.00000
      5    -137.9833      1.00000
      6    -137.7071      1.00000
      7    -137.6296      1.00000
      8    -137.5769      1.00000
      9    -115.1050      1.00000
     10    -107.1266      1.00000
     11    -107.0759      1.00000
     12    -106.8379      1.00000
     13    -106.6762      1.00000
     14    -106.5514      1.00000
     15    -106.4907      1.00000
     16    -106.4303      1.00000
     17    -106.3718      1.00000
     18    -106.3403      1.00000
     19    -106.3231      1.00000
     20    -106.2742      1.00000
     21    -106.1327      1.00000
     22    -105.6071      1.00000
     23    -105.4616      1.00000
     24     -94.3946      1.00000
     25     -94.3783      1.00000
     26     -94.3351      1.00000
     27     -94.3151      1.00000
     28     -94.3102      1.00000
     29     -94.2543      1.00000
     30     -94.0232      1.00000
     31     -94.0100      1.00000
     32     -93.9627      1.00000
     33     -92.8755      1.00000
     34     -92.8409      1.00000
     35     -92.7746      1.00000
     36     -92.2276      1.00000
     37     -92.1905      1.00000
     38     -92.1733      1.00000
     39     -91.9413      1.00000
     40     -91.9204      1.00000
     41     -91.9074      1.00000
     42     -91.8874      1.00000
     43     -91.8365      1.00000
     44     -91.8310      1.00000
     45     -91.8134      1.00000
     46     -91.7734      1.00000
     47     -91.7616      1.00000
     48     -71.1077      1.00000
     49     -71.0139      1.00000
     50     -70.8762      1.00000
     51     -66.8833      1.00000
     52     -66.8505      1.00000
     53     -66.8332      1.00000
     54     -66.8185      1.00000
     55     -66.8057      1.00000
     56     -66.7894      1.00000
     57     -66.5800      1.00000
     58     -66.5621      1.00000
     59     -66.5587      1.00000
     60     -66.4190      1.00000
     61     -66.4028      1.00000
     62     -66.3904      1.00000
     63     -66.3106      1.00000
     64     -66.2830      1.00000
     65     -66.2465      1.00000
     66     -66.2442      1.00000
     67     -66.2292      1.00000
     68     -66.1866      1.00000
     69     -66.1815      1.00000
     70     -66.1624      1.00000
     71     -66.1270      1.00000
     72     -66.1262      1.00000
     73     -66.1114      1.00000
     74     -66.0972      1.00000
     75     -66.0825      1.00000
     76     -66.0756      1.00000
     77     -66.0600      1.00000
     78     -66.0562      1.00000
     79     -66.0362      1.00000
     80     -66.0277      1.00000
     81     -66.0214      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8903      1.00000
     85     -65.8627      1.00000
     86     -65.8309      1.00000
     87     -65.3797      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2308      1.00000
     91     -65.1931      1.00000
     92     -65.1468      1.00000
     93     -25.6191      1.00000
     94     -25.3030      1.00000
     95     -25.0412      1.00000
     96     -24.9852      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6911      1.00000
    100     -24.6505      1.00000
    101     -24.5480      1.00000
    102     -24.3981      1.00000
    103     -24.3527      1.00000
    104     -24.3315      1.00000
    105     -24.1602      1.00000
    106     -23.8726      1.00000
    107     -23.4677      1.00000
    108     -23.3196      1.00000
    109     -23.2451      1.00000
    110     -23.1699      1.00000
    111     -22.9448      1.00000
    112     -22.9054      1.00000
    113     -22.7881      1.00000
    114     -22.7739      1.00000
    115     -22.6680      1.00000
    116     -22.6509      1.00000
    117     -22.6169      1.00000
    118     -22.5861      1.00000
    119     -22.5003      1.00000
    120     -22.4786      1.00000
    121     -22.3646      1.00000
    122     -22.3314      1.00000
    123     -22.3167      1.00000
    124     -22.2815      1.00000
    125     -22.2349      1.00000
    126     -22.2184      1.00000
    127     -22.1693      1.00000
    128     -22.1466      1.00000
    129     -22.1361      1.00000
    130     -22.0604      1.00000
    131     -22.0466      1.00000
    132     -22.0319      1.00000
    133     -22.0211      1.00000
    134     -22.0035      1.00000
    135     -21.9828      1.00000
    136     -21.9688      1.00000
    137     -21.9553      1.00000
    138     -21.9407      1.00000
    139     -21.9206      1.00000
    140     -21.8896      1.00000
    141     -21.8604      1.00000
    142     -21.8528      1.00000
    143     -21.8095      1.00000
    144     -21.7972      1.00000
    145     -21.7525      1.00000
    146     -21.7232      1.00000
    147     -21.6788      1.00000
    148     -21.6419      1.00000
    149     -21.6368      1.00000
    150     -21.5456      1.00000
    151     -21.5209      1.00000
    152     -20.8179      1.00000
    153     -20.5514      1.00000
    154     -20.5414      1.00000
    155     -20.3990      1.00000
    156     -20.1166      1.00000
    157     -20.0796      1.00000
    158     -19.8955      1.00000
    159     -19.8585      1.00000
    160     -19.8199      1.00000
    161     -19.8064      1.00000
    162     -19.7063      1.00000
    163     -19.6560      1.00000
    164     -19.4916      1.00000
    165     -14.0724      1.00000
    166     -13.2953      1.00000
    167     -13.2126      1.00000
    168     -12.9744      1.00000
    169     -12.6830      1.00000
    170     -12.4119      1.00000
    171     -12.2328      1.00000
    172     -12.1705      1.00000
    173     -12.0777      1.00000
    174     -11.8623      1.00000
    175     -11.8036      1.00000
    176     -11.6898      1.00000
    177     -11.6537      1.00000
    178     -11.4145      1.00000
    179     -11.1464      1.00000
    180     -10.7974      1.00000
    181     -10.7610      1.00000
    182     -10.7188      1.00000
    183     -10.5867      1.00000
    184     -10.4449      1.00000
    185     -10.3493      1.00000
    186     -10.2456      1.00000
    187     -10.1859      1.00000
    188     -10.0866      1.00000
    189     -10.0546      1.00000
    190      -9.9545      1.00000
    191      -9.8797      1.00000
    192      -9.7928      1.00000
    193      -9.7604      1.00000
    194      -9.6491      1.00000
    195      -9.6042      1.00000
    196      -9.4637      1.00000
    197      -9.4181      1.00000
    198      -9.3776      1.00000
    199      -9.3186      1.00000
    200      -9.2898      1.00000
    201      -9.2478      1.00000
    202      -9.2105      1.00000
    203      -9.1510      1.00000
    204      -9.0880      1.00000
    205      -9.0291      1.00000
    206      -8.9995      1.00000
    207      -8.9748      1.00000
    208      -8.9162      1.00000
    209      -8.8760      1.00000
    210      -8.8584      1.00000
    211      -8.8282      1.00000
    212      -8.7997      1.00000
    213      -8.7359      1.00000
    214      -8.6930      1.00000
    215      -8.6392      1.00000
    216      -8.6020      1.00000
    217      -8.4925      1.00000
    218      -8.4867      1.00000
    219      -8.4367      1.00000
    220      -8.4091      1.00000
    221      -8.3193      1.00000
    222      -8.2301      1.00000
    223      -8.1483      1.00000
    224      -7.8830      1.00000
    225      -7.6777      1.00000
    226      -7.5349      1.00000
    227      -7.4779      1.00000
    228      -7.4552      1.00000
    229      -7.4307      1.00000
    230      -7.3035      1.00000
    231      -7.2841      1.00000
    232      -7.1869      1.00000
    233      -7.1411      1.00000
    234      -7.0794      1.00000
    235      -7.0376      1.00000
    236      -6.9196      1.00000
    237      -6.8960      1.00000
    238      -6.8679      1.00000
    239      -6.7464      1.00000
    240      -6.7373      1.00000
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    242      -6.6815      1.00000
    243      -6.6390      1.00000
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    250      -6.4689      1.00000
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    255      -6.3482      1.00000
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    260      -6.1515      1.00000
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    263      -6.0810      1.00000
    264      -6.0473      1.00000
    265      -5.9873      1.00000
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    289      -5.2997      1.00000
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    293      -5.1971      1.00000
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    295      -5.1799      1.00000
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    298      -5.1175      1.00000
    299      -5.1042      1.00000
    300      -5.0910      1.00000
    301      -5.0618      1.00000
    302      -5.0442      1.00000
    303      -4.9812      1.00000
    304      -4.9563      1.00000
    305      -4.9152      1.00000
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    307      -4.8505      1.00000
    308      -4.7682      1.00000
    309      -4.7298      1.00000
    310      -4.7098      1.00000
    311      -4.6654      1.00000
    312      -4.6477      1.00000
    313      -4.6299      1.00000
    314      -4.5745      1.00000
    315      -4.5401      1.00000
    316      -4.5130      1.00000
    317      -4.4907      1.00000
    318      -4.4580      1.00000
    319      -4.4396      1.00000
    320      -4.4237      1.00000
    321      -4.3726      1.00000
    322      -4.3259      1.00000
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    369      -2.9471      1.00000
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    375      -2.6572      1.00000
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    379      -2.1759      1.00000
    380      -2.0652      1.00000
    381      -1.5310      1.00000
    382      -1.4502      1.00000
    383      -1.1464      1.00000
    384      -0.9079      1.00000
    385      -0.8589      1.00000
    386       1.3207      0.00000
    387       3.1863      0.00000
    388       3.7872      0.00000
    389       4.1479      0.00000
    390       4.2429      0.00000
    391       4.5716      0.00000
    392       4.6591      0.00000
    393       4.7291      0.00000
    394       4.8401      0.00000
    395       4.9502      0.00000
    396       5.0827      0.00000
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    398       5.2509      0.00000
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    400       5.4146      0.00000
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    409       6.0294      0.00000
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    411       6.1662      0.00000
    412       6.2242      0.00000
    413       6.2725      0.00000
    414       6.2797      0.00000
    415       6.2951      0.00000
    416       6.3953      0.00000
    417       6.4497      0.00000
    418       6.4668      0.00000
    419       6.5017      0.00000
    420       6.5467      0.00000
    421       6.6235      0.00000
    422       6.6463      0.00000
    423       6.6827      0.00000
    424       6.6951      0.00000
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    450       7.4370      0.00000
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    478       8.1491      0.00000
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    520       9.4647      0.00000
 Fermi energy:        -0.4720274348

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1440      1.00000
      2    -140.0840      1.00000
      3    -139.7831      1.00000
      4    -138.6159      1.00000
      5    -137.9834      1.00000
      6    -137.7071      1.00000
      7    -137.6297      1.00000
      8    -137.5769      1.00000
      9    -115.1053      1.00000
     10    -107.1266      1.00000
     11    -107.0759      1.00000
     12    -106.8379      1.00000
     13    -106.6762      1.00000
     14    -106.5514      1.00000
     15    -106.4922      1.00000
     16    -106.4303      1.00000
     17    -106.3719      1.00000
     18    -106.3403      1.00000
     19    -106.3231      1.00000
     20    -106.2742      1.00000
     21    -106.1327      1.00000
     22    -105.6071      1.00000
     23    -105.4617      1.00000
     24     -94.3946      1.00000
     25     -94.3783      1.00000
     26     -94.3351      1.00000
     27     -94.3151      1.00000
     28     -94.3102      1.00000
     29     -94.2543      1.00000
     30     -94.0232      1.00000
     31     -94.0100      1.00000
     32     -93.9627      1.00000
     33     -92.8755      1.00000
     34     -92.8409      1.00000
     35     -92.7744      1.00000
     36     -92.2277      1.00000
     37     -92.1906      1.00000
     38     -92.1736      1.00000
     39     -91.9413      1.00000
     40     -91.9204      1.00000
     41     -91.9074      1.00000
     42     -91.8874      1.00000
     43     -91.8365      1.00000
     44     -91.8311      1.00000
     45     -91.8135      1.00000
     46     -91.7735      1.00000
     47     -91.7617      1.00000
     48     -71.1082      1.00000
     49     -71.0142      1.00000
     50     -70.8764      1.00000
     51     -66.8833      1.00000
     52     -66.8505      1.00000
     53     -66.8332      1.00000
     54     -66.8185      1.00000
     55     -66.8057      1.00000
     56     -66.7894      1.00000
     57     -66.5800      1.00000
     58     -66.5621      1.00000
     59     -66.5587      1.00000
     60     -66.4190      1.00000
     61     -66.4028      1.00000
     62     -66.3904      1.00000
     63     -66.3106      1.00000
     64     -66.2830      1.00000
     65     -66.2465      1.00000
     66     -66.2463      1.00000
     67     -66.2328      1.00000
     68     -66.1866      1.00000
     69     -66.1830      1.00000
     70     -66.1624      1.00000
     71     -66.1269      1.00000
     72     -66.1262      1.00000
     73     -66.1114      1.00000
     74     -66.0972      1.00000
     75     -66.0825      1.00000
     76     -66.0756      1.00000
     77     -66.0608      1.00000
     78     -66.0562      1.00000
     79     -66.0362      1.00000
     80     -66.0277      1.00000
     81     -66.0214      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8904      1.00000
     85     -65.8627      1.00000
     86     -65.8309      1.00000
     87     -65.3797      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2317      1.00000
     91     -65.1929      1.00000
     92     -65.1469      1.00000
     93     -25.6193      1.00000
     94     -25.3032      1.00000
     95     -25.0412      1.00000
     96     -24.9852      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6913      1.00000
    100     -24.6510      1.00000
    101     -24.5485      1.00000
    102     -24.3981      1.00000
    103     -24.3546      1.00000
    104     -24.3323      1.00000
    105     -24.1602      1.00000
    106     -23.8726      1.00000
    107     -23.6757      1.00000
    108     -23.3243      1.00000
    109     -23.2452      1.00000
    110     -23.1707      1.00000
    111     -22.9452      1.00000
    112     -22.9062      1.00000
    113     -22.7883      1.00000
    114     -22.7746      1.00000
    115     -22.6697      1.00000
    116     -22.6525      1.00000
    117     -22.6171      1.00000
    118     -22.5881      1.00000
    119     -22.5008      1.00000
    120     -22.4786      1.00000
    121     -22.3646      1.00000
    122     -22.3315      1.00000
    123     -22.3168      1.00000
    124     -22.2821      1.00000
    125     -22.2350      1.00000
    126     -22.2186      1.00000
    127     -22.1709      1.00000
    128     -22.1468      1.00000
    129     -22.1383      1.00000
    130     -22.0635      1.00000
    131     -22.0467      1.00000
    132     -22.0355      1.00000
    133     -22.0321      1.00000
    134     -22.0035      1.00000
    135     -21.9879      1.00000
    136     -21.9705      1.00000
    137     -21.9589      1.00000
    138     -21.9413      1.00000
    139     -21.9211      1.00000
    140     -21.8900      1.00000
    141     -21.8750      1.00000
    142     -21.8529      1.00000
    143     -21.8382      1.00000
    144     -21.8173      1.00000
    145     -21.8090      1.00000
    146     -21.7770      1.00000
    147     -21.7525      1.00000
    148     -21.6932      1.00000
    149     -21.6583      1.00000
    150     -21.6068      1.00000
    151     -21.5564      1.00000
    152     -20.8195      1.00000
    153     -20.5544      1.00000
    154     -20.5427      1.00000
    155     -20.3994      1.00000
    156     -20.1170      1.00000
    157     -20.0833      1.00000
    158     -19.8957      1.00000
    159     -19.8581      1.00000
    160     -19.8204      1.00000
    161     -19.8075      1.00000
    162     -19.7090      1.00000
    163     -19.6563      1.00000
    164     -19.4929      1.00000
    165     -14.0730      1.00000
    166     -13.2955      1.00000
    167     -13.2127      1.00000
    168     -12.9750      1.00000
    169     -12.6846      1.00000
    170     -12.4143      1.00000
    171     -12.2332      1.00000
    172     -12.1705      1.00000
    173     -12.0802      1.00000
    174     -11.8634      1.00000
    175     -11.8064      1.00000
    176     -11.6925      1.00000
    177     -11.6576      1.00000
    178     -11.4283      1.00000
    179     -11.4147      1.00000
    180     -10.8198      1.00000
    181     -10.7646      1.00000
    182     -10.7190      1.00000
    183     -10.5948      1.00000
    184     -10.4520      1.00000
    185     -10.3507      1.00000
    186     -10.2465      1.00000
    187     -10.2029      1.00000
    188     -10.1007      1.00000
    189     -10.0618      1.00000
    190      -9.9578      1.00000
    191      -9.8816      1.00000
    192      -9.7937      1.00000
    193      -9.7619      1.00000
    194      -9.6496      1.00000
    195      -9.6049      1.00000
    196      -9.4650      1.00000
    197      -9.4213      1.00000
    198      -9.3790      1.00000
    199      -9.3204      1.00000
    200      -9.3014      1.00000
    201      -9.2501      1.00000
    202      -9.2114      1.00000
    203      -9.1526      1.00000
    204      -9.0896      1.00000
    205      -9.0307      1.00000
    206      -9.0014      1.00000
    207      -8.9755      1.00000
    208      -8.9264      1.00000
    209      -8.8806      1.00000
    210      -8.8589      1.00000
    211      -8.8328      1.00000
    212      -8.8102      1.00000
    213      -8.7393      1.00000
    214      -8.7114      1.00000
    215      -8.6429      1.00000
    216      -8.6166      1.00000
    217      -8.6019      1.00000
    218      -8.4931      1.00000
    219      -8.4451      1.00000
    220      -8.4095      1.00000
    221      -8.3202      1.00000
    222      -8.2702      1.00000
    223      -8.2305      1.00000
    224      -7.8995      1.00000
    225      -7.6806      1.00000
    226      -7.5378      1.00000
    227      -7.4842      1.00000
    228      -7.4569      1.00000
    229      -7.4354      1.00000
    230      -7.3443      1.00000
    231      -7.2918      1.00000
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    234      -7.1040      1.00000
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    236      -7.0228      1.00000
    237      -6.9010      1.00000
    238      -6.8811      1.00000
    239      -6.8657      1.00000
    240      -6.7404      1.00000
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    242      -6.6991      1.00000
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    244      -6.6155      1.00000
    245      -6.5873      1.00000
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    248      -6.4950      1.00000
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    250      -6.4756      1.00000
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    253      -6.3828      1.00000
    254      -6.3804      1.00000
    255      -6.3524      1.00000
    256      -6.3391      1.00000
    257      -6.3052      1.00000
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    259      -6.2216      1.00000
    260      -6.1613      1.00000
    261      -6.1198      1.00000
    262      -6.0948      1.00000
    263      -6.0866      1.00000
    264      -6.0587      1.00000
    265      -6.0074      1.00000
    266      -5.9699      1.00000
    267      -5.9408      1.00000
    268      -5.9178      1.00000
    269      -5.8956      1.00000
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    271      -5.8419      1.00000
    272      -5.8170      1.00000
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    289      -5.3040      1.00000
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    296      -5.1650      1.00000
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    300      -5.1007      1.00000
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    468       7.8777      0.00000
    469       7.9039      0.00000
    470       7.9393      0.00000
    471       7.9523      0.00000
    472       8.0009      0.00000
    473       8.0543      0.00000
    474       8.0584      0.00000
    475       8.0716      0.00000
    476       8.0908      0.00000
    477       8.1083      0.00000
    478       8.1405      0.00000
    479       8.1987      0.00000
    480       8.2252      0.00000
    481       8.2716      0.00000
    482       8.2922      0.00000
    483       8.3171      0.00000
    484       8.3502      0.00000
    485       8.3828      0.00000
    486       8.4281      0.00000
    487       8.4364      0.00000
    488       8.4512      0.00000
    489       8.4914      0.00000
    490       8.5497      0.00000
    491       8.5824      0.00000
    492       8.6030      0.00000
    493       8.6279      0.00000
    494       8.6479      0.00000
    495       8.6722      0.00000
    496       8.6970      0.00000
    497       8.7107      0.00000
    498       8.7569      0.00000
    499       8.7903      0.00000
    500       8.8018      0.00000
    501       8.8381      0.00000
    502       8.8495      0.00000
    503       8.9150      0.00000
    504       8.9432      0.00000
    505       8.9679      0.00000
    506       9.0188      0.00000
    507       9.0328      0.00000
    508       9.0641      0.00000
    509       9.0832      0.00000
    510       9.1327      0.00000
    511       9.1601      0.00000
    512       9.2024      0.00000
    513       9.2273      0.00000
    514       9.2543      0.00000
    515       9.2843      0.00000
    516       9.3416      0.00000
    517       9.3625      0.00000
    518       9.4068      0.00000
    519       9.4144      0.00000
    520       9.4508      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
-79.877  16.282 -16.442  -0.078   0.101  -0.124  -0.067   0.090
 16.282   3.730  -6.552   0.012  -0.015   0.018   0.009  -0.014
-16.442  -6.552  15.557  -0.006   0.026  -0.025  -0.004   0.009
 -0.078   0.012  -0.006 -74.003  -0.022  -0.024 -64.505  -0.023
  0.101  -0.015   0.026  -0.022 -74.042   0.008  -0.023 -64.548
 -0.124   0.018  -0.025  -0.024   0.008 -73.972  -0.010   0.002
 -0.067   0.009  -0.004 -64.505  -0.023  -0.010 -56.279  -0.024
  0.090  -0.014   0.009  -0.023 -64.548   0.002  -0.024 -56.324
 -0.109   0.016  -0.010  -0.010   0.002 -64.481  -0.000  -0.002
 -0.040   0.004  -0.018   8.063   0.033  -0.108   4.566   0.039
  0.062  -0.011  -0.023   0.033   8.133   0.046   0.039   4.649
 -0.069   0.012   0.007  -0.108   0.046   8.091  -0.117   0.050
 -0.014   0.052  -0.039  -0.093  -0.001  -0.063  -0.079  -0.001
 -0.028  -0.017   0.015   0.077  -0.075  -0.001   0.066  -0.068
 -0.039  -0.018   0.014   0.031   0.093   0.055   0.026   0.081
  0.003  -0.022   0.017  -0.001  -0.102   0.080  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.104   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.060   0.045   0.000  -0.055   0.040
 -0.012   0.006   0.080  -0.031  -0.067  -0.043  -0.026  -0.062
 -0.048   0.010   0.081   0.000   0.071  -0.058   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.036   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.034   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.032   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.000   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.877  16.282 -16.442  -0.078   0.101  -0.124  -0.067   0.090
 16.282   3.730  -6.552   0.012  -0.015   0.018   0.009  -0.014
-16.442  -6.552  15.557  -0.006   0.026  -0.025  -0.004   0.009
 -0.078   0.012  -0.006 -74.003  -0.022  -0.025 -64.505  -0.023
  0.101  -0.015   0.026  -0.022 -74.043   0.008  -0.023 -64.549
 -0.124   0.018  -0.025  -0.025   0.008 -73.973  -0.010   0.002
 -0.067   0.009  -0.004 -64.505  -0.023  -0.010 -56.279  -0.024
  0.090  -0.014   0.009  -0.023 -64.549   0.002  -0.024 -56.324
 -0.109   0.016  -0.010  -0.010   0.002 -64.481  -0.000  -0.002
 -0.040   0.004  -0.018   8.063   0.033  -0.108   4.566   0.039
  0.062  -0.011  -0.023   0.033   8.133   0.046   0.039   4.648
 -0.069   0.012   0.007  -0.108   0.046   8.091  -0.118   0.050
 -0.014   0.052  -0.039  -0.093  -0.001  -0.063  -0.079  -0.001
 -0.028  -0.017   0.015   0.077  -0.075  -0.001   0.066  -0.068
 -0.039  -0.018   0.014   0.031   0.093   0.055   0.026   0.081
  0.003  -0.022   0.017  -0.001  -0.102   0.080  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.104   0.059   0.002
  0.117  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.060   0.045   0.000  -0.055   0.040
 -0.012   0.006   0.080  -0.031  -0.067  -0.043  -0.026  -0.062
 -0.048   0.010   0.081   0.000   0.071  -0.058   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.036   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.034   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.032   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.000   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.002
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.051   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.075   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.051   0.075  -0.070   0.001  -0.002   0.001   1.874   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.002  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.046   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.074   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0067: real time      0.0068
    FORNL :  cpu time      0.3003: real time      0.3010
    STRESS:  cpu time      2.8198: real time      2.8278
    FORCOR:  cpu time      0.4193: real time      0.4203
    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   963.89248   963.89248   963.89248
  Ewald   -2271.48980  1521.88828 -2499.11574  2400.20557 -2562.06612  1568.62353
  Hartree 20945.90742 24325.16643 20948.01548  2096.44731 -2405.58139  1608.02661
  E(xc)   -4579.89949 -4580.07601 -4578.92127     0.25277    -0.14050     0.22293
  Local  -34023.45940-41192.41090-33828.06460 -4479.97886  4967.76415 -3188.99529
  n-local   434.39027   438.75980   423.41407    -5.55955    10.30058     3.34311
  augment  3757.75561  3756.85065  3762.22292    -3.55184     0.49556     2.86342
  Kinetic 14774.22395 14768.30366 14809.47226    -7.85363   -10.56502     5.75364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32105     2.37439     0.91560    -0.03824     0.20727    -0.16206
  in kB       0.89126     1.60191     0.61772    -0.02580     0.13984    -0.10933
  external pressure =        1.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.79
      direct lattice vectors                 reciprocal lattice vectors
    13.746123252  0.007702879  0.056260335     0.072726316  0.042261955 -0.000541161
    -6.871429322 11.825056315  0.030048424    -0.000045487  0.084540933 -0.000461019
     0.062377655  0.079680804 14.605580329    -0.000280046 -0.000336720  0.068470015

  length of vectors
    13.746240541 13.676600480 14.605930876     0.084115889  0.084542202  0.068471415


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.905E+01 0.785E+01 -.676E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.974E+02 0.610E+02   -.174E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.171E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.863E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.554E+00 0.363E+00 -.687E+00
   0.589E+02 -.413E+01 0.293E+03   -.644E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.336E+00 -.203E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.305E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.860E+00 -.493E+00 -.621E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.268E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.469E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.466E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.816E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.211E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.118E+00 -.648E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.329E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.898E+00 -.582E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.846E+01 0.179E+03   0.504E+02 0.836E+01 -.181E+03   0.222E+00 0.147E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.480E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.765E+00 0.493E+00 0.638E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.960E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.857E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.615E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.202E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.795E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.487E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.186E+01 -.254E+02 0.797E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.954E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.999E+01 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.789E+01 -.354E+01
   -.589E+02 0.837E+01 -.301E+03   0.392E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.572E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.696E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.228E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.403E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.667E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.894E+01
   0.634E+02 -.150E+03 -.345E+03   -.417E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.507E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.782E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.593E+02 -.852E+01 0.465E+03   0.364E+02 0.713E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.389E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.310E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.932E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.125E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.833E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.252E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.847E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.736E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.944E+01 -.659E+02   -.294E+03 -.194E+02 0.430E+02   0.681E+01 0.998E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.441E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.928E+00 0.156E+02 -.802E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.822E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.566E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.804E+01 0.530E+02   -.654E-12 -.210E-11 -.178E-11   0.137E+02 0.845E+01 -.531E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20488      7.04444      0.25208         0.013517     -0.023777     -0.002268
      1.53344      5.23760     11.36129        -0.055700     -0.048608      0.007933
      8.43410      1.25371      6.43842        -0.043220     -0.077396     -0.013857
     -1.53465     10.62824      8.23072         0.033408      0.064840      0.011533
      5.57478      6.36576      2.38187         0.097834      0.021119     -0.192648
     -3.03333      8.01034      8.13659        -0.022816      0.017255     -0.005216
      3.75653      4.09977      3.43088        -0.001116     -0.073653      0.029633
      3.17695      7.85483     11.31377         0.021999      0.016421      0.042827
      9.90361      3.94009      6.61356         0.007448     -0.029598     -0.022937
      3.23093      0.10470     13.11026         0.008873      0.014841     -0.006192
     12.20516      2.80467     13.10650         0.007969      0.027155     -0.015846
      5.31256      9.28815     13.09416         0.048078      0.018700      0.017026
      8.36633      9.19345      1.67336         0.001186     -0.020729     -0.029147
      1.55948      2.76139      1.52990         0.024311      0.028151      0.002676
     10.61317      0.02633      1.63799         0.005962     -0.007001     -0.025119
     -1.53078      5.28211      8.17843         0.006073      0.001499      0.010679
      3.12236      7.83592      8.23784         0.023516      0.029121      0.018689
      9.94051      3.93870      3.41520         0.017928      0.002584      0.055427
      5.26249      1.34781      3.46504         0.020599      0.008086      0.010162
      1.60413     10.62101     11.29047         0.001289     -0.020615      0.007713
     -3.00817      8.06013     11.33214        -0.022837      0.014776     -0.019543
      8.45005      6.61610      6.54102        -0.013115     -0.002382     -0.000945
      3.73743      4.06102      6.46210        -0.009164     -0.024489      0.001210
     -1.51902      2.71004      1.64374        -0.004993      0.061857     -0.033805
     -1.48298     10.72482     11.38334        -0.039705      0.087188     -0.001722
     -1.48459      5.33744     11.41590         0.031023      0.008534      0.068907
      5.36907      1.30316      6.53986         0.100355     -0.115328      0.081130
      5.33719      9.26980      1.72213         0.042644     -0.161421     -0.193342
      5.30324      6.74258      6.37633         0.077279      0.014229     -0.018566
      3.14854      0.05239      1.50851         0.045729      0.052702     -0.066534
      1.51414      5.14660      8.23074        -0.156683     -0.082464      0.047526
      1.53171     10.61524      8.18847        -0.149899      0.223360     -0.003559
      8.33512      1.22735      3.31831        -0.029617      0.009711      0.054669
      8.42021      9.18106     13.10960        -0.044172      0.021992     -0.089142
      8.41904      6.59181      3.43061         0.019628     -0.087722      0.043823
     10.64564      0.13316     13.05887         0.020821     -0.003182     -0.039865
      1.51588      2.75195     12.97741        -0.098799      0.010561     -0.104766
     11.74926      1.28686      1.99132         0.007738     -0.010205      0.005347
     -1.93542      9.35777     11.84491        -0.015587     -0.031109      0.022110
      0.01067      5.49322     11.89129        -0.033252      0.007248      0.004681
     -1.86944      6.93560      7.89068         0.022063      0.009797     -0.023519
      1.94103      6.57540      7.93723         0.025235      0.058736     -0.026223
      6.87523      1.54019      6.86934        -0.080113      0.006524     -0.003119
      4.85923     10.93893     12.74984        -0.027049      0.064591     -0.008966
      6.76071      9.74453      2.04458        -0.016862     -0.013572      0.005161
     -4.74464     10.57988     13.07294        -0.004529     -0.032412      0.004700
      8.79435      2.63856      3.04625        -0.001118      0.005002     -0.016181
      4.92448      5.31474      6.80621        -0.005678     -0.010061      0.018383
      4.95037      3.00729      3.43293        -0.023732      0.046534      0.004306
      2.02035      8.98202     11.37050         0.005929     -0.016849     -0.003073
      0.03304     10.37537      7.83152         0.098500     -0.014053      0.001989
      8.69314      4.95583      6.89705        -0.031417     -0.014711      0.016617
      0.09084      2.45041     12.52454         0.073060      0.016124      0.022269
      1.99024      1.04318      1.58054         0.005220     -0.027914      0.004639
      6.87559      6.37792      3.43704         0.011405      0.011048      0.016435
     11.34613      3.72663      2.41347         0.028348     -0.023189     -0.011523
     -2.37206     11.81144     11.96350         0.044661     -0.032301     -0.037787
     -2.09567      4.19909     12.20920        -0.026707      0.004326     -0.000678
     11.15971      4.14572      7.56573         0.005724      0.004117      0.017923
      4.36829      7.77932      7.01247        -0.034356      0.024829      0.012724
      4.88864      0.24336      7.56732        -0.001295      0.063608     -0.043083
      4.35414      8.12436     12.35177        -0.081184     -0.060631     -0.076600
      5.03336      7.95829      2.47732        -0.004260      0.067636     -0.024381
      4.19693      0.32309      2.56875        -0.027933     -0.015265     -0.013531
     -4.37191      7.75607      7.32920         0.005549     -0.001249      0.004653
      2.09096      3.88270     12.07408         0.002962     -0.050545      0.031287
      2.65393      3.76231      2.32393         0.001220     -0.003434      0.000720
      2.51475     11.69892     12.28116         0.012490      0.010508      0.006138
      8.79093      7.79232      2.56329         0.018181      0.069125     -0.038817
      2.02891     11.67993      7.18166        -0.006522     -0.070680      0.045073
      2.50610      4.13382      7.69587         0.010067     -0.020020      0.000739
     -4.47371      8.20161     12.27498         0.001363      0.003795     -0.007723
      9.18143      0.20201      2.59901         0.005643     -0.023904     -0.005925
     -0.08131      2.85774      2.11421        -0.034717     -0.005484      0.002638
     -0.04571     10.96963     11.75618        -0.003398      0.001713      0.006756
     -2.18842      6.61286     11.81288         0.011663      0.008053      0.012622
      0.12625      4.88381      7.70903         0.092273      0.015772      0.021294
      2.28575      9.35622      7.92774         0.091233     -0.174031     -0.025824
      4.60558      2.55779      6.80696        -0.041559      0.074849      0.016139
      6.99898      9.18821     12.59221         0.061149      0.007550      0.011424
      4.35511     10.31227      2.20861        -0.048216      0.055720      0.017809
      2.38783      1.54897     12.70909        -0.013861     -0.015518     -0.003668
      9.10442      5.36851      2.84680        -0.035154      0.039890     -0.002829
      6.74496      7.06056      6.73006        -0.056859     -0.009838     -0.015718
      6.89121      1.01271      2.93849         0.004822     -0.013669     -0.008585
     -2.42804      9.48902      7.64314        -0.063982     -0.074187     -0.036490
      2.46578      6.43551     11.75544         0.063212      0.080982      0.016444
      4.41570      5.56109      3.11322        -0.042667     -0.019243      0.032618
     11.14705      1.51888     12.68563        -0.027617     -0.036393     -0.004438
     -4.25258     10.46201      1.76597        -0.008936     -0.034759      0.001409
      9.34470      2.40779      6.95050         0.061020      0.076639      0.031834
     -1.60784      2.97916      0.14108        -0.001630      0.000743      0.083161
     -1.62289     10.84054      9.83185        -0.003389     -0.007926      0.051051
     -1.49447      5.04835      9.94562        -0.007370      0.009219     -0.092739
      3.72986      7.70434      9.81402        -0.009928     -0.005575     -0.023930
      5.22686      0.74549      5.14681        -0.009792     -0.012999     -0.028082
      5.19140      9.04039      0.22429         0.021117      0.020959      0.228494
      3.80734      0.11266      0.11851        -0.016977      0.012121      0.075938
     10.31639      3.92678      5.06173        -0.009008     -0.006657     -0.033702
      5.98583      5.91098      0.92456         0.004389      0.032809      0.109097
     -3.34552      8.20170      9.69809         0.012744     -0.005224      0.019501
      1.49824      4.92072      9.78077         0.004444      0.007468     -0.100891
      3.09888      4.16731      4.90002         0.018208      0.003833     -0.001304
      3.42870     11.89444     14.57957        -0.005847     -0.002518      0.039813
      8.39667      8.64752     14.58854         0.038267      0.001693      0.102073
      8.48350      0.92137      4.85457         0.001494      0.001511     -0.045430
      1.65536     11.16075      9.59017         0.000092     -0.013874     -0.041282
      1.56996      3.22546     14.40876         0.002870      0.014894      0.047548
      8.84141      6.87918      4.84270         0.002517     -0.006280      0.005942
 -----------------------------------------------------------------------------------
    total drift:                                0.246151      0.407308     -0.011067


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07268521 eV

  energy  without entropy=    -1008.07268521  energy(sigma->0) =    -1008.07268521
 
 d Force = 0.7050676E-04[ 0.670E-04, 0.741E-04]  d Energy = 0.9885611E-04-0.283E-04
 d Force = 0.1648477E-02[ 0.164E-02, 0.165E-02]  d Ewald  =-0.1537089E-03 0.180E-02


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


    POTLOK:  cpu time      2.3026: real time      2.3116


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


 stress matrix after NEB project (eV)
      1.32105     -0.03636     -0.16206
     -0.03824      2.37439      0.20519
     -0.16316      0.20727      0.91560
  FORCES: max atom, RMS     0.269020    0.081148
  FORCE total and by dimension    0.847214    0.228494
  Stress total and by dimension    2.891706    2.374393


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


    WAVPRE:  cpu time      0.0190: real time      0.0194
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1625: real time      0.1629
    POTLOK:  cpu time      2.2955: real time      2.3018
    EDDIAG:  cpu time      0.5769: real time      0.5787
     LOOP+:  cpu time     51.0292: real time     51.1787


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.5091: real time      2.5161
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.5166: real time      2.5236

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.5737321E-04  (-0.7535352E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2117647 magnetization      -0.0144202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.00467502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40134321
  PAW double counting   =     84492.19019267   -91927.21578514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.23030286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273585 eV

  energy without entropy =    -1008.07273585  energy(sigma->0) =    -1008.07273585


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




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


    TRIAL :  cpu time      2.0463: real time      2.0521
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0474: real time      2.0534

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4410540E-06  (-0.4420002E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2117647 magnetization      -0.0144202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.00467502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40134321
  PAW double counting   =     84492.19019267   -91927.21578514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.23030330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273629 eV

  energy without entropy =    -1008.07273629  energy(sigma->0) =    -1008.07273629


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




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


    TRIAL :  cpu time      1.5890: real time      1.5937
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5899: real time      1.5950

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.1499138E-06  (-0.1501825E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2117647 magnetization      -0.0144202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.00467502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40134321
  PAW double counting   =     84492.19019267   -91927.21578514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.23030345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273644 eV

  energy without entropy =    -1008.07273644  energy(sigma->0) =    -1008.07273644


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5439: real time      1.5480
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5453: real time      1.5494

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.9304495E-07  (-0.9268201E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2117647 magnetization      -0.0144202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.00467502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40134321
  PAW double counting   =     84492.19019267   -91927.21578514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.23030354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273653 eV

  energy without entropy =    -1008.07273653  energy(sigma->0) =    -1008.07273653


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5402: real time      1.5448
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      1.6911: real time      1.6984

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.6772461E-07  (-0.6806593E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2144548 magnetization      -0.0144190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.00467502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40134321
  PAW double counting   =     84492.19019267   -91927.21578514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.23030361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273660 eV

  energy without entropy =    -1008.07273660  energy(sigma->0) =    -1008.07273660


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.7715: real time      1.7764
    TRIAL :  cpu time      1.8396: real time      1.8451
    CORREC:  cpu time      3.1509: real time      3.1598
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.3571: real time      7.3779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4304165E-04  (-0.8290237E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2136951 magnetization      -0.0144187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.70906849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44023245
  PAW double counting   =     84490.86801010   -91925.95551356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.50284535
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07269356 eV

  energy without entropy =    -1008.07269356  energy(sigma->0) =    -1008.07269356


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4525
    SETDIJ:  cpu time      1.8465: real time      1.8515
    TRIAL :  cpu time      1.9059: real time      1.9116
    CORREC:  cpu time      3.2516: real time      3.2609
    EDDIAG:  cpu time      0.5450: real time      0.5463
    CHARGE:  cpu time      0.1648: real time      0.1655
    --------------------------------------------
      LOOP:  cpu time      8.1661: real time      8.1895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5923459E-05  (-0.1478176E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2134079 magnetization      -0.0144180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88896420
  Ewald energy   TEWEN  =     -3248.37931451
  -Hartree energ DENC   =    -66219.56724563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43456488
  PAW double counting   =     84490.74593289   -91925.76395858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.70848433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07269948 eV

  energy without entropy =    -1008.07269948  energy(sigma->0) =    -1008.07269948


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


  average scaling for gradient   0.8670


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6768       2 -53.8371       3 -54.1405       4 -54.2000       5 -52.6749
       6 -51.6967       7 -51.7704       8 -52.0439       9 -51.6409      10-106.2506
      11-105.8515      12-105.5196      13-106.3004      14-105.4504      15-106.0122
      16-104.7822      17-105.6644      18-105.3090      19-105.6059      20-105.7282
      21-105.4996      22-104.6402      23-105.5464      24 -84.9090      25 -85.6253
      26 -85.2776      27 -86.0144      28 -85.3080      29 -84.3927      30 -85.1485
      31 -85.2212      32 -86.0707      33 -85.4411      34 -85.5556      35 -84.9979
      36 -85.0359      37 -85.4813      38-125.3145      39-125.6472      40-126.2802
      41-123.5353      42-125.4182      43-126.7766      44-125.2460      45-125.5786
      46-125.9302      47-125.4406      48-125.3899      49-123.8339      50-124.0750
      51-126.8413      52-123.4168      53-125.6153      54-125.2868      55-125.7262
      56-125.0490      57-125.7525      58-125.4004      59-123.3984      60-125.3281
      61-126.7244      62-123.8814      63-125.8171      64-125.4054      65-123.3724
      66-126.2963      67-123.7183      68-125.2972      69-125.4864      70-126.7244
      71-125.3189      72-125.5957      73-125.5441      74-125.0540      75-125.6153
      76-125.4513      77-125.0448      78-125.9597      79-125.8752      80-125.5562
      81-125.4733      82-125.7322      83-125.1151      84-125.1697      85-125.4601
      86-125.0679      87-125.0933      88-124.5614      89-125.3084      90-125.5714
      91-125.0630      92-125.2915      93-126.7039      94-125.2522      95-123.9035
      96-125.8663      97-125.4873      98-125.3995      99-123.6101     100-123.5979
     101-123.7733     102-126.2916     103-123.6716     104-125.4361     105-126.5109
     106-126.5345     107-125.9426     108-125.4941     109-124.8847
 
 
 
 E-fermi :  -0.4718     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4718317383

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1464      1.00000
      2    -140.0863      1.00000
      3    -139.7851      1.00000
      4    -138.6156      1.00000
      5    -137.9831      1.00000
      6    -137.7070      1.00000
      7    -137.6299      1.00000
      8    -137.5773      1.00000
      9    -115.0400      1.00000
     10    -107.1248      1.00000
     11    -107.0761      1.00000
     12    -106.8369      1.00000
     13    -106.6772      1.00000
     14    -106.5515      1.00000
     15    -106.4890      1.00000
     16    -106.4300      1.00000
     17    -106.3711      1.00000
     18    -106.3426      1.00000
     19    -106.3230      1.00000
     20    -106.2737      1.00000
     21    -106.1328      1.00000
     22    -105.6069      1.00000
     23    -105.4619      1.00000
     24     -94.3971      1.00000
     25     -94.3807      1.00000
     26     -94.3374      1.00000
     27     -94.3175      1.00000
     28     -94.3127      1.00000
     29     -94.2566      1.00000
     30     -94.0252      1.00000
     31     -94.0120      1.00000
     32     -93.9647      1.00000
     33     -92.8753      1.00000
     34     -92.8406      1.00000
     35     -92.7742      1.00000
     36     -92.2274      1.00000
     37     -92.1903      1.00000
     38     -92.1732      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8877      1.00000
     43     -91.8369      1.00000
     44     -91.8313      1.00000
     45     -91.8137      1.00000
     46     -91.7739      1.00000
     47     -91.7621      1.00000
     48     -71.0441      1.00000
     49     -70.9520      1.00000
     50     -70.8146      1.00000
     51     -66.8814      1.00000
     52     -66.8487      1.00000
     53     -66.8314      1.00000
     54     -66.8186      1.00000
     55     -66.8058      1.00000
     56     -66.7896      1.00000
     57     -66.5790      1.00000
     58     -66.5612      1.00000
     59     -66.5577      1.00000
     60     -66.4199      1.00000
     61     -66.4038      1.00000
     62     -66.3914      1.00000
     63     -66.3107      1.00000
     64     -66.2832      1.00000
     65     -66.2466      1.00000
     66     -66.2424      1.00000
     67     -66.2274      1.00000
     68     -66.1863      1.00000
     69     -66.1797      1.00000
     70     -66.1622      1.00000
     71     -66.1263      1.00000
     72     -66.1259      1.00000
     73     -66.1107      1.00000
     74     -66.0996      1.00000
     75     -66.0848      1.00000
     76     -66.0755      1.00000
     77     -66.0593      1.00000
     78     -66.0561      1.00000
     79     -66.0357      1.00000
     80     -66.0300      1.00000
     81     -66.0214      1.00000
     82     -66.0117      1.00000
     83     -65.9600      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8310      1.00000
     87     -65.3796      1.00000
     88     -65.3323      1.00000
     89     -65.2919      1.00000
     90     -65.2311      1.00000
     91     -65.1934      1.00000
     92     -65.1471      1.00000
     93     -25.6201      1.00000
     94     -25.3039      1.00000
     95     -25.0416      1.00000
     96     -24.9858      1.00000
     97     -24.8894      1.00000
     98     -24.8289      1.00000
     99     -24.6916      1.00000
    100     -24.6503      1.00000
    101     -24.5481      1.00000
    102     -24.3976      1.00000
    103     -24.3528      1.00000
    104     -24.3316      1.00000
    105     -24.1598      1.00000
    106     -23.8739      1.00000
    107     -23.4673      1.00000
    108     -23.3196      1.00000
    109     -23.2468      1.00000
    110     -23.1703      1.00000
    111     -22.9452      1.00000
    112     -22.9056      1.00000
    113     -22.7881      1.00000
    114     -22.7721      1.00000
    115     -22.6673      1.00000
    116     -22.6502      1.00000
    117     -22.6173      1.00000
    118     -22.5855      1.00000
    119     -22.5005      1.00000
    120     -22.4789      1.00000
    121     -22.3650      1.00000
    122     -22.3325      1.00000
    123     -22.3168      1.00000
    124     -22.2807      1.00000
    125     -22.2348      1.00000
    126     -22.2184      1.00000
    127     -22.1690      1.00000
    128     -22.1459      1.00000
    129     -22.1357      1.00000
    130     -22.0603      1.00000
    131     -22.0469      1.00000
    132     -22.0321      1.00000
    133     -22.0206      1.00000
    134     -22.0029      1.00000
    135     -21.9826      1.00000
    136     -21.9685      1.00000
    137     -21.9551      1.00000
    138     -21.9409      1.00000
    139     -21.9200      1.00000
    140     -21.8898      1.00000
    141     -21.8600      1.00000
    142     -21.8523      1.00000
    143     -21.8103      1.00000
    144     -21.7971      1.00000
    145     -21.7521      1.00000
    146     -21.7232      1.00000
    147     -21.6784      1.00000
    148     -21.6409      1.00000
    149     -21.6362      1.00000
    150     -21.5452      1.00000
    151     -21.5209      1.00000
    152     -20.8177      1.00000
    153     -20.5509      1.00000
    154     -20.5414      1.00000
    155     -20.3990      1.00000
    156     -20.1166      1.00000
    157     -20.0793      1.00000
    158     -19.8951      1.00000
    159     -19.8578      1.00000
    160     -19.8199      1.00000
    161     -19.8005      1.00000
    162     -19.7063      1.00000
    163     -19.6560      1.00000
    164     -19.4916      1.00000
    165     -14.0733      1.00000
    166     -13.2960      1.00000
    167     -13.2133      1.00000
    168     -12.9752      1.00000
    169     -12.6828      1.00000
    170     -12.4119      1.00000
    171     -12.2328      1.00000
    172     -12.1708      1.00000
    173     -12.0777      1.00000
    174     -11.8623      1.00000
    175     -11.8036      1.00000
    176     -11.6901      1.00000
    177     -11.6534      1.00000
    178     -11.4143      1.00000
    179     -11.1460      1.00000
    180     -10.7974      1.00000
    181     -10.7622      1.00000
    182     -10.7190      1.00000
    183     -10.5863      1.00000
    184     -10.4447      1.00000
    185     -10.3493      1.00000
    186     -10.2457      1.00000
    187     -10.1855      1.00000
    188     -10.0864      1.00000
    189     -10.0545      1.00000
    190      -9.9544      1.00000
    191      -9.8797      1.00000
    192      -9.7929      1.00000
    193      -9.7603      1.00000
    194      -9.6493      1.00000
    195      -9.6041      1.00000
    196      -9.4637      1.00000
    197      -9.4183      1.00000
    198      -9.3777      1.00000
    199      -9.3179      1.00000
    200      -9.2895      1.00000
    201      -9.2475      1.00000
    202      -9.2105      1.00000
    203      -9.1508      1.00000
    204      -9.0879      1.00000
    205      -9.0289      1.00000
    206      -8.9991      1.00000
    207      -8.9749      1.00000
    208      -8.9160      1.00000
    209      -8.8757      1.00000
    210      -8.8584      1.00000
    211      -8.8279      1.00000
    212      -8.7996      1.00000
    213      -8.7359      1.00000
    214      -8.6930      1.00000
    215      -8.6394      1.00000
    216      -8.6016      1.00000
    217      -8.4920      1.00000
    218      -8.4861      1.00000
    219      -8.4362      1.00000
    220      -8.4085      1.00000
    221      -8.3195      1.00000
    222      -8.2297      1.00000
    223      -8.1481      1.00000
    224      -7.8839      1.00000
    225      -7.6778      1.00000
    226      -7.5330      1.00000
    227      -7.4778      1.00000
    228      -7.4534      1.00000
    229      -7.4307      1.00000
    230      -7.3032      1.00000
    231      -7.2842      1.00000
    232      -7.1875      1.00000
    233      -7.1402      1.00000
    234      -7.0791      1.00000
    235      -7.0378      1.00000
    236      -6.9190      1.00000
    237      -6.8963      1.00000
    238      -6.8675      1.00000
    239      -6.7464      1.00000
    240      -6.7374      1.00000
    241      -6.7160      1.00000
    242      -6.6814      1.00000
    243      -6.6391      1.00000
    244      -6.5841      1.00000
    245      -6.5625      1.00000
    246      -6.5606      1.00000
    247      -6.5230      1.00000
    248      -6.4875      1.00000
    249      -6.4797      1.00000
    250      -6.4688      1.00000
    251      -6.4164      1.00000
    252      -6.4120      1.00000
    253      -6.3787      1.00000
    254      -6.3727      1.00000
    255      -6.3482      1.00000
    256      -6.3330      1.00000
    257      -6.2967      1.00000
    258      -6.2517      1.00000
    259      -6.2034      1.00000
    260      -6.1516      1.00000
    261      -6.1183      1.00000
    262      -6.0845      1.00000
    263      -6.0811      1.00000
    264      -6.0474      1.00000
    265      -5.9872      1.00000
    266      -5.9630      1.00000
    267      -5.9361      1.00000
    268      -5.9154      1.00000
    269      -5.8954      1.00000
    270      -5.8847      1.00000
    271      -5.8418      1.00000
    272      -5.8165      1.00000
    273      -5.7876      1.00000
    274      -5.7477      1.00000
    275      -5.7068      1.00000
    276      -5.6912      1.00000
    277      -5.6549      1.00000
    278      -5.5744      1.00000
    279      -5.5469      1.00000
    280      -5.5127      1.00000
    281      -5.4916      1.00000
    282      -5.4770      1.00000
    283      -5.4531      1.00000
    284      -5.4300      1.00000
    285      -5.4005      1.00000
    286      -5.3854      1.00000
    287      -5.3661      1.00000
    288      -5.3444      1.00000
    289      -5.2993      1.00000
    290      -5.2864      1.00000
    291      -5.2616      1.00000
    292      -5.2325      1.00000
    293      -5.1967      1.00000
    294      -5.1912      1.00000
    295      -5.1795      1.00000
    296      -5.1556      1.00000
    297      -5.1326      1.00000
    298      -5.1173      1.00000
    299      -5.1038      1.00000
    300      -5.0906      1.00000
    301      -5.0615      1.00000
    302      -5.0439      1.00000
    303      -4.9807      1.00000
    304      -4.9561      1.00000
    305      -4.9149      1.00000
    306      -4.9030      1.00000
    307      -4.8502      1.00000
    308      -4.7681      1.00000
    309      -4.7295      1.00000
    310      -4.7093      1.00000
    311      -4.6651      1.00000
    312      -4.6476      1.00000
    313      -4.6294      1.00000
    314      -4.5742      1.00000
    315      -4.5387      1.00000
    316      -4.5122      1.00000
    317      -4.4904      1.00000
    318      -4.4577      1.00000
    319      -4.4393      1.00000
    320      -4.4238      1.00000
    321      -4.3718      1.00000
    322      -4.3255      1.00000
    323      -4.3139      1.00000
    324      -4.3007      1.00000
    325      -4.2906      1.00000
    326      -4.2495      1.00000
    327      -4.2161      1.00000
    328      -4.2124      1.00000
    329      -4.1809      1.00000
    330      -4.1526      1.00000
    331      -4.1433      1.00000
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    333      -4.1166      1.00000
    334      -4.0905      1.00000
    335      -4.0694      1.00000
    336      -4.0254      1.00000
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    338      -3.9801      1.00000
    339      -3.9590      1.00000
    340      -3.9403      1.00000
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    344      -3.8748      1.00000
    345      -3.8497      1.00000
    346      -3.8326      1.00000
    347      -3.8164      1.00000
    348      -3.8087      1.00000
    349      -3.7648      1.00000
    350      -3.7442      1.00000
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    368      -3.0957      1.00000
    369      -2.9469      1.00000
    370      -2.8709      1.00000
    371      -2.8528      1.00000
    372      -2.7181      1.00000
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    375      -2.6561      1.00000
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    379      -2.1759      1.00000
    380      -2.0653      1.00000
    381      -1.4822      1.00000
    382      -1.4005      1.00000
    383      -1.1007      1.00000
    384      -0.8685      1.00000
    385      -0.8161      1.00000
    386       1.3204      0.00000
    387       3.1895      0.00000
    388       3.7925      0.00000
    389       4.1484      0.00000
    390       4.2444      0.00000
    391       4.5719      0.00000
    392       4.6598      0.00000
    393       4.7307      0.00000
    394       4.8406      0.00000
    395       4.9501      0.00000
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    400       5.4149      0.00000
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    514       9.2757      0.00000
    515       9.2892      0.00000
    516       9.3703      0.00000
    517       9.3766      0.00000
    518       9.4159      0.00000
    519       9.4347      0.00000
    520       9.4646      0.00000
 Fermi energy:        -0.4718317383

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1465      1.00000
      2    -140.0863      1.00000
      3    -139.7851      1.00000
      4    -138.6156      1.00000
      5    -137.9832      1.00000
      6    -137.7070      1.00000
      7    -137.6299      1.00000
      8    -137.5773      1.00000
      9    -115.0403      1.00000
     10    -107.1248      1.00000
     11    -107.0761      1.00000
     12    -106.8369      1.00000
     13    -106.6772      1.00000
     14    -106.5515      1.00000
     15    -106.4904      1.00000
     16    -106.4300      1.00000
     17    -106.3712      1.00000
     18    -106.3426      1.00000
     19    -106.3230      1.00000
     20    -106.2737      1.00000
     21    -106.1328      1.00000
     22    -105.6069      1.00000
     23    -105.4620      1.00000
     24     -94.3971      1.00000
     25     -94.3808      1.00000
     26     -94.3374      1.00000
     27     -94.3175      1.00000
     28     -94.3127      1.00000
     29     -94.2566      1.00000
     30     -94.0252      1.00000
     31     -94.0120      1.00000
     32     -93.9647      1.00000
     33     -92.8752      1.00000
     34     -92.8406      1.00000
     35     -92.7741      1.00000
     36     -92.2275      1.00000
     37     -92.1905      1.00000
     38     -92.1735      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8877      1.00000
     43     -91.8370      1.00000
     44     -91.8314      1.00000
     45     -91.8138      1.00000
     46     -91.7739      1.00000
     47     -91.7621      1.00000
     48     -71.0446      1.00000
     49     -70.9522      1.00000
     50     -70.8148      1.00000
     51     -66.8815      1.00000
     52     -66.8487      1.00000
     53     -66.8314      1.00000
     54     -66.8186      1.00000
     55     -66.8058      1.00000
     56     -66.7896      1.00000
     57     -66.5790      1.00000
     58     -66.5612      1.00000
     59     -66.5577      1.00000
     60     -66.4199      1.00000
     61     -66.4038      1.00000
     62     -66.3914      1.00000
     63     -66.3107      1.00000
     64     -66.2832      1.00000
     65     -66.2466      1.00000
     66     -66.2445      1.00000
     67     -66.2311      1.00000
     68     -66.1863      1.00000
     69     -66.1812      1.00000
     70     -66.1622      1.00000
     71     -66.1262      1.00000
     72     -66.1259      1.00000
     73     -66.1107      1.00000
     74     -66.0996      1.00000
     75     -66.0848      1.00000
     76     -66.0755      1.00000
     77     -66.0600      1.00000
     78     -66.0561      1.00000
     79     -66.0357      1.00000
     80     -66.0301      1.00000
     81     -66.0214      1.00000
     82     -66.0117      1.00000
     83     -65.9600      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8310      1.00000
     87     -65.3796      1.00000
     88     -65.3323      1.00000
     89     -65.2919      1.00000
     90     -65.2320      1.00000
     91     -65.1932      1.00000
     92     -65.1472      1.00000
     93     -25.6203      1.00000
     94     -25.3041      1.00000
     95     -25.0416      1.00000
     96     -24.9859      1.00000
     97     -24.8895      1.00000
     98     -24.8289      1.00000
     99     -24.6918      1.00000
    100     -24.6509      1.00000
    101     -24.5486      1.00000
    102     -24.3976      1.00000
    103     -24.3546      1.00000
    104     -24.3325      1.00000
    105     -24.1598      1.00000
    106     -23.8739      1.00000
    107     -23.6753      1.00000
    108     -23.3243      1.00000
    109     -23.2468      1.00000
    110     -23.1711      1.00000
    111     -22.9456      1.00000
    112     -22.9064      1.00000
    113     -22.7883      1.00000
    114     -22.7728      1.00000
    115     -22.6690      1.00000
    116     -22.6518      1.00000
    117     -22.6175      1.00000
    118     -22.5875      1.00000
    119     -22.5010      1.00000
    120     -22.4789      1.00000
    121     -22.3650      1.00000
    122     -22.3326      1.00000
    123     -22.3169      1.00000
    124     -22.2813      1.00000
    125     -22.2349      1.00000
    126     -22.2186      1.00000
    127     -22.1706      1.00000
    128     -22.1460      1.00000
    129     -22.1379      1.00000
    130     -22.0633      1.00000
    131     -22.0470      1.00000
    132     -22.0351      1.00000
    133     -22.0321      1.00000
    134     -22.0030      1.00000
    135     -21.9877      1.00000
    136     -21.9702      1.00000
    137     -21.9588      1.00000
    138     -21.9415      1.00000
    139     -21.9205      1.00000
    140     -21.8902      1.00000
    141     -21.8748      1.00000
    142     -21.8524      1.00000
    143     -21.8380      1.00000
    144     -21.8162      1.00000
    145     -21.8099      1.00000
    146     -21.7768      1.00000
    147     -21.7520      1.00000
    148     -21.6930      1.00000
    149     -21.6579      1.00000
    150     -21.6067      1.00000
    151     -21.5561      1.00000
    152     -20.8193      1.00000
    153     -20.5539      1.00000
    154     -20.5427      1.00000
    155     -20.3994      1.00000
    156     -20.1169      1.00000
    157     -20.0830      1.00000
    158     -19.8952      1.00000
    159     -19.8573      1.00000
    160     -19.8203      1.00000
    161     -19.8017      1.00000
    162     -19.7090      1.00000
    163     -19.6563      1.00000
    164     -19.4930      1.00000
    165     -14.0740      1.00000
    166     -13.2962      1.00000
    167     -13.2135      1.00000
    168     -12.9759      1.00000
    169     -12.6844      1.00000
    170     -12.4143      1.00000
    171     -12.2332      1.00000
    172     -12.1709      1.00000
    173     -12.0802      1.00000
    174     -11.8634      1.00000
    175     -11.8063      1.00000
    176     -11.6928      1.00000
    177     -11.6573      1.00000
    178     -11.4279      1.00000
    179     -11.4145      1.00000
    180     -10.8197      1.00000
    181     -10.7659      1.00000
    182     -10.7192      1.00000
    183     -10.5944      1.00000
    184     -10.4518      1.00000
    185     -10.3506      1.00000
    186     -10.2467      1.00000
    187     -10.2025      1.00000
    188     -10.1005      1.00000
    189     -10.0616      1.00000
    190      -9.9577      1.00000
    191      -9.8817      1.00000
    192      -9.7938      1.00000
    193      -9.7618      1.00000
    194      -9.6498      1.00000
    195      -9.6048      1.00000
    196      -9.4650      1.00000
    197      -9.4215      1.00000
    198      -9.3790      1.00000
    199      -9.3197      1.00000
    200      -9.3011      1.00000
    201      -9.2499      1.00000
    202      -9.2114      1.00000
    203      -9.1524      1.00000
    204      -9.0894      1.00000
    205      -9.0305      1.00000
    206      -9.0010      1.00000
    207      -8.9755      1.00000
    208      -8.9261      1.00000
    209      -8.8803      1.00000
    210      -8.8588      1.00000
    211      -8.8325      1.00000
    212      -8.8101      1.00000
    213      -8.7393      1.00000
    214      -8.7114      1.00000
    215      -8.6432      1.00000
    216      -8.6158      1.00000
    217      -8.6015      1.00000
    218      -8.4927      1.00000
    219      -8.4448      1.00000
    220      -8.4089      1.00000
    221      -8.3205      1.00000
    222      -8.2701      1.00000
    223      -8.2300      1.00000
    224      -7.9005      1.00000
    225      -7.6807      1.00000
    226      -7.5359      1.00000
    227      -7.4842      1.00000
    228      -7.4551      1.00000
    229      -7.4353      1.00000
    230      -7.3441      1.00000
    231      -7.2919      1.00000
    232      -7.2058      1.00000
    233      -7.1810      1.00000
    234      -7.1035      1.00000
    235      -7.0804      1.00000
    236      -7.0230      1.00000
    237      -6.9012      1.00000
    238      -6.8805      1.00000
    239      -6.8654      1.00000
    240      -6.7406      1.00000
    241      -6.7206      1.00000
    242      -6.6989      1.00000
    243      -6.6595      1.00000
    244      -6.6154      1.00000
    245      -6.5872      1.00000
    246      -6.5618      1.00000
    247      -6.5261      1.00000
    248      -6.4951      1.00000
    249      -6.4890      1.00000
    250      -6.4754      1.00000
    251      -6.4544      1.00000
    252      -6.4141      1.00000
    253      -6.3827      1.00000
    254      -6.3803      1.00000
    255      -6.3524      1.00000
    256      -6.3389      1.00000
    257      -6.3048      1.00000
    258      -6.2571      1.00000
    259      -6.2209      1.00000
    260      -6.1612      1.00000
    261      -6.1201      1.00000
    262      -6.0946      1.00000
    263      -6.0861      1.00000
    264      -6.0588      1.00000
    265      -6.0072      1.00000
    266      -5.9699      1.00000
    267      -5.9405      1.00000
    268      -5.9177      1.00000
    269      -5.8956      1.00000
    270      -5.8939      1.00000
    271      -5.8419      1.00000
    272      -5.8171      1.00000
    273      -5.7881      1.00000
    274      -5.7484      1.00000
    275      -5.7080      1.00000
    276      -5.6914      1.00000
    277      -5.6580      1.00000
    278      -5.5760      1.00000
    279      -5.5512      1.00000
    280      -5.5148      1.00000
    281      -5.4926      1.00000
    282      -5.4812      1.00000
    283      -5.4579      1.00000
    284      -5.4326      1.00000
    285      -5.4155      1.00000
    286      -5.4037      1.00000
    287      -5.3800      1.00000
    288      -5.3460      1.00000
    289      -5.3036      1.00000
    290      -5.2878      1.00000
    291      -5.2673      1.00000
    292      -5.2388      1.00000
    293      -5.2127      1.00000
    294      -5.1986      1.00000
    295      -5.1825      1.00000
    296      -5.1647      1.00000
    297      -5.1393      1.00000
    298      -5.1259      1.00000
    299      -5.1177      1.00000
    300      -5.1004      1.00000
    301      -5.0725      1.00000
    302      -5.0453      1.00000
    303      -4.9968      1.00000
    304      -4.9789      1.00000
    305      -4.9543      1.00000
    306      -4.9152      1.00000
    307      -4.8659      1.00000
    308      -4.7773      1.00000
    309      -4.7655      1.00000
    310      -4.7308      1.00000
    311      -4.6708      1.00000
    312      -4.6502      1.00000
    313      -4.6422      1.00000
    314      -4.6013      1.00000
    315      -4.5585      1.00000
    316      -4.5314      1.00000
    317      -4.4920      1.00000
    318      -4.4735      1.00000
    319      -4.4428      1.00000
    320      -4.4252      1.00000
    321      -4.3874      1.00000
    322      -4.3375      1.00000
    323      -4.3293      1.00000
    324      -4.3099      1.00000
    325      -4.3019      1.00000
    326      -4.2663      1.00000
    327      -4.2318      1.00000
    328      -4.2163      1.00000
    329      -4.1935      1.00000
    330      -4.1735      1.00000
    331      -4.1572      1.00000
    332      -4.1339      1.00000
    333      -4.1219      1.00000
    334      -4.0936      1.00000
    335      -4.0720      1.00000
    336      -4.0299      1.00000
    337      -4.0217      1.00000
    338      -3.9822      1.00000
    339      -3.9709      1.00000
    340      -3.9433      1.00000
    341      -3.9310      1.00000
    342      -3.9083      1.00000
    343      -3.9022      1.00000
    344      -3.8778      1.00000
    345      -3.8525      1.00000
    346      -3.8410      1.00000
    347      -3.8310      1.00000
    348      -3.8203      1.00000
    349      -3.7699      1.00000
    350      -3.7560      1.00000
    351      -3.7246      1.00000
    352      -3.6882      1.00000
    353      -3.6510      1.00000
    354      -3.6149      1.00000
    355      -3.6025      1.00000
    356      -3.5672      1.00000
    357      -3.5281      1.00000
    358      -3.5037      1.00000
    359      -3.4895      1.00000
    360      -3.4555      1.00000
    361      -3.4358      1.00000
    362      -3.4005      1.00000
    363      -3.3487      1.00000
    364      -3.3152      1.00000
    365      -3.3006      1.00000
    366      -3.2917      1.00000
    367      -3.2191      1.00000
    368      -3.1001      1.00000
    369      -2.9480      1.00000
    370      -2.8732      1.00000
    371      -2.8548      1.00000
    372      -2.7194      1.00000
    373      -2.6921      1.00000
    374      -2.6823      1.00000
    375      -2.6686      1.00000
    376      -2.5790      1.00000
    377      -2.5073      1.00000
    378      -2.4929      1.00000
    379      -2.1801      1.00000
    380      -2.0673      1.00000
    381      -1.4824      1.00000
    382      -1.4010      1.00000
    383      -1.3409      1.00000
    384      -1.1004      1.00000
    385      -0.8690      1.00000
    386      -0.8162      1.00000
    387       3.1731      0.00000
    388       3.7869      0.00000
    389       4.1432      0.00000
    390       4.2363      0.00000
    391       4.5669      0.00000
    392       4.6522      0.00000
    393       4.7167      0.00000
    394       4.8114      0.00000
    395       4.9413      0.00000
    396       5.0631      0.00000
    397       5.2259      0.00000
    398       5.2374      0.00000
    399       5.3716      0.00000
    400       5.3942      0.00000
    401       5.4467      0.00000
    402       5.5297      0.00000
    403       5.5490      0.00000
    404       5.6136      0.00000
    405       5.6410      0.00000
    406       5.6600      0.00000
    407       5.7551      0.00000
    408       5.8587      0.00000
    409       6.0263      0.00000
    410       6.0571      0.00000
    411       6.1015      0.00000
    412       6.1582      0.00000
    413       6.1813      0.00000
    414       6.2561      0.00000
    415       6.2749      0.00000
    416       6.3332      0.00000
    417       6.4039      0.00000
    418       6.4472      0.00000
    419       6.4841      0.00000
    420       6.5029      0.00000
    421       6.5308      0.00000
    422       6.5766      0.00000
    423       6.6366      0.00000
    424       6.6727      0.00000
    425       6.6891      0.00000
    426       6.7247      0.00000
    427       6.7422      0.00000
    428       6.7695      0.00000
    429       6.8076      0.00000
    430       6.8521      0.00000
    431       6.8584      0.00000
    432       6.8806      0.00000
    433       6.8831      0.00000
    434       6.9318      0.00000
    435       6.9501      0.00000
    436       6.9687      0.00000
    437       7.0165      0.00000
    438       7.0512      0.00000
    439       7.0727      0.00000
    440       7.0895      0.00000
    441       7.1171      0.00000
    442       7.1408      0.00000
    443       7.1675      0.00000
    444       7.1786      0.00000
    445       7.2432      0.00000
    446       7.2820      0.00000
    447       7.3279      0.00000
    448       7.3510      0.00000
    449       7.3704      0.00000
    450       7.4249      0.00000
    451       7.4296      0.00000
    452       7.4745      0.00000
    453       7.4970      0.00000
    454       7.5248      0.00000
    455       7.5597      0.00000
    456       7.5704      0.00000
    457       7.6183      0.00000
    458       7.6277      0.00000
    459       7.6457      0.00000
    460       7.6520      0.00000
    461       7.6855      0.00000
    462       7.7241      0.00000
    463       7.7495      0.00000
    464       7.7845      0.00000
    465       7.8111      0.00000
    466       7.8229      0.00000
    467       7.8611      0.00000
    468       7.8776      0.00000
    469       7.9038      0.00000
    470       7.9393      0.00000
    471       7.9522      0.00000
    472       8.0007      0.00000
    473       8.0541      0.00000
    474       8.0583      0.00000
    475       8.0715      0.00000
    476       8.0908      0.00000
    477       8.1083      0.00000
    478       8.1405      0.00000
    479       8.1985      0.00000
    480       8.2250      0.00000
    481       8.2717      0.00000
    482       8.2921      0.00000
    483       8.3173      0.00000
    484       8.3501      0.00000
    485       8.3826      0.00000
    486       8.4280      0.00000
    487       8.4364      0.00000
    488       8.4512      0.00000
    489       8.4913      0.00000
    490       8.5497      0.00000
    491       8.5823      0.00000
    492       8.6029      0.00000
    493       8.6279      0.00000
    494       8.6476      0.00000
    495       8.6721      0.00000
    496       8.6969      0.00000
    497       8.7104      0.00000
    498       8.7569      0.00000
    499       8.7901      0.00000
    500       8.8014      0.00000
    501       8.8380      0.00000
    502       8.8495      0.00000
    503       8.9150      0.00000
    504       8.9431      0.00000
    505       8.9678      0.00000
    506       9.0188      0.00000
    507       9.0326      0.00000
    508       9.0640      0.00000
    509       9.0830      0.00000
    510       9.1325      0.00000
    511       9.1600      0.00000
    512       9.2023      0.00000
    513       9.2273      0.00000
    514       9.2543      0.00000
    515       9.2843      0.00000
    516       9.3416      0.00000
    517       9.3626      0.00000
    518       9.4067      0.00000
    519       9.4144      0.00000
    520       9.4507      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
-79.866  16.269 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.269   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.430  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.952  -0.022  -0.024 -64.462  -0.023
  0.099  -0.015   0.026  -0.022 -73.993   0.007  -0.023 -64.506
 -0.123   0.018  -0.025  -0.024   0.007 -73.922  -0.009   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.009 -56.242  -0.024
  0.088  -0.014   0.009  -0.023 -64.506   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.009   0.001 -64.438   0.000  -0.002
 -0.040   0.004  -0.018   8.093   0.033  -0.108   4.591   0.039
  0.061  -0.010  -0.024   0.033   8.163   0.046   0.039   4.673
 -0.069   0.012   0.007  -0.108   0.046   8.121  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.031  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.020   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.866  16.270 -16.431  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.952  -0.022  -0.024 -64.462  -0.023
  0.099  -0.015   0.026  -0.022 -73.993   0.007  -0.023 -64.506
 -0.123   0.018  -0.025  -0.024   0.007 -73.922  -0.009   0.001
 -0.067   0.009  -0.004 -64.462  -0.023  -0.009 -56.242  -0.024
  0.088  -0.014   0.009  -0.023 -64.506   0.001  -0.024 -56.288
 -0.108   0.016  -0.010  -0.009   0.001 -64.438   0.000  -0.002
 -0.040   0.004  -0.018   8.093   0.033  -0.108   4.591   0.039
  0.061  -0.010  -0.024   0.033   8.163   0.046   0.039   4.673
 -0.069   0.012   0.007  -0.108   0.046   8.121  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.017   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.598   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.026  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.598   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.026  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.067   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.067   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.001  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
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  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
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 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0069: real time      0.0069
    FORNL :  cpu time      0.2641: real time      0.2648
    STRESS:  cpu time      2.7752: real time      2.7828
    FORCOR:  cpu time      0.4462: real time      0.4476
    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   963.88896   963.88896   963.88896
  Ewald   -2271.49117  1521.84178 -2499.06781  2400.16693 -2562.08216  1568.60508
  Hartree 20946.01264 24325.32297 20948.17254  2096.45725 -2405.55529  1607.93077
  E(xc)   -4579.93525 -4580.11173 -4578.95701     0.25278    -0.14056     0.22285
  Local  -34023.51807-41192.49587-33828.21368 -4479.98018  4967.75892 -3188.86617
  n-local   434.05535   438.43003   423.06136    -5.51673    10.28631     3.32730
  augment  3757.65783  3756.75572  3762.12023    -3.54124     0.49186     2.86009
  Kinetic 14774.33665 14768.41632 14809.58271    -7.84927   -10.56600     5.75043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.00693     2.04819     0.58732    -0.01047     0.19308    -0.16966
  in kB       0.67933     1.38183     0.39624    -0.00706     0.13027    -0.11446
  external pressure =        0.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.79
      direct lattice vectors                 reciprocal lattice vectors
    13.746139439  0.007707079  0.056260663     0.072726218  0.042261866 -0.000541160
    -6.871433772 11.825072900  0.030047944    -0.000045513  0.084540799 -0.000461016
     0.062378074  0.079680446 14.605593284    -0.000280047 -0.000336717  0.068469954

  length of vectors
    13.746256732 13.676617055 14.605943830     0.084115759  0.084542068  0.068471355


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.786E+01 -.676E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.522E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.974E+02 0.611E+02   -.204E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.483E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.865E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.556E+00 0.362E+00 -.687E+00
   0.589E+02 -.413E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.330E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.857E+00 -.492E+00 -.623E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.334E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.271E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.468E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.815E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.210E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.180E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.119E+00 -.647E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.328E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.900E+00 -.580E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.846E+01 0.179E+03   0.504E+02 0.835E+01 -.181E+03   0.224E+00 0.147E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.481E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.766E+00 0.493E+00 0.640E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.961E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.858E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.615E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.202E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.795E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.487E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.185E+01 -.254E+02 0.799E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.954E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.100E+02 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.789E+01 -.354E+01
   -.589E+02 0.838E+01 -.301E+03   0.392E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.572E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.696E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.228E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.405E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.666E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.893E+01
   0.634E+02 -.150E+03 -.345E+03   -.417E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.507E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.783E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.593E+02 -.852E+01 0.465E+03   0.364E+02 0.713E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.257E+03   0.177E+03 0.389E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.309E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.933E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.125E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.832E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.251E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.848E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.736E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.943E+01 -.658E+02   -.294E+03 -.194E+02 0.430E+02   0.682E+01 0.997E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.442E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.929E+00 0.156E+02 -.803E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.821E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.565E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.412E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.811E+01 0.531E+02   -.711E-12 0.119E-11 -.714E-12   0.137E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04445      0.25210         0.007514     -0.041596      0.035142
      1.53344      5.23761     11.36130        -0.052519     -0.043077      0.009657
      8.43411      1.25371      6.43842        -0.037894     -0.074271     -0.016407
     -1.53465     10.62826      8.23072         0.028729      0.060573      0.009888
      5.57479      6.36578      2.38187         0.107406      0.014996     -0.187502
     -3.03333      8.01035      8.13660        -0.023174      0.019569     -0.008755
      3.75654      4.09977      3.43088        -0.003244     -0.071829      0.027531
      3.17695      7.85484     11.31378         0.020746      0.013056      0.045255
      9.90362      3.94010      6.61356         0.010159     -0.030664     -0.023163
      3.23093      0.10470     13.11027         0.009377      0.016048     -0.006987
     12.20518      2.80468     13.10651         0.003071      0.028880     -0.015133
      5.31257      9.28816     13.09417         0.044657      0.018596      0.013734
      8.36634      9.19347      1.67336         0.002508     -0.029161     -0.032735
      1.55948      2.76139      1.52991         0.022421      0.028839      0.000033
     10.61319      0.02633      1.63800         0.000408     -0.005982     -0.023443
     -1.53078      5.28212      8.17844         0.004769      0.002843      0.009765
      3.12237      7.83594      8.23785         0.022128      0.032742      0.011838
      9.94053      3.93871      3.41521         0.016802      0.002059      0.051347
      5.26250      1.34782      3.46504         0.019908      0.004313      0.010139
      1.60414     10.62102     11.29048        -0.000024     -0.017320      0.008389
     -3.00817      8.06015     11.33215        -0.021390      0.012710     -0.015366
      8.45007      6.61611      6.54103        -0.011937     -0.002611      0.000284
      3.73743      4.06103      6.46211        -0.009224     -0.025922      0.004486
     -1.51902      2.71005      1.64374        -0.005098      0.062939     -0.033315
     -1.48298     10.72484     11.38336        -0.039463      0.088341     -0.000448
     -1.48459      5.33745     11.41591         0.028666      0.010687      0.069423
      5.36908      1.30316      6.53987         0.096000     -0.112848      0.079440
      5.33720      9.26981      1.72212         0.043724     -0.160239     -0.190052
      5.30326      6.74259      6.37633         0.074085      0.017368     -0.015787
      3.14855      0.05239      1.50851         0.046132      0.052033     -0.065686
      1.51414      5.14661      8.23074        -0.155376     -0.081561      0.045783
      1.53171     10.61526      8.18848        -0.145875      0.218806     -0.005921
      8.33513      1.22736      3.31831        -0.028807      0.006885      0.052757
      8.42022      9.18108     13.10961        -0.041412      0.018081     -0.084627
      8.41905      6.59182      3.43061         0.018633     -0.086110      0.038647
     10.64565      0.13316     13.05888         0.017851     -0.001318     -0.039551
      1.51588      2.75196     12.97741        -0.095957      0.011110     -0.103376
     11.74927      1.28687      1.99133         0.006361     -0.013536      0.008121
     -1.93542      9.35779     11.84492        -0.016545     -0.036261      0.027083
      0.01067      5.49323     11.89130        -0.033712      0.013099      0.010476
     -1.86944      6.93561      7.89069         0.023421      0.009143     -0.026755
      1.94104      6.57541      7.93723         0.029253      0.069107     -0.031059
      6.87524      1.54020      6.86934        -0.084247      0.010996     -0.001769
      4.85924     10.93896     12.74985        -0.030056      0.070210     -0.011490
      6.76072      9.74455      2.04458        -0.008846     -0.014745      0.007038
     -4.74464     10.57989     13.07295         0.001586     -0.024439      0.006654
      8.79436      2.63856      3.04625         0.000857      0.008769     -0.021146
      4.92449      5.31475      6.80622        -0.011953     -0.019375      0.023236
      4.95038      3.00730      3.43294        -0.024398      0.046729      0.002025
      2.02036      8.98203     11.37051         0.004960     -0.018704     -0.003093
      0.03305     10.37539      7.83153         0.103376     -0.020208     -0.003487
      8.69315      4.95584      6.89705        -0.031467     -0.012555      0.017608
      0.09085      2.45041     12.52455         0.070992      0.014131      0.021051
      1.99025      1.04318      1.58054         0.001212     -0.025350      0.006838
      6.87560      6.37793      3.43705         0.004559      0.012781      0.008010
     11.34614      3.72663      2.41347         0.029107     -0.020727     -0.011730
     -2.37206     11.81145     11.96351         0.044127     -0.026523     -0.035385
     -2.09567      4.19910     12.20921        -0.034122      0.002447      0.003898
     11.15973      4.14572      7.56574         0.008261      0.004636      0.017615
      4.36829      7.77933      7.01248        -0.047101      0.037856      0.019225
      4.88865      0.24336      7.56733        -0.008532      0.068903     -0.045535
      4.35414      8.12437     12.35178        -0.087745     -0.066173     -0.080387
      5.03337      7.95831      2.47733        -0.002918      0.067207     -0.025527
      4.19694      0.32309      2.56875        -0.025533     -0.016674     -0.011413
     -4.37191      7.75608      7.32921         0.004737      0.000897      0.002449
      2.09097      3.88270     12.07409         0.009418     -0.053235      0.033392
      2.65393      3.76231      2.32394        -0.000092     -0.002248     -0.000594
      2.51475     11.69894     12.28117         0.006323      0.012345      0.004970
      8.79094      7.79234      2.56328         0.017056      0.078242     -0.054641
      2.02892     11.67994      7.18167         0.000740     -0.077112      0.042756
      2.50610      4.13383      7.69587         0.013962     -0.023405     -0.003408
     -4.47371      8.20162     12.27500         0.008704     -0.004852     -0.008938
      9.18144      0.20202      2.59901         0.010136     -0.031966     -0.010556
     -0.08131      2.85774      2.11421        -0.032583     -0.003869      0.004936
     -0.04571     10.96964     11.75619         0.001136      0.004656      0.011942
     -2.18842      6.61287     11.81289         0.005459      0.018592      0.018691
      0.12625      4.88382      7.70904         0.088601      0.015399      0.016970
      2.28576      9.35623      7.92774         0.101896     -0.189176     -0.033164
      4.60558      2.55780      6.80697        -0.051167      0.086626      0.018614
      6.99900      9.18823     12.59222         0.063364      0.005607      0.012347
      4.35512     10.31228      2.20862        -0.053735      0.060050      0.023787
      2.38783      1.54898     12.70910        -0.008800     -0.017707     -0.005603
      9.10443      5.36852      2.84680        -0.033715      0.037666     -0.012270
      6.74497      7.06057      6.73006        -0.049915     -0.004379     -0.012058
      6.89121      1.01271      2.93849        -0.000172     -0.017412     -0.013915
     -2.42804      9.48903      7.64314        -0.071398     -0.081697     -0.043861
      2.46579      6.43553     11.75545         0.069781      0.090448      0.019240
      4.41571      5.56110      3.11322        -0.044111     -0.019176      0.030117
     11.14706      1.51888     12.68564        -0.031309     -0.034510     -0.005396
     -4.25258     10.46202      1.76597        -0.010899     -0.042376      0.003211
      9.34472      2.40780      6.95051         0.069068      0.083077      0.034439
     -1.60784      2.97916      0.14108        -0.003131      0.003985      0.087252
     -1.62289     10.84055      9.83186        -0.005996     -0.005420      0.058876
     -1.49447      5.04836      9.94562        -0.009841      0.007636     -0.106878
      3.72987      7.70436      9.81403        -0.010693     -0.004597     -0.030127
      5.22687      0.74549      5.14682        -0.015020     -0.017853     -0.040255
      5.19141      9.04041      0.22430         0.024418      0.015691      0.240369
      3.80735      0.11266      0.11852        -0.012807      0.012091      0.074975
     10.31640      3.92679      5.06173        -0.004541     -0.006241     -0.034896
      5.98584      5.91099      0.92456         0.033494      0.048404      0.085220
     -3.34552      8.20172      9.69810         0.011036     -0.005680      0.019318
      1.49825      4.92073      9.78078         0.005917      0.006667     -0.111164
      3.09888      4.16731      4.90002         0.015093      0.004195      0.000211
      3.42871     11.89446     14.57958        -0.012731     -0.000838      0.049311
      8.39669      8.64754     14.58856         0.027608     -0.029739      0.127550
      8.48351      0.92138      4.85457         0.004853     -0.003998     -0.055063
      1.65537     11.16077      9.59017         0.003651     -0.011319     -0.033176
      1.56996      3.22547     14.40877         0.005213      0.020213      0.058118
      8.84142      6.87919      4.84271         0.005795     -0.001383      0.011514
 -----------------------------------------------------------------------------------
    total drift:                                0.276151      0.338886      0.049647


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07269948 eV

  energy  without entropy=    -1008.07269948  energy(sigma->0) =    -1008.07269948
 
 d Force = 0.2964079E-04[ 0.302E-04, 0.291E-04]  d Energy = 0.1426914E-04 0.154E-04
 d Force = 0.7129018E-03[ 0.712E-03, 0.714E-03]  d Ewald  =-0.6942959E-04 0.782E-03


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


    POTLOK:  cpu time      2.2880: real time      2.2942


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


 stress matrix after NEB project (eV)
      1.00693     -0.00858     -0.16966
     -0.01047      2.04819      0.19101
     -0.17077      0.19308      0.58732
  FORCES: max atom, RMS     0.263041    0.083510
  FORCE total and by dimension    0.871871    0.240369
  Stress total and by dimension    2.384498    2.048191


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1632: real time      0.1636
    POTLOK:  cpu time      2.2856: real time      2.2920
    EDDIAG:  cpu time      0.4968: real time      0.4982
     LOOP+:  cpu time     35.5071: real time     35.6111


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.5228: real time      2.5302
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5303: real time      2.5377

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.4506938E-04  (-0.9208274E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2134079 magnetization      -0.0144180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.46870071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42914661
  PAW double counting   =     84490.81166652   -91925.82300100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80673747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273863 eV

  energy without entropy =    -1008.07273863  energy(sigma->0) =    -1008.07273863


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




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


    TRIAL :  cpu time      1.9840: real time      1.9894
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.9851: real time      1.9907

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3871246E-06  (-0.3868836E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2134079 magnetization      -0.0144180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.46870071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42914661
  PAW double counting   =     84490.81166652   -91925.82300100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80673785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273901 eV

  energy without entropy =    -1008.07273901  energy(sigma->0) =    -1008.07273901


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




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


    TRIAL :  cpu time      1.6481: real time      1.6526
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.6491: real time      1.6540

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1022418E-06  (-0.1018491E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2134079 magnetization      -0.0144180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.46870071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42914661
  PAW double counting   =     84490.81166652   -91925.82300100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80673796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273912 eV

  energy without entropy =    -1008.07273912  energy(sigma->0) =    -1008.07273912


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5703: real time      1.5749
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5712: real time      1.5763

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.5822221E-07  (-0.5863523E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2134079 magnetization      -0.0144180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.46870071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42914661
  PAW double counting   =     84490.81166652   -91925.82300100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80673801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273917 eV

  energy without entropy =    -1008.07273917  energy(sigma->0) =    -1008.07273917


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5836: real time      1.5881
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      1.7372: real time      1.7424

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.4447065E-07  (-0.4422854E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2100385 magnetization      -0.0144426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.46870071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42914661
  PAW double counting   =     84490.81166652   -91925.82300100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.80673806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273922 eV

  energy without entropy =    -1008.07273922  energy(sigma->0) =    -1008.07273922


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.7747: real time      1.7796
    TRIAL :  cpu time      1.8350: real time      1.8406
    CORREC:  cpu time      3.2548: real time      3.2640
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.4711: real time      7.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4860161E-04  (-0.1343786E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2110232 magnetization      -0.0144424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66218.64602731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38629074
  PAW double counting   =     84491.94712590   -91926.91186033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.63310704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07269062 eV

  energy without entropy =    -1008.07269062  energy(sigma->0) =    -1008.07269062


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4440: real time      0.4453
    SETDIJ:  cpu time      1.8505: real time      1.8554
    TRIAL :  cpu time      1.9291: real time      1.9348
    CORREC:  cpu time      3.1650: real time      3.1742
    CHARGE:  cpu time      0.1838: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      7.5733: real time      7.5954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1739235E-04  (-0.2531708E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2126195 magnetization      -0.0144281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66218.82948891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39357424
  PAW double counting   =     84492.10737406   -91927.16201173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.36704310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270801 eV

  energy without entropy =    -1008.07270801  energy(sigma->0) =    -1008.07270801


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5210: real time      0.5222
    SETDIJ:  cpu time      1.8603: real time      1.8654
    TRIAL :  cpu time      1.8371: real time      1.8427
    CORREC:  cpu time      3.1984: real time      3.2074
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5681: real time      7.5899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138088E-04  (-0.9671598E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132464 magnetization      -0.0144275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.17433827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41469756
  PAW double counting   =     84491.18973588   -91926.17274938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.11495260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07271939 eV

  energy without entropy =    -1008.07271939  energy(sigma->0) =    -1008.07271939


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4456: real time      0.4470
    SETDIJ:  cpu time      1.8573: real time      1.8622
    TRIAL :  cpu time      1.9513: real time      1.9571
    CORREC:  cpu time      3.2013: real time      3.2104
    EDDIAG:  cpu time      0.4982: real time      0.4993
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.1047: real time      8.1282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9682306E-05  (-0.1973380E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2130558 magnetization      -0.0144267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88732741
  Ewald energy   TEWEN  =     -3248.37928159
  -Hartree energ DENC   =    -66219.28753365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41910001
  PAW double counting   =     84491.33155136   -91926.38064361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.94009061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07272907 eV

  energy without entropy =    -1008.07272907  energy(sigma->0) =    -1008.07272907


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


  average scaling for gradient   0.7212


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6933       2 -53.8359       3 -54.1391       4 -54.1984       5 -52.6749
       6 -51.6966       7 -51.7704       8 -52.0440       9 -51.6407      10-106.2506
      11-105.8511      12-105.5182      13-106.3018      14-105.4508      15-106.0130
      16-104.7824      17-105.6657      18-105.3090      19-105.6063      20-105.7282
      21-105.4998      22-104.6400      23-105.5469      24 -84.9089      25 -85.6247
      26 -85.2763      27 -86.0131      28 -85.3078      29 -84.3913      30 -85.1482
      31 -85.2207      32 -86.0695      33 -85.4406      34 -85.5541      35 -84.9971
      36 -85.0352      37 -85.4803      38-125.3152      39-125.6475      40-126.2797
      41-123.5354      42-125.4192      43-126.7754      44-125.2450      45-125.5797
      46-125.9299      47-125.4407      48-125.3902      49-123.8341      50-124.0753
      51-126.8404      52-123.4167      53-125.6147      54-125.2873      55-125.7266
      56-125.0494      57-125.7527      58-125.4002      59-123.3986      60-125.3295
      61-126.7235      62-123.8809      63-125.8171      64-125.4060      65-123.3724
      66-126.2958      67-123.7187      68-125.2974      69-125.4872      70-126.7237
      71-125.3195      72-125.5959      73-125.5452      74-125.0546      75-125.6157
      76-125.4517      77-125.0451      78-125.9614      79-125.8759      80-125.5544
      81-125.4743      82-125.7323      83-125.1153      84-125.1697      85-125.4607
      86-125.0679      87-125.0935      88-124.5615      89-125.3080      90-125.5724
      91-125.0628      92-125.2915      93-126.7034      94-125.2524      95-123.9041
      96-125.8667      97-125.4859      98-125.3999      99-123.6102     100-123.6012
     101-123.7733     102-126.2913     103-123.6721     104-125.4369     105-126.5135
     106-126.5344     107-125.9425     108-125.4948     109-124.8846
 
 
 
 E-fermi :  -0.4721     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4720532725

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1448      1.00000
      2    -140.0848      1.00000
      3    -139.7839      1.00000
      4    -138.6155      1.00000
      5    -137.9832      1.00000
      6    -137.7070      1.00000
      7    -137.6298      1.00000
      8    -137.5771      1.00000
      9    -115.0572      1.00000
     10    -107.1262      1.00000
     11    -107.0761      1.00000
     12    -106.8376      1.00000
     13    -106.6767      1.00000
     14    -106.5516      1.00000
     15    -106.4903      1.00000
     16    -106.4304      1.00000
     17    -106.3717      1.00000
     18    -106.3412      1.00000
     19    -106.3232      1.00000
     20    -106.2741      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4618      1.00000
     24     -94.3954      1.00000
     25     -94.3791      1.00000
     26     -94.3359      1.00000
     27     -94.3160      1.00000
     28     -94.3111      1.00000
     29     -94.2551      1.00000
     30     -94.0240      1.00000
     31     -94.0108      1.00000
     32     -93.9635      1.00000
     33     -92.8751      1.00000
     34     -92.8405      1.00000
     35     -92.7741      1.00000
     36     -92.2275      1.00000
     37     -92.1904      1.00000
     38     -92.1733      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8876      1.00000
     43     -91.8368      1.00000
     44     -91.8312      1.00000
     45     -91.8136      1.00000
     46     -91.7737      1.00000
     47     -91.7619      1.00000
     48     -71.0619      1.00000
     49     -70.9683      1.00000
     50     -70.8307      1.00000
     51     -66.8829      1.00000
     52     -66.8501      1.00000
     53     -66.8327      1.00000
     54     -66.8186      1.00000
     55     -66.8058      1.00000
     56     -66.7896      1.00000
     57     -66.5797      1.00000
     58     -66.5619      1.00000
     59     -66.5584      1.00000
     60     -66.4195      1.00000
     61     -66.4033      1.00000
     62     -66.3909      1.00000
     63     -66.3108      1.00000
     64     -66.2832      1.00000
     65     -66.2467      1.00000
     66     -66.2437      1.00000
     67     -66.2288      1.00000
     68     -66.1866      1.00000
     69     -66.1811      1.00000
     70     -66.1625      1.00000
     71     -66.1269      1.00000
     72     -66.1263      1.00000
     73     -66.1113      1.00000
     74     -66.0981      1.00000
     75     -66.0833      1.00000
     76     -66.0758      1.00000
     77     -66.0599      1.00000
     78     -66.0563      1.00000
     79     -66.0362      1.00000
     80     -66.0286      1.00000
     81     -66.0216      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8311      1.00000
     87     -65.3798      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2310      1.00000
     91     -65.1933      1.00000
     92     -65.1470      1.00000
     93     -25.6194      1.00000
     94     -25.3033      1.00000
     95     -25.0412      1.00000
     96     -24.9854      1.00000
     97     -24.8894      1.00000
     98     -24.8289      1.00000
     99     -24.6912      1.00000
    100     -24.6504      1.00000
    101     -24.5479      1.00000
    102     -24.3978      1.00000
    103     -24.3527      1.00000
    104     -24.3314      1.00000
    105     -24.1600      1.00000
    106     -23.8730      1.00000
    107     -23.4673      1.00000
    108     -23.3194      1.00000
    109     -23.2458      1.00000
    110     -23.1700      1.00000
    111     -22.9449      1.00000
    112     -22.9053      1.00000
    113     -22.7880      1.00000
    114     -22.7729      1.00000
    115     -22.6675      1.00000
    116     -22.6505      1.00000
    117     -22.6170      1.00000
    118     -22.5856      1.00000
    119     -22.5003      1.00000
    120     -22.4786      1.00000
    121     -22.3647      1.00000
    122     -22.3318      1.00000
    123     -22.3166      1.00000
    124     -22.2810      1.00000
    125     -22.2348      1.00000
    126     -22.2183      1.00000
    127     -22.1691      1.00000
    128     -22.1462      1.00000
    129     -22.1358      1.00000
    130     -22.0603      1.00000
    131     -22.0467      1.00000
    132     -22.0319      1.00000
    133     -22.0207      1.00000
    134     -22.0032      1.00000
    135     -21.9826      1.00000
    136     -21.9687      1.00000
    137     -21.9551      1.00000
    138     -21.9407      1.00000
    139     -21.9202      1.00000
    140     -21.8896      1.00000
    141     -21.8602      1.00000
    142     -21.8525      1.00000
    143     -21.8097      1.00000
    144     -21.7971      1.00000
    145     -21.7523      1.00000
    146     -21.7231      1.00000
    147     -21.6786      1.00000
    148     -21.6412      1.00000
    149     -21.6365      1.00000
    150     -21.5453      1.00000
    151     -21.5208      1.00000
    152     -20.8178      1.00000
    153     -20.5511      1.00000
    154     -20.5414      1.00000
    155     -20.3989      1.00000
    156     -20.1165      1.00000
    157     -20.0795      1.00000
    158     -19.8954      1.00000
    159     -19.8582      1.00000
    160     -19.8199      1.00000
    161     -19.8034      1.00000
    162     -19.7063      1.00000
    163     -19.6560      1.00000
    164     -19.4916      1.00000
    165     -14.0727      1.00000
    166     -13.2955      1.00000
    167     -13.2128      1.00000
    168     -12.9746      1.00000
    169     -12.6828      1.00000
    170     -12.4119      1.00000
    171     -12.2327      1.00000
    172     -12.1706      1.00000
    173     -12.0776      1.00000
    174     -11.8622      1.00000
    175     -11.8036      1.00000
    176     -11.6898      1.00000
    177     -11.6535      1.00000
    178     -11.4144      1.00000
    179     -11.1461      1.00000
    180     -10.7973      1.00000
    181     -10.7614      1.00000
    182     -10.7188      1.00000
    183     -10.5865      1.00000
    184     -10.4447      1.00000
    185     -10.3492      1.00000
    186     -10.2456      1.00000
    187     -10.1856      1.00000
    188     -10.0864      1.00000
    189     -10.0545      1.00000
    190      -9.9544      1.00000
    191      -9.8796      1.00000
    192      -9.7928      1.00000
    193      -9.7603      1.00000
    194      -9.6491      1.00000
    195      -9.6041      1.00000
    196      -9.4636      1.00000
    197      -9.4181      1.00000
    198      -9.3776      1.00000
    199      -9.3182      1.00000
    200      -9.2896      1.00000
    201      -9.2476      1.00000
    202      -9.2105      1.00000
    203      -9.1509      1.00000
    204      -9.0879      1.00000
    205      -9.0289      1.00000
    206      -8.9993      1.00000
    207      -8.9748      1.00000
    208      -8.9160      1.00000
    209      -8.8758      1.00000
    210      -8.8584      1.00000
    211      -8.8280      1.00000
    212      -8.7996      1.00000
    213      -8.7359      1.00000
    214      -8.6930      1.00000
    215      -8.6392      1.00000
    216      -8.6018      1.00000
    217      -8.4922      1.00000
    218      -8.4863      1.00000
    219      -8.4364      1.00000
    220      -8.4087      1.00000
    221      -8.3193      1.00000
    222      -8.2299      1.00000
    223      -8.1481      1.00000
    224      -7.8833      1.00000
    225      -7.6777      1.00000
    226      -7.5338      1.00000
    227      -7.4777      1.00000
    228      -7.4542      1.00000
    229      -7.4306      1.00000
    230      -7.3033      1.00000
    231      -7.2841      1.00000
    232      -7.1871      1.00000
    233      -7.1406      1.00000
    234      -7.0792      1.00000
    235      -7.0376      1.00000
    236      -6.9192      1.00000
    237      -6.8960      1.00000
    238      -6.8677      1.00000
    239      -6.7464      1.00000
    240      -6.7373      1.00000
    241      -6.7161      1.00000
    242      -6.6814      1.00000
    243      -6.6389      1.00000
    244      -6.5840      1.00000
    245      -6.5625      1.00000
    246      -6.5605      1.00000
    247      -6.5230      1.00000
    248      -6.4876      1.00000
    249      -6.4797      1.00000
    250      -6.4687      1.00000
    251      -6.4164      1.00000
    252      -6.4118      1.00000
    253      -6.3787      1.00000
    254      -6.3726      1.00000
    255      -6.3482      1.00000
    256      -6.3330      1.00000
    257      -6.2967      1.00000
    258      -6.2514      1.00000
    259      -6.2038      1.00000
    260      -6.1515      1.00000
    261      -6.1181      1.00000
    262      -6.0848      1.00000
    263      -6.0810      1.00000
    264      -6.0473      1.00000
    265      -5.9872      1.00000
    266      -5.9630      1.00000
    267      -5.9362      1.00000
    268      -5.9153      1.00000
    269      -5.8953      1.00000
    270      -5.8846      1.00000
    271      -5.8417      1.00000
    272      -5.8164      1.00000
    273      -5.7874      1.00000
    274      -5.7481      1.00000
    275      -5.7069      1.00000
    276      -5.6914      1.00000
    277      -5.6552      1.00000
    278      -5.5743      1.00000
    279      -5.5469      1.00000
    280      -5.5125      1.00000
    281      -5.4917      1.00000
    282      -5.4772      1.00000
    283      -5.4535      1.00000
    284      -5.4300      1.00000
    285      -5.4005      1.00000
    286      -5.3855      1.00000
    287      -5.3663      1.00000
    288      -5.3446      1.00000
    289      -5.2994      1.00000
    290      -5.2866      1.00000
    291      -5.2617      1.00000
    292      -5.2327      1.00000
    293      -5.1968      1.00000
    294      -5.1912      1.00000
    295      -5.1797      1.00000
    296      -5.1557      1.00000
    297      -5.1327      1.00000
    298      -5.1174      1.00000
    299      -5.1040      1.00000
    300      -5.0908      1.00000
    301      -5.0616      1.00000
    302      -5.0440      1.00000
    303      -4.9810      1.00000
    304      -4.9562      1.00000
    305      -4.9150      1.00000
    306      -4.9032      1.00000
    307      -4.8502      1.00000
    308      -4.7681      1.00000
    309      -4.7296      1.00000
    310      -4.7094      1.00000
    311      -4.6652      1.00000
    312      -4.6476      1.00000
    313      -4.6295      1.00000
    314      -4.5742      1.00000
    315      -4.5392      1.00000
    316      -4.5125      1.00000
    317      -4.4904      1.00000
    318      -4.4577      1.00000
    319      -4.4394      1.00000
    320      -4.4236      1.00000
    321      -4.3721      1.00000
    322      -4.3256      1.00000
    323      -4.3141      1.00000
    324      -4.3008      1.00000
    325      -4.2907      1.00000
    326      -4.2496      1.00000
    327      -4.2161      1.00000
    328      -4.2126      1.00000
    329      -4.1808      1.00000
    330      -4.1528      1.00000
    331      -4.1436      1.00000
    332      -4.1308      1.00000
    333      -4.1167      1.00000
    334      -4.0907      1.00000
    335      -4.0693      1.00000
    336      -4.0256      1.00000
    337      -4.0080      1.00000
    338      -3.9804      1.00000
    339      -3.9591      1.00000
    340      -3.9404      1.00000
    341      -3.9270      1.00000
    342      -3.9054      1.00000
    343      -3.8965      1.00000
    344      -3.8748      1.00000
    345      -3.8498      1.00000
    346      -3.8326      1.00000
    347      -3.8164      1.00000
    348      -3.8090      1.00000
    349      -3.7649      1.00000
    350      -3.7447      1.00000
    351      -3.7221      1.00000
    352      -3.6866      1.00000
    353      -3.6501      1.00000
    354      -3.6061      1.00000
    355      -3.5913      1.00000
    356      -3.5665      1.00000
    357      -3.5217      1.00000
    358      -3.5025      1.00000
    359      -3.4786      1.00000
    360      -3.4515      1.00000
    361      -3.4289      1.00000
    362      -3.3753      1.00000
    363      -3.3354      1.00000
    364      -3.3124      1.00000
    365      -3.2977      1.00000
    366      -3.2899      1.00000
    367      -3.2166      1.00000
    368      -3.0995      1.00000
    369      -2.9469      1.00000
    370      -2.8709      1.00000
    371      -2.8530      1.00000
    372      -2.7183      1.00000
    373      -2.6846      1.00000
    374      -2.6804      1.00000
    375      -2.6566      1.00000
    376      -2.5782      1.00000
    377      -2.5026      1.00000
    378      -2.4928      1.00000
    379      -2.1759      1.00000
    380      -2.0652      1.00000
    381      -1.4957      1.00000
    382      -1.4142      1.00000
    383      -1.1140      1.00000
    384      -0.8802      1.00000
    385      -0.8285      1.00000
    386       1.3208      0.00000
    387       3.1884      0.00000
    388       3.7906      0.00000
    389       4.1482      0.00000
    390       4.2439      0.00000
    391       4.5718      0.00000
    392       4.6595      0.00000
    393       4.7299      0.00000
    394       4.8403      0.00000
    395       4.9502      0.00000
    396       5.0833      0.00000
    397       5.2477      0.00000
    398       5.2509      0.00000
    399       5.3734      0.00000
    400       5.4148      0.00000
    401       5.4714      0.00000
    402       5.5446      0.00000
    403       5.5710      0.00000
    404       5.6188      0.00000
    405       5.6616      0.00000
    406       5.6871      0.00000
    407       5.7949      0.00000
    408       5.8940      0.00000
    409       6.0294      0.00000
    410       6.0725      0.00000
    411       6.1665      0.00000
    412       6.2243      0.00000
    413       6.2725      0.00000
    414       6.2795      0.00000
    415       6.2951      0.00000
    416       6.3952      0.00000
    417       6.4496      0.00000
    418       6.4667      0.00000
    419       6.5017      0.00000
    420       6.5467      0.00000
    421       6.6235      0.00000
    422       6.6463      0.00000
    423       6.6827      0.00000
    424       6.6950      0.00000
    425       6.7368      0.00000
    426       6.7386      0.00000
    427       6.7774      0.00000
    428       6.7949      0.00000
    429       6.8270      0.00000
    430       6.8558      0.00000
    431       6.8824      0.00000
    432       6.8877      0.00000
    433       6.9084      0.00000
    434       6.9388      0.00000
    435       6.9720      0.00000
    436       6.9869      0.00000
    437       7.0220      0.00000
    438       7.0653      0.00000
    439       7.0793      0.00000
    440       7.0964      0.00000
    441       7.1276      0.00000
    442       7.1456      0.00000
    443       7.1739      0.00000
    444       7.2152      0.00000
    445       7.2556      0.00000
    446       7.2921      0.00000
    447       7.3452      0.00000
    448       7.3737      0.00000
    449       7.3796      0.00000
    450       7.4369      0.00000
    451       7.4439      0.00000
    452       7.4833      0.00000
    453       7.5245      0.00000
    454       7.5567      0.00000
    455       7.5670      0.00000
    456       7.5962      0.00000
    457       7.6256      0.00000
    458       7.6468      0.00000
    459       7.6542      0.00000
    460       7.6824      0.00000
    461       7.6960      0.00000
    462       7.7294      0.00000
    463       7.7686      0.00000
    464       7.7991      0.00000
    465       7.8246      0.00000
    466       7.8318      0.00000
    467       7.8739      0.00000
    468       7.8853      0.00000
    469       7.9267      0.00000
    470       7.9510      0.00000
    471       7.9608      0.00000
    472       8.0084      0.00000
    473       8.0619      0.00000
    474       8.0674      0.00000
    475       8.0792      0.00000
    476       8.1078      0.00000
    477       8.1133      0.00000
    478       8.1490      0.00000
    479       8.2081      0.00000
    480       8.2460      0.00000
    481       8.2856      0.00000
    482       8.3118      0.00000
    483       8.3399      0.00000
    484       8.3632      0.00000
    485       8.3903      0.00000
    486       8.4330      0.00000
    487       8.4448      0.00000
    488       8.4632      0.00000
    489       8.5264      0.00000
    490       8.5726      0.00000
    491       8.5979      0.00000
    492       8.6095      0.00000
    493       8.6521      0.00000
    494       8.6591      0.00000
    495       8.6822      0.00000
    496       8.7059      0.00000
    497       8.7210      0.00000
    498       8.7662      0.00000
    499       8.7959      0.00000
    500       8.8070      0.00000
    501       8.8409      0.00000
    502       8.8769      0.00000
    503       8.9268      0.00000
    504       8.9571      0.00000
    505       9.0047      0.00000
    506       9.0380      0.00000
    507       9.0523      0.00000
    508       9.0795      0.00000
    509       9.1230      0.00000
    510       9.1387      0.00000
    511       9.1839      0.00000
    512       9.2169      0.00000
    513       9.2386      0.00000
    514       9.2757      0.00000
    515       9.2892      0.00000
    516       9.3703      0.00000
    517       9.3767      0.00000
    518       9.4159      0.00000
    519       9.4346      0.00000
    520       9.4647      0.00000
 Fermi energy:        -0.4720532725

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1449      1.00000
      2    -140.0848      1.00000
      3    -139.7839      1.00000
      4    -138.6155      1.00000
      5    -137.9833      1.00000
      6    -137.7070      1.00000
      7    -137.6298      1.00000
      8    -137.5771      1.00000
      9    -115.0575      1.00000
     10    -107.1262      1.00000
     11    -107.0761      1.00000
     12    -106.8376      1.00000
     13    -106.6767      1.00000
     14    -106.5516      1.00000
     15    -106.4918      1.00000
     16    -106.4304      1.00000
     17    -106.3718      1.00000
     18    -106.3412      1.00000
     19    -106.3232      1.00000
     20    -106.2741      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4619      1.00000
     24     -94.3955      1.00000
     25     -94.3791      1.00000
     26     -94.3359      1.00000
     27     -94.3160      1.00000
     28     -94.3111      1.00000
     29     -94.2551      1.00000
     30     -94.0240      1.00000
     31     -94.0108      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.866  16.273 -16.433  -0.077   0.099  -0.123  -0.067   0.088
 16.273   3.731  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.433  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.964  -0.022  -0.024 -64.472  -0.023
  0.099  -0.015   0.026  -0.022 -74.004   0.007  -0.023 -64.516
 -0.123   0.018  -0.025  -0.024   0.007 -73.934  -0.010   0.002
 -0.067   0.009  -0.004 -64.472  -0.023  -0.010 -56.251  -0.024
  0.088  -0.014   0.009  -0.023 -64.516   0.002  -0.024 -56.296
 -0.108   0.016  -0.010  -0.010   0.002 -64.448   0.000  -0.002
 -0.040   0.004  -0.018   8.085   0.033  -0.108   4.585   0.039
  0.061  -0.010  -0.023   0.033   8.155   0.046   0.039   4.667
 -0.069   0.012   0.007  -0.108   0.046   8.113  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.866  16.273 -16.433  -0.077   0.099  -0.123  -0.067   0.088
 16.273   3.731  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.433  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.965  -0.022  -0.024 -64.472  -0.023
  0.099  -0.015   0.026  -0.022 -74.005   0.007  -0.023 -64.516
 -0.123   0.018  -0.025  -0.024   0.007 -73.934  -0.010   0.002
 -0.067   0.009  -0.004 -64.472  -0.023  -0.010 -56.251  -0.024
  0.088  -0.014   0.009  -0.023 -64.516   0.002  -0.024 -56.296
 -0.108   0.016  -0.010  -0.010   0.002 -64.448  -0.000  -0.002
 -0.040   0.004  -0.018   8.085   0.033  -0.109   4.585   0.039
  0.061  -0.010  -0.023   0.033   8.155   0.046   0.039   4.667
 -0.069   0.012   0.007  -0.109   0.046   8.113  -0.118   0.050
 -0.014   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.002
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.598   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.598   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.075   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.075  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.002  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.046   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.074   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
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  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
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  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
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 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0046: real time      0.0046
    FORNL :  cpu time      0.2608: real time      0.2615
    STRESS:  cpu time      2.7647: real time      2.7722
    FORCOR:  cpu time      0.4135: real time      0.4149
    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   963.88733   963.88733   963.88733
  Ewald   -2271.49181  1521.82012 -2499.04547  2400.14892 -2562.08963  1568.59648
  Hartree 20945.94075 24325.20800 20948.10338  2096.41428 -2405.58078  1607.96525
  E(xc)   -4579.92219 -4580.09874 -4578.94370     0.25238    -0.14036     0.22307
  Local  -34023.47368-41192.38107-33828.20600 -4479.89475  4967.78460 -3188.90050
  n-local   434.13564   438.50820   423.14526    -5.52765    10.28825     3.33196
  augment  3757.68381  3756.77908  3762.15158    -3.55214     0.49522     2.86385
  Kinetic 14774.26232 14768.33937 14809.50953    -7.85568   -10.56415     5.75559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.02217     2.06228     0.60191    -0.01463     0.19315    -0.16431
  in kB       0.68962     1.39133     0.40608    -0.00987     0.13031    -0.11085
  external pressure =        0.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746146982  0.007709036  0.056260815     0.072726172  0.042261825 -0.000541160
    -6.871435845 11.825080629  0.030047721    -0.000045525  0.084540737 -0.000461014
     0.062378269  0.079680279 14.605599320    -0.000280048 -0.000336716  0.068469926

  length of vectors
    13.746264276 13.676624778 14.605949866     0.084115699  0.084542006  0.068471326


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.785E+01 -.675E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.731E+02   -.392E+03 -.974E+02 0.611E+02   -.185E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.863E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.554E+00 0.363E+00 -.687E+00
   0.589E+02 -.412E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.335E+00 -.203E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.859E+00 -.492E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.272E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.469E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.815E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.210E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.119E+00 -.647E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.329E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.900E+00 -.581E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.846E+01 0.179E+03   0.504E+02 0.835E+01 -.181E+03   0.223E+00 0.146E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.480E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.766E+00 0.493E+00 0.639E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.960E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.857E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.615E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.202E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.795E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.487E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.185E+01 -.254E+02 0.797E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.954E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.999E+01 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.789E+01 -.354E+01
   -.589E+02 0.838E+01 -.301E+03   0.392E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.572E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.696E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.228E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.404E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.667E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.894E+01
   0.634E+02 -.150E+03 -.345E+03   -.417E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.507E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.783E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.593E+02 -.852E+01 0.465E+03   0.364E+02 0.713E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.388E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.309E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.932E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.125E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.833E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.252E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.847E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.737E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.943E+01 -.658E+02   -.294E+03 -.193E+02 0.430E+02   0.681E+01 0.998E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.441E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.928E+00 0.156E+02 -.802E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.822E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.565E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.806E+01 0.531E+02   0.853E-12 0.171E-12 -.455E-12   0.137E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04446      0.25211         0.007021     -0.029132      0.024428
      1.53344      5.23761     11.36130        -0.053881     -0.046277      0.008698
      8.43412      1.25371      6.43842        -0.040338     -0.075454     -0.014822
     -1.53464     10.62827      8.23073         0.030993      0.062255      0.010525
      5.57479      6.36579      2.38186         0.102866      0.022473     -0.196858
     -3.03333      8.01035      8.13660        -0.022887      0.018042     -0.006729
      3.75654      4.09977      3.43088        -0.002803     -0.075017      0.029988
      3.17695      7.85485     11.31378         0.020425      0.015606      0.042960
      9.90363      3.94011      6.61357         0.008839     -0.030130     -0.023195
      3.23094      0.10470     13.11027         0.009411      0.015486     -0.006751
     12.20519      2.80469     13.10651         0.005774      0.027999     -0.015437
      5.31258      9.28817     13.09418         0.046501      0.017982      0.015503
      8.36634      9.19348      1.67336         0.000727     -0.025993     -0.030757
      1.55948      2.76140      1.52991         0.023497      0.028633      0.001393
     10.61320      0.02633      1.63800         0.003418     -0.006977     -0.024324
     -1.53077      5.28212      8.17844         0.005506      0.001956      0.010274
      3.12237      7.83594      8.23785         0.023033      0.030940      0.014896
      9.94054      3.93871      3.41521         0.017721      0.002311      0.052910
      5.26250      1.34782      3.46505         0.020166      0.006124      0.009903
      1.60414     10.62103     11.29048         0.000663     -0.019126      0.008245
     -3.00817      8.06015     11.33216        -0.022077      0.013317     -0.017317
      8.45007      6.61612      6.54103        -0.012035     -0.002341     -0.000060
      3.73743      4.06103      6.46211        -0.009349     -0.025563      0.002757
     -1.51902      2.71005      1.64374        -0.004871      0.061946     -0.033419
     -1.48298     10.72485     11.38336        -0.039290      0.087200     -0.001239
     -1.48459      5.33745     11.41592         0.029934      0.009399      0.068530
      5.36908      1.30316      6.53988         0.097983     -0.113552      0.079814
      5.33721      9.26982      1.72212         0.042944     -0.159720     -0.190507
      5.30326      6.74260      6.37634         0.075536      0.015614     -0.017512
      3.14855      0.05239      1.50851         0.045703      0.052067     -0.065978
      1.51413      5.14661      8.23075        -0.155333     -0.081773      0.046456
      1.53171     10.61527      8.18848        -0.147247      0.219865     -0.004379
      8.33514      1.22736      3.31831        -0.029043      0.008217      0.053555
      8.42023      9.18108     13.10961        -0.042144      0.020836     -0.086786
      8.41906      6.59182      3.43061         0.019183     -0.086720      0.041717
     10.64566      0.13317     13.05888         0.019494     -0.002547     -0.039255
      1.51588      2.75196     12.97742        -0.097123      0.010590     -0.103342
     11.74928      1.28687      1.99133         0.007519     -0.010831      0.006186
     -1.93542      9.35779     11.84492        -0.015537     -0.032182      0.023606
      0.01067      5.49323     11.89131        -0.033655      0.009572      0.007062
     -1.86944      6.93561      7.89069         0.022627      0.009642     -0.024898
      1.94104      6.57542      7.93723         0.026220      0.060987     -0.027696
      6.87524      1.54020      6.86934        -0.081351      0.008194     -0.002150
      4.85924     10.93897     12.74985        -0.027369      0.066059     -0.010065
      6.76072      9.74456      2.04458        -0.014896     -0.014129      0.005665
     -4.74465     10.57990     13.07296        -0.002664     -0.029969      0.005242
      8.79437      2.63857      3.04625        -0.000425      0.006141     -0.018047
      4.92449      5.31476      6.80622        -0.007557     -0.012501      0.019724
      4.95038      3.00731      3.43294        -0.023778      0.046438      0.003371
      2.02036      8.98204     11.37051         0.005614     -0.017852     -0.003082
      0.03306     10.37539      7.83153         0.099901     -0.016344     -0.000346
      8.69316      4.95585      6.89706        -0.031439     -0.013901      0.017034
      0.09085      2.45041     12.52456         0.072074      0.015135      0.021440
      1.99025      1.04318      1.58054         0.004087     -0.027316      0.005348
      6.87561      6.37794      3.43705         0.009437      0.011749      0.013446
     11.34615      3.72664      2.41347         0.028758     -0.022196     -0.011691
     -2.37206     11.81146     11.96351         0.044742     -0.030304     -0.037091
     -2.09567      4.19910     12.20922        -0.029154      0.004021      0.000717
     11.15973      4.14573      7.56575         0.006785      0.004185      0.017610
      4.36829      7.77934      7.01248        -0.037636      0.028124      0.014300
      4.88865      0.24336      7.56733        -0.004050      0.065387     -0.043743
      4.35414      8.12437     12.35178        -0.083431     -0.062680     -0.077725
      5.03338      7.95832      2.47733        -0.003969      0.067769     -0.024790
      4.19694      0.32309      2.56875        -0.027180     -0.015923     -0.013162
     -4.37191      7.75609      7.32921         0.005155     -0.000384      0.003580
      2.09097      3.88270     12.07410         0.005547     -0.051618      0.031955
      2.65394      3.76232      2.32394         0.000716     -0.002930      0.000268
      2.51476     11.69895     12.28118         0.010805      0.011289      0.005985
      8.79095      7.79234      2.56328         0.017782      0.071188     -0.044137
      2.02892     11.67995      7.18168        -0.003719     -0.072879      0.043957
      2.50610      4.13384      7.69588         0.010914     -0.020921     -0.000606
     -4.47371      8.20163     12.27500         0.003867      0.000870     -0.008145
      9.18145      0.20202      2.59901         0.006804     -0.026046     -0.007118
     -0.08132      2.85774      2.11421        -0.034313     -0.004769      0.003398
     -0.04571     10.96965     11.75620        -0.002457      0.002544      0.008363
     -2.18843      6.61287     11.81290         0.010026      0.011057      0.014459
      0.12626      4.88382      7.70904         0.090791      0.015537      0.019668
      2.28576      9.35623      7.92774         0.093275     -0.176480     -0.027652
      4.60558      2.55780      6.80697        -0.043859      0.077229      0.016706
      6.99901      9.18824     12.59222         0.061019      0.007244      0.010451
      4.35512     10.31229      2.20862        -0.049173      0.056142      0.019563
      2.38784      1.54898     12.70911        -0.012483     -0.015655     -0.004451
      9.10444      5.36852      2.84680        -0.034542      0.039191     -0.006408
      6.74497      7.06058      6.73007        -0.054469     -0.007759     -0.014459
      6.89122      1.01271      2.93849         0.003764     -0.014934     -0.010444
     -2.42804      9.48904      7.64314        -0.066028     -0.076294     -0.038750
      2.46579      6.43554     11.75545         0.065316      0.084125      0.017218
      4.41571      5.56111      3.11322        -0.043741     -0.019180      0.031842
     11.14707      1.51888     12.68564        -0.028898     -0.035761     -0.004851
     -4.25258     10.46203      1.76598        -0.009099     -0.036527      0.001901
      9.34472      2.40780      6.95051         0.063691      0.078377      0.032524
     -1.60784      2.97916      0.14109        -0.002124      0.002137      0.084211
     -1.62289     10.84056      9.83186        -0.004329     -0.006829      0.053621
     -1.49447      5.04836      9.94562        -0.008176      0.008825     -0.096666
      3.72987      7.70436      9.81403        -0.010066     -0.005231     -0.025854
      5.22687      0.74549      5.14682        -0.011418     -0.014221     -0.030860
      5.19141      9.04042      0.22431         0.021866      0.018683      0.231141
      3.80735      0.11266      0.11852        -0.015238      0.012022      0.075468
     10.31641      3.92679      5.06173        -0.006713     -0.006523     -0.034282
      5.98584      5.91100      0.92457         0.015286      0.040167      0.102527
     -3.34552      8.20172      9.69810         0.012026     -0.005455      0.019209
      1.49825      4.92073      9.78078         0.004995      0.006930     -0.104282
      3.09889      4.16732      4.90002         0.016595      0.003905     -0.000811
      3.42872     11.89447     14.57959        -0.007957     -0.001884      0.041820
      8.39670      8.64755     14.58857         0.034179     -0.008992      0.109836
      8.48351      0.92138      4.85457         0.002838     -0.000917     -0.048632
      1.65537     11.16078      9.59017         0.001340     -0.013061     -0.039085
      1.56996      3.22547     14.40878         0.003667      0.016345      0.049846
      8.84143      6.87920      4.84271         0.003948     -0.004366      0.007824
 -----------------------------------------------------------------------------------
    total drift:                                0.249287      0.385775      0.017162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07272907 eV

  energy  without entropy=    -1008.07272907  energy(sigma->0) =    -1008.07272907
 
 d Force = 0.1395422E-04[ 0.138E-04, 0.141E-04]  d Energy = 0.2959190E-04-0.156E-04
 d Force = 0.3316617E-03[ 0.331E-03, 0.332E-03]  d Ewald  =-0.3291378E-04 0.365E-03


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


    POTLOK:  cpu time      2.2899: real time      2.2960


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


 stress matrix after NEB project (eV)
      1.02217     -0.01274     -0.16431
     -0.01463      2.06228      0.19108
     -0.16542      0.19315      0.60191
  FORCES: max atom, RMS     0.264653    0.081485
  FORCE total and by dimension    0.850724    0.231141
  Stress total and by dimension    2.405964    2.062275


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


    WAVPRE:  cpu time     11.5907: real time     11.7950
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1650: real time      0.1654
    POTLOK:  cpu time      2.2808: real time      2.2871
    EDDIAG:  cpu time      0.5011: real time      0.5027
     LOOP+:  cpu time     62.3139: real time     62.6672


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.4423: real time      2.4490
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4498: real time      2.4565

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.2473874E-04  (-0.6345415E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2130558 magnetization      -0.0144267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.23386233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41659841
  PAW double counting   =     84491.32873863   -91926.36635990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.00200392
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274413 eV

  energy without entropy =    -1008.07274413  energy(sigma->0) =    -1008.07274413


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




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


    TRIAL :  cpu time      1.7039: real time      1.7088
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.7050: real time      1.7101

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2692395E-06  (-0.2710468E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2130558 magnetization      -0.0144267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.23386233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41659841
  PAW double counting   =     84491.32873863   -91926.36635990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.00200419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274440 eV

  energy without entropy =    -1008.07274440  energy(sigma->0) =    -1008.07274440


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




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


    TRIAL :  cpu time      1.5275: real time      1.5318
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5285: real time      1.5331

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1006701E-06  (-0.9886457E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2130558 magnetization      -0.0144267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.23386233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41659841
  PAW double counting   =     84491.32873863   -91926.36635990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.00200429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274450 eV

  energy without entropy =    -1008.07274450  energy(sigma->0) =    -1008.07274450


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5723: real time      1.5766
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5733: real time      1.5779

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) :-0.5337643E-07  (-0.5411587E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2130558 magnetization      -0.0144267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.23386233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41659841
  PAW double counting   =     84491.32873863   -91926.36635990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.00200435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274455 eV

  energy without entropy =    -1008.07274455  energy(sigma->0) =    -1008.07274455


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5250: real time      1.5294
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1500: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      1.6761: real time      1.6814

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3926107E-07  (-0.3925226E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2123946 magnetization      -0.0144212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.23386233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41659841
  PAW double counting   =     84491.32873863   -91926.36635990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.00200439
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274459 eV

  energy without entropy =    -1008.07274459  energy(sigma->0) =    -1008.07274459


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4439: real time      0.4450
    SETDIJ:  cpu time      1.7753: real time      1.7802
    TRIAL :  cpu time      1.9556: real time      1.9615
    CORREC:  cpu time      3.1936: real time      3.2026
    CHARGE:  cpu time      0.1549: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.5241: real time      7.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1147675E-04  (-0.4060374E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122989 magnetization      -0.0144206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.17998553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41043484
  PAW double counting   =     84491.50682584   -91926.55233932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.04181393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273311 eV

  energy without entropy =    -1008.07273311  energy(sigma->0) =    -1008.07273311


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4465: real time      0.4480
    SETDIJ:  cpu time      1.8457: real time      1.8507
    TRIAL :  cpu time      1.8332: real time      1.8403
    CORREC:  cpu time      3.2345: real time      3.2438
    EDDIAG:  cpu time      0.4957: real time      0.4969
    CHARGE:  cpu time      0.1489: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      8.0053: real time      8.0302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2269080E-06  (-0.4533308E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132076 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88656962
  Ewald energy   TEWEN  =     -3248.37926623
  -Hartree energ DENC   =    -66219.16447141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41018240
  PAW double counting   =     84491.45206384   -91926.48393978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.07071338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273334 eV

  energy without entropy =    -1008.07273334  energy(sigma->0) =    -1008.07273334


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


  average scaling for gradient   0.8682


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6805       2 -53.8364       3 -54.1397       4 -54.1991       5 -52.6752
       6 -51.6967       7 -51.7704       8 -52.0441       9 -51.6408      10-106.2506
      11-105.8512      12-105.5185      13-106.3014      14-105.4508      15-106.0129
      16-104.7824      17-105.6655      18-105.3090      19-105.6062      20-105.7283
      21-105.4998      22-104.6400      23-105.5468      24 -84.9089      25 -85.6249
      26 -85.2768      27 -86.0136      28 -85.3079      29 -84.3918      30 -85.1483
      31 -85.2209      32 -86.0700      33 -85.4408      34 -85.5547      35 -84.9973
      36 -85.0355      37 -85.4807      38-125.3153      39-125.6478      40-126.2798
      41-123.5355      42-125.4194      43-126.7753      44-125.2451      45-125.5798
      46-125.9300      47-125.4406      48-125.3904      49-123.8341      50-124.0757
      51-126.8404      52-123.4167      53-125.6147      54-125.2874      55-125.7264
      56-125.0494      57-125.7530      58-125.4004      59-123.3987      60-125.3304
      61-126.7236      62-123.8809      63-125.8167      64-125.4060      65-123.3725
      66-126.2959      67-123.7187      68-125.2976      69-125.4869      70-126.7237
      71-125.3196      72-125.5960      73-125.5456      74-125.0547      75-125.6160
      76-125.4521      77-125.0452      78-125.9624      79-125.8766      80-125.5536
      81-125.4748      82-125.7327      83-125.1153      84-125.1698      85-125.4608
      86-125.0684      87-125.0939      88-124.5613      89-125.3081      90-125.5725
      91-125.0632      92-125.2916      93-126.7035      94-125.2529      95-123.9041
      96-125.8673      97-125.4851      98-125.4000      99-123.6104     100-123.6033
     101-123.7734     102-126.2913     103-123.6722     104-125.4375     105-126.5147
     106-126.5347     107-125.9427     108-125.4954     109-124.8846
 
 
 
 E-fermi :  -0.4719     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4719340350

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1455      1.00000
      2    -140.0854      1.00000
      3    -139.7844      1.00000
      4    -138.6159      1.00000
      5    -137.9833      1.00000
      6    -137.7071      1.00000
      7    -137.6299      1.00000
      8    -137.5773      1.00000
      9    -115.0434      1.00000
     10    -107.1258      1.00000
     11    -107.0762      1.00000
     12    -106.8376      1.00000
     13    -106.6769      1.00000
     14    -106.5517      1.00000
     15    -106.4901      1.00000
     16    -106.4303      1.00000
     17    -106.3715      1.00000
     18    -106.3414      1.00000
     19    -106.3232      1.00000
     20    -106.2741      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4618      1.00000
     24     -94.3962      1.00000
     25     -94.3798      1.00000
     26     -94.3366      1.00000
     27     -94.3166      1.00000
     28     -94.3118      1.00000
     29     -94.2557      1.00000
     30     -94.0245      1.00000
     31     -94.0113      1.00000
     32     -93.9640      1.00000
     33     -92.8756      1.00000
     34     -92.8410      1.00000
     35     -92.7746      1.00000
     36     -92.2275      1.00000
     37     -92.1905      1.00000
     38     -92.1733      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8877      1.00000
     43     -91.8369      1.00000
     44     -91.8313      1.00000
     45     -91.8137      1.00000
     46     -91.7738      1.00000
     47     -91.7620      1.00000
     48     -71.0481      1.00000
     49     -70.9552      1.00000
     50     -70.8178      1.00000
     51     -66.8825      1.00000
     52     -66.8497      1.00000
     53     -66.8324      1.00000
     54     -66.8187      1.00000
     55     -66.8059      1.00000
     56     -66.7897      1.00000
     57     -66.5797      1.00000
     58     -66.5619      1.00000
     59     -66.5584      1.00000
     60     -66.4196      1.00000
     61     -66.4035      1.00000
     62     -66.3911      1.00000
     63     -66.3109      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2435      1.00000
     67     -66.2285      1.00000
     68     -66.1866      1.00000
     69     -66.1808      1.00000
     70     -66.1625      1.00000
     71     -66.1268      1.00000
     72     -66.1262      1.00000
     73     -66.1111      1.00000
     74     -66.0984      1.00000
     75     -66.0836      1.00000
     76     -66.0757      1.00000
     77     -66.0598      1.00000
     78     -66.0563      1.00000
     79     -66.0361      1.00000
     80     -66.0289      1.00000
     81     -66.0216      1.00000
     82     -66.0121      1.00000
     83     -65.9604      1.00000
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    519       9.4346      0.00000
    520       9.4646      0.00000
 Fermi energy:        -0.4719340350

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1456      1.00000
      2    -140.0854      1.00000
      3    -139.7844      1.00000
      4    -138.6159      1.00000
      5    -137.9834      1.00000
      6    -137.7071      1.00000
      7    -137.6299      1.00000
      8    -137.5773      1.00000
      9    -115.0437      1.00000
     10    -107.1258      1.00000
     11    -107.0762      1.00000
     12    -106.8376      1.00000
     13    -106.6769      1.00000
     14    -106.5517      1.00000
     15    -106.4915      1.00000
     16    -106.4303      1.00000
     17    -106.3717      1.00000
     18    -106.3415      1.00000
     19    -106.3232      1.00000
     20    -106.2741      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4619      1.00000
     24     -94.3962      1.00000
     25     -94.3798      1.00000
     26     -94.3366      1.00000
     27     -94.3166      1.00000
     28     -94.3118      1.00000
     29     -94.2557      1.00000
     30     -94.0245      1.00000
     31     -94.0113      1.00000
     32     -93.9640      1.00000
     33     -92.8755      1.00000
     34     -92.8409      1.00000
     35     -92.7745      1.00000
     36     -92.2277      1.00000
     37     -92.1906      1.00000
     38     -92.1736      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8877      1.00000
     43     -91.8369      1.00000
     44     -91.8314      1.00000
     45     -91.8138      1.00000
     46     -91.7739      1.00000
     47     -91.7621      1.00000
     48     -71.0486      1.00000
     49     -70.9555      1.00000
     50     -70.8180      1.00000
     51     -66.8825      1.00000
     52     -66.8497      1.00000
     53     -66.8324      1.00000
     54     -66.8187      1.00000
     55     -66.8059      1.00000
     56     -66.7897      1.00000
     57     -66.5797      1.00000
     58     -66.5619      1.00000
     59     -66.5584      1.00000
     60     -66.4196      1.00000
     61     -66.4035      1.00000
     62     -66.3911      1.00000
     63     -66.3109      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2456      1.00000
     67     -66.2322      1.00000
     68     -66.1866      1.00000
     69     -66.1823      1.00000
     70     -66.1625      1.00000
     71     -66.1267      1.00000
     72     -66.1262      1.00000
     73     -66.1112      1.00000
     74     -66.0984      1.00000
     75     -66.0836      1.00000
     76     -66.0757      1.00000
     77     -66.0605      1.00000
     78     -66.0563      1.00000
     79     -66.0361      1.00000
     80     -66.0289      1.00000
     81     -66.0216      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8311      1.00000
     87     -65.3798      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2319      1.00000
     91     -65.1931      1.00000
     92     -65.1471      1.00000
     93     -25.6199      1.00000
     94     -25.3038      1.00000
     95     -25.0415      1.00000
     96     -24.9856      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6916      1.00000
    100     -24.6509      1.00000
    101     -24.5486      1.00000
    102     -24.3979      1.00000
    103     -24.3545      1.00000
    104     -24.3324      1.00000
    105     -24.1600      1.00000
    106     -23.8733      1.00000
    107     -23.6756      1.00000
    108     -23.3244      1.00000
    109     -23.2460      1.00000
    110     -23.1710      1.00000
    111     -22.9455      1.00000
    112     -22.9064      1.00000
    113     -22.7884      1.00000
    114     -22.7738      1.00000
    115     -22.6695      1.00000
    116     -22.6522      1.00000
    117     -22.6174      1.00000
    118     -22.5879      1.00000
    119     -22.5009      1.00000
    120     -22.4789      1.00000
    121     -22.3649      1.00000
    122     -22.3319      1.00000
    123     -22.3169      1.00000
    124     -22.2817      1.00000
    125     -22.2351      1.00000
    126     -22.2187      1.00000
    127     -22.1707      1.00000
    128     -22.1464      1.00000
    129     -22.1380      1.00000
    130     -22.0635      1.00000
    131     -22.0469      1.00000
    132     -22.0353      1.00000
    133     -22.0322      1.00000
    134     -22.0033      1.00000
    135     -21.9879      1.00000
    136     -21.9704      1.00000
    137     -21.9590      1.00000
    138     -21.9415      1.00000
    139     -21.9209      1.00000
    140     -21.8902      1.00000
    141     -21.8749      1.00000
    142     -21.8527      1.00000
    143     -21.8381      1.00000
    144     -21.8169      1.00000
    145     -21.8094      1.00000
    146     -21.7770      1.00000
    147     -21.7523      1.00000
    148     -21.6931      1.00000
    149     -21.6581      1.00000
    150     -21.6068      1.00000
    151     -21.5560      1.00000
    152     -20.8195      1.00000
    153     -20.5541      1.00000
    154     -20.5427      1.00000
    155     -20.3995      1.00000
    156     -20.1170      1.00000
    157     -20.0832      1.00000
    158     -19.8955      1.00000
    159     -19.8577      1.00000
    160     -19.8204      1.00000
    161     -19.8052      1.00000
    162     -19.7090      1.00000
    163     -19.6564      1.00000
    164     -19.4930      1.00000
    165     -14.0735      1.00000
    166     -13.2959      1.00000
    167     -13.2132      1.00000
    168     -12.9755      1.00000
    169     -12.6845      1.00000
    170     -12.4143      1.00000
    171     -12.2332      1.00000
    172     -12.1708      1.00000
    173     -12.0802      1.00000
    174     -11.8634      1.00000
    175     -11.8064      1.00000
    176     -11.6927      1.00000
    177     -11.6574      1.00000
    178     -11.4281      1.00000
    179     -11.4146      1.00000
    180     -10.8198      1.00000
    181     -10.7653      1.00000
    182     -10.7192      1.00000
    183     -10.5946      1.00000
    184     -10.4520      1.00000
    185     -10.3507      1.00000
    186     -10.2466      1.00000
    187     -10.2028      1.00000
    188     -10.1007      1.00000
    189     -10.0618      1.00000
    190      -9.9578      1.00000
    191      -9.8817      1.00000
    192      -9.7938      1.00000
    193      -9.7620      1.00000
    194      -9.6498      1.00000
    195      -9.6049      1.00000
    196      -9.4650      1.00000
    197      -9.4214      1.00000
    198      -9.3790      1.00000
    199      -9.3200      1.00000
    200      -9.3014      1.00000
    201      -9.2500      1.00000
    202      -9.2114      1.00000
    203      -9.1525      1.00000
    204      -9.0896      1.00000
    205      -9.0307      1.00000
    206      -9.0012      1.00000
    207      -8.9755      1.00000
    208      -8.9263      1.00000
    209      -8.8805      1.00000
    210      -8.8589      1.00000
    211      -8.8327      1.00000
    212      -8.8102      1.00000
    213      -8.7394      1.00000
    214      -8.7114      1.00000
    215      -8.6430      1.00000
    216      -8.6163      1.00000
    217      -8.6018      1.00000
    218      -8.4929      1.00000
    219      -8.4450      1.00000
    220      -8.4092      1.00000
    221      -8.3204      1.00000
    222      -8.2702      1.00000
    223      -8.2303      1.00000
    224      -7.9000      1.00000
    225      -7.6807      1.00000
    226      -7.5365      1.00000
    227      -7.4842      1.00000
    228      -7.4558      1.00000
    229      -7.4354      1.00000
    230      -7.3441      1.00000
    231      -7.2919      1.00000
    232      -7.2059      1.00000
    233      -7.1808      1.00000
    234      -7.1037      1.00000
    235      -7.0806      1.00000
    236      -7.0229      1.00000
    237      -6.9011      1.00000
    238      -6.8808      1.00000
    239      -6.8656      1.00000
    240      -6.7405      1.00000
    241      -6.7208      1.00000
    242      -6.6990      1.00000
    243      -6.6594      1.00000
    244      -6.6155      1.00000
    245      -6.5873      1.00000
    246      -6.5619      1.00000
    247      -6.5262      1.00000
    248      -6.4951      1.00000
    249      -6.4893      1.00000
    250      -6.4756      1.00000
    251      -6.4544      1.00000
    252      -6.4141      1.00000
    253      -6.3828      1.00000
    254      -6.3804      1.00000
    255      -6.3525      1.00000
    256      -6.3390      1.00000
    257      -6.3050      1.00000
    258      -6.2570      1.00000
    259      -6.2212      1.00000
    260      -6.1613      1.00000
    261      -6.1200      1.00000
    262      -6.0947      1.00000
    263      -6.0863      1.00000
    264      -6.0588      1.00000
    265      -6.0073      1.00000
    266      -5.9700      1.00000
    267      -5.9406      1.00000
    268      -5.9178      1.00000
    269      -5.8957      1.00000
    270      -5.8939      1.00000
    271      -5.8420      1.00000
    272      -5.8171      1.00000
    273      -5.7881      1.00000
    274      -5.7488      1.00000
    275      -5.7080      1.00000
    276      -5.6917      1.00000
    277      -5.6584      1.00000
    278      -5.5761      1.00000
    279      -5.5512      1.00000
    280      -5.5147      1.00000
    281      -5.4928      1.00000
    282      -5.4815      1.00000
    283      -5.4583      1.00000
    284      -5.4328      1.00000
    285      -5.4157      1.00000
    286      -5.4037      1.00000
    287      -5.3802      1.00000
    288      -5.3462      1.00000
    289      -5.3038      1.00000
    290      -5.2880      1.00000
    291      -5.2675      1.00000
    292      -5.2391      1.00000
    293      -5.2129      1.00000
    294      -5.1988      1.00000
    295      -5.1826      1.00000
    296      -5.1648      1.00000
    297      -5.1395      1.00000
    298      -5.1261      1.00000
    299      -5.1178      1.00000
    300      -5.1006      1.00000
    301      -5.0727      1.00000
    302      -5.0454      1.00000
    303      -4.9972      1.00000
    304      -4.9792      1.00000
    305      -4.9545      1.00000
    306      -4.9154      1.00000
    307      -4.8661      1.00000
    308      -4.7775      1.00000
    309      -4.7657      1.00000
    310      -4.7310      1.00000
    311      -4.6710      1.00000
    312      -4.6504      1.00000
    313      -4.6423      1.00000
    314      -4.6014      1.00000
    315      -4.5590      1.00000
    316      -4.5317      1.00000
    317      -4.4923      1.00000
    318      -4.4737      1.00000
    319      -4.4430      1.00000
    320      -4.4252      1.00000
    321      -4.3877      1.00000
    322      -4.3378      1.00000
    323      -4.3296      1.00000
    324      -4.3100      1.00000
    325      -4.3022      1.00000
    326      -4.2666      1.00000
    327      -4.2321      1.00000
    328      -4.2164      1.00000
    329      -4.1936      1.00000
    330      -4.1736      1.00000
    331      -4.1575      1.00000
    332      -4.1340      1.00000
    333      -4.1220      1.00000
    334      -4.0939      1.00000
    335      -4.0721      1.00000
    336      -4.0300      1.00000
    337      -4.0221      1.00000
    338      -3.9826      1.00000
    339      -3.9711      1.00000
    340      -3.9436      1.00000
    341      -3.9312      1.00000
    342      -3.9085      1.00000
    343      -3.9025      1.00000
    344      -3.8779      1.00000
    345      -3.8526      1.00000
    346      -3.8413      1.00000
    347      -3.8313      1.00000
    348      -3.8203      1.00000
    349      -3.7702      1.00000
    350      -3.7563      1.00000
    351      -3.7246      1.00000
    352      -3.6883      1.00000
    353      -3.6511      1.00000
    354      -3.6149      1.00000
    355      -3.6032      1.00000
    356      -3.5680      1.00000
    357      -3.5282      1.00000
    358      -3.5040      1.00000
    359      -3.4896      1.00000
    360      -3.4561      1.00000
    361      -3.4360      1.00000
    362      -3.4008      1.00000
    363      -3.3489      1.00000
    364      -3.3154      1.00000
    365      -3.3010      1.00000
    366      -3.2919      1.00000
    367      -3.2193      1.00000
    368      -3.1027      1.00000
    369      -2.9481      1.00000
    370      -2.8733      1.00000
    371      -2.8550      1.00000
    372      -2.7197      1.00000
    373      -2.6923      1.00000
    374      -2.6824      1.00000
    375      -2.6689      1.00000
    376      -2.5790      1.00000
    377      -2.5074      1.00000
    378      -2.4931      1.00000
    379      -2.1801      1.00000
    380      -2.0673      1.00000
    381      -1.4856      1.00000
    382      -1.4041      1.00000
    383      -1.3408      1.00000
    384      -1.1040      1.00000
    385      -0.8722      1.00000
    386      -0.8198      1.00000
    387       3.1726      0.00000
    388       3.7861      0.00000
    389       4.1430      0.00000
    390       4.2361      0.00000
    391       4.5668      0.00000
    392       4.6520      0.00000
    393       4.7162      0.00000
    394       4.8113      0.00000
    395       4.9413      0.00000
    396       5.0628      0.00000
    397       5.2260      0.00000
    398       5.2372      0.00000
    399       5.3716      0.00000
    400       5.3941      0.00000
    401       5.4466      0.00000
    402       5.5296      0.00000
    403       5.5491      0.00000
    404       5.6136      0.00000
    405       5.6410      0.00000
    406       5.6601      0.00000
    407       5.7550      0.00000
    408       5.8586      0.00000
    409       6.0263      0.00000
    410       6.0573      0.00000
    411       6.1016      0.00000
    412       6.1581      0.00000
    413       6.1812      0.00000
    414       6.2563      0.00000
    415       6.2750      0.00000
    416       6.3332      0.00000
    417       6.4040      0.00000
    418       6.4472      0.00000
    419       6.4841      0.00000
    420       6.5030      0.00000
    421       6.5308      0.00000
    422       6.5766      0.00000
    423       6.6367      0.00000
    424       6.6727      0.00000
    425       6.6891      0.00000
    426       6.7248      0.00000
    427       6.7422      0.00000
    428       6.7696      0.00000
    429       6.8076      0.00000
    430       6.8521      0.00000
    431       6.8585      0.00000
    432       6.8806      0.00000
    433       6.8832      0.00000
    434       6.9317      0.00000
    435       6.9501      0.00000
    436       6.9688      0.00000
    437       7.0165      0.00000
    438       7.0513      0.00000
    439       7.0727      0.00000
    440       7.0895      0.00000
    441       7.1170      0.00000
    442       7.1408      0.00000
    443       7.1675      0.00000
    444       7.1786      0.00000
    445       7.2433      0.00000
    446       7.2820      0.00000
    447       7.3279      0.00000
    448       7.3510      0.00000
    449       7.3704      0.00000
    450       7.4249      0.00000
    451       7.4297      0.00000
    452       7.4746      0.00000
    453       7.4971      0.00000
    454       7.5248      0.00000
    455       7.5597      0.00000
    456       7.5704      0.00000
    457       7.6183      0.00000
    458       7.6277      0.00000
    459       7.6457      0.00000
    460       7.6520      0.00000
    461       7.6855      0.00000
    462       7.7241      0.00000
    463       7.7495      0.00000
    464       7.7845      0.00000
    465       7.8111      0.00000
    466       7.8229      0.00000
    467       7.8610      0.00000
    468       7.8776      0.00000
    469       7.9038      0.00000
    470       7.9393      0.00000
    471       7.9522      0.00000
    472       8.0008      0.00000
    473       8.0542      0.00000
    474       8.0583      0.00000
    475       8.0715      0.00000
    476       8.0908      0.00000
    477       8.1082      0.00000
    478       8.1405      0.00000
    479       8.1986      0.00000
    480       8.2251      0.00000
    481       8.2716      0.00000
    482       8.2922      0.00000
    483       8.3172      0.00000
    484       8.3501      0.00000
    485       8.3827      0.00000
    486       8.4280      0.00000
    487       8.4364      0.00000
    488       8.4512      0.00000
    489       8.4913      0.00000
    490       8.5497      0.00000
    491       8.5823      0.00000
    492       8.6029      0.00000
    493       8.6279      0.00000
    494       8.6477      0.00000
    495       8.6721      0.00000
    496       8.6969      0.00000
    497       8.7105      0.00000
    498       8.7568      0.00000
    499       8.7901      0.00000
    500       8.8015      0.00000
    501       8.8380      0.00000
    502       8.8495      0.00000
    503       8.9149      0.00000
    504       8.9431      0.00000
    505       8.9678      0.00000
    506       9.0188      0.00000
    507       9.0326      0.00000
    508       9.0641      0.00000
    509       9.0831      0.00000
    510       9.1326      0.00000
    511       9.1600      0.00000
    512       9.2023      0.00000
    513       9.2273      0.00000
    514       9.2542      0.00000
    515       9.2842      0.00000
    516       9.3416      0.00000
    517       9.3625      0.00000
    518       9.4067      0.00000
    519       9.4144      0.00000
    520       9.4507      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
-79.864  16.270 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.430  -6.555  15.565  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.954  -0.022  -0.024 -64.463  -0.023
  0.099  -0.015   0.026  -0.022 -73.994   0.007  -0.023 -64.507
 -0.123   0.018  -0.025  -0.024   0.007 -73.924  -0.009   0.002
 -0.067   0.009  -0.004 -64.463  -0.023  -0.009 -56.243  -0.024
  0.088  -0.014   0.009  -0.023 -64.507   0.002  -0.024 -56.289
 -0.108   0.016  -0.010  -0.009   0.002 -64.439   0.000  -0.002
 -0.040   0.004  -0.018   8.091   0.033  -0.108   4.590   0.039
  0.061  -0.010  -0.023   0.033   8.162   0.046   0.039   4.672
 -0.069   0.012   0.007  -0.108   0.046   8.119  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.864  16.270 -16.431  -0.077   0.099  -0.123  -0.067   0.088
 16.270   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.431  -6.555  15.565  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.954  -0.022  -0.024 -64.463  -0.023
  0.099  -0.015   0.026  -0.022 -73.994   0.007  -0.023 -64.507
 -0.123   0.018  -0.025  -0.024   0.007 -73.924  -0.010   0.002
 -0.067   0.009  -0.004 -64.463  -0.023  -0.010 -56.244  -0.024
  0.088  -0.014   0.009  -0.023 -64.507   0.002  -0.024 -56.289
 -0.108   0.016  -0.010  -0.010   0.002 -64.439   0.000  -0.002
 -0.040   0.004  -0.018   8.091   0.033  -0.108   4.590   0.039
  0.061  -0.010  -0.023   0.033   8.161   0.046   0.039   4.672
 -0.069   0.012   0.007  -0.108   0.046   8.119  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
  0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
 -0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.074   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
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 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
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 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
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 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
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  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
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  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
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  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
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  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2584: real time      0.2593
    STRESS:  cpu time      2.7638: real time      2.7714
    FORCOR:  cpu time      0.4104: real time      0.4116
    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   963.88657   963.88657   963.88657
  Ewald   -2271.49210  1521.81009 -2499.03513  2400.14058 -2562.09309  1568.59249
  Hartree 20945.96558 24325.24694 20948.14006  2096.42759 -2405.57628  1607.94519
  E(xc)   -4579.92065 -4580.09710 -4578.94229     0.25272    -0.14054     0.22285
  Local  -34023.46253-41192.37812-33828.21696 -4479.90750  4967.78409 -3188.87270
  n-local   434.34611   438.70768   423.34686    -5.55641    10.29570     3.34568
  augment  3757.66179  3756.75809  3762.12661    -3.54681     0.49359     2.86218
  Kinetic 14774.27143 14768.35298 14809.51610    -7.84487   -10.56836     5.74914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.25619     2.28713     0.82181    -0.03469     0.19511    -0.15516
  in kB       0.84750     1.54303     0.55444    -0.02341     0.13164    -0.10468
  external pressure =        0.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746150474  0.007709942  0.056260886     0.072726151  0.042261806 -0.000541160
    -6.871436806 11.825084207  0.030047617    -0.000045530  0.084540708 -0.000461014
     0.062378359  0.079680202 14.605602115    -0.000280048 -0.000336716  0.068469912

  length of vectors
    13.746267769 13.676628354 14.605952661     0.084115671  0.084541977  0.068471313


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.786E+01 -.675E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.731E+02   -.392E+03 -.974E+02 0.611E+02   -.200E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.540E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.864E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.555E+00 0.363E+00 -.687E+00
   0.589E+02 -.412E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.333E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.859E+00 -.493E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.275E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
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   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.469E+00 -.101E+01 0.927E+01
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 -----------------------------------------------------------------------------------------------
   -.135E+02 -.807E+01 0.530E+02   -.111E-11 -.114E-12 0.931E-12   0.137E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04446      0.25211        -0.002324     -0.037494      0.027812
      1.53344      5.23761     11.36130        -0.053939     -0.046239      0.008932
      8.43412      1.25371      6.43843        -0.040331     -0.076497     -0.015145
     -1.53464     10.62828      8.23073         0.030942      0.062552      0.009924
      5.57479      6.36579      2.38186         0.101407      0.017113     -0.205222
     -3.03333      8.01035      8.13660        -0.022610      0.018736     -0.006918
      3.75654      4.09977      3.43088        -0.002668     -0.075168      0.029448
      3.17696      7.85485     11.31378         0.019606      0.015939      0.043411
      9.90363      3.94011      6.61357         0.008936     -0.030482     -0.023669
      3.23094      0.10470     13.11028         0.009256      0.015415     -0.006270
     12.20519      2.80469     13.10651         0.007863      0.027957     -0.015401
      5.31258      9.28817     13.09418         0.045952      0.018483      0.016071
      8.36635      9.19348      1.67336         0.000922     -0.021729     -0.032211
      1.55948      2.76140      1.52991         0.024297      0.029156      0.001641
     10.61320      0.02633      1.63800         0.004903     -0.008241     -0.024536
     -1.53077      5.28212      8.17845         0.006469      0.001462      0.010867
      3.12238      7.83595      8.23785         0.023764      0.032184      0.014958
      9.94054      3.93872      3.41521         0.018837      0.003005      0.054926
      5.26250      1.34782      3.46505         0.020235      0.007677      0.009815
      1.60414     10.62103     11.29048         0.000868     -0.021147      0.008280
     -3.00817      8.06016     11.33216        -0.022377      0.014705     -0.018627
      8.45007      6.61613      6.54103        -0.012462     -0.001322     -0.001272
      3.73743      4.06103      6.46211        -0.009709     -0.025876      0.000496
     -1.51902      2.71005      1.64374        -0.004638      0.061956     -0.033243
     -1.48298     10.72485     11.38336        -0.039168      0.087311     -0.000983
     -1.48459      5.33745     11.41592         0.029862      0.009584      0.068505
      5.36909      1.30315      6.53988         0.097350     -0.113115      0.079422
      5.33721      9.26982      1.72212         0.042874     -0.158682     -0.189605
      5.30326      6.74260      6.37634         0.074781      0.016524     -0.016702
      3.14855      0.05239      1.50851         0.045791      0.051955     -0.065868
      1.51413      5.14662      8.23075        -0.155092     -0.081630      0.046262
      1.53171     10.61528      8.18848        -0.146455      0.218952     -0.004857
      8.33514      1.22736      3.31831        -0.028928      0.007714      0.053539
      8.42023      9.18109     13.10961        -0.041069      0.020526     -0.085454
      8.41906      6.59183      3.43061         0.019572     -0.086733      0.041756
     10.64566      0.13317     13.05889         0.019076     -0.002411     -0.038895
      1.51588      2.75196     12.97742        -0.096569      0.010761     -0.102877
     11.74928      1.28687      1.99133         0.007787     -0.011652      0.006648
     -1.93542      9.35779     11.84493        -0.015704     -0.032711      0.024112
      0.01067      5.49324     11.89131        -0.033724      0.009788      0.007264
     -1.86944      6.93562      7.89069         0.023164      0.009718     -0.024944
      1.94104      6.57542      7.93723         0.026577      0.062529     -0.028416
      6.87524      1.54020      6.86935        -0.082003      0.008268     -0.002394
      4.85924     10.93897     12.74986        -0.028011      0.066930     -0.009725
      6.76072      9.74456      2.04458        -0.013664     -0.012919      0.006546
     -4.74465     10.57990     13.07296        -0.002071     -0.029446      0.006024
      8.79437      2.63857      3.04625        -0.000410      0.006425     -0.018028
      4.92449      5.31476      6.80622        -0.007872     -0.013340      0.020028
      4.95038      3.00731      3.43294        -0.023825      0.047196      0.003057
      2.02036      8.98204     11.37052         0.005473     -0.018003     -0.003087
      0.03306     10.37540      7.83153         0.100947     -0.016505     -0.000619
      8.69316      4.95585      6.89706        -0.031626     -0.013871      0.016759
      0.09085      2.45041     12.52456         0.072252      0.015084      0.021547
      1.99025      1.04318      1.58054         0.003632     -0.027266      0.005504
      6.87561      6.37794      3.43705         0.007987      0.011484      0.013368
     11.34615      3.72664      2.41347         0.029305     -0.022071     -0.011364
     -2.37206     11.81146     11.96351         0.044594     -0.029591     -0.036828
     -2.09567      4.19910     12.20922        -0.029197      0.003862      0.000784
     11.15974      4.14573      7.56575         0.007120      0.003992      0.017628
      4.36829      7.77934      7.01248        -0.038839      0.029927      0.014753
      4.88865      0.24336      7.56733        -0.004185      0.066174     -0.044351
      4.35414      8.12437     12.35179        -0.084693     -0.062951     -0.078461
      5.03338      7.95832      2.47733        -0.004346      0.067349     -0.024183
      4.19694      0.32308      2.56875        -0.027119     -0.016162     -0.013032
     -4.37191      7.75609      7.32921         0.005197      0.000072      0.003363
      2.09097      3.88270     12.07410         0.005877     -0.052172      0.032416
      2.65394      3.76232      2.32394         0.001024     -0.002408      0.000186
      2.51476     11.69896     12.28118         0.010220      0.011399      0.006004
      8.79095      7.79235      2.56328         0.018453      0.073195     -0.044237
      2.02892     11.67995      7.18168        -0.003292     -0.073776      0.044066
      2.50610      4.13384      7.69588         0.011230     -0.021555     -0.000977
     -4.47371      8.20163     12.27501         0.004872      0.001137     -0.008261
      9.18145      0.20202      2.59901         0.007443     -0.027493     -0.007589
     -0.08132      2.85774      2.11421        -0.033725     -0.004776      0.003784
     -0.04571     10.96966     11.75620        -0.001815      0.002924      0.008902
     -2.18843      6.61287     11.81290         0.009797      0.012305      0.014854
      0.12626      4.88382      7.70904         0.090696      0.015366      0.019415
      2.28577      9.35623      7.92775         0.094972     -0.178712     -0.028741
      4.60559      2.55780      6.80697        -0.044932      0.078830      0.016915
      6.99901      9.18824     12.59222         0.062650      0.008077      0.010901
      4.35512     10.31230      2.20862        -0.049734      0.056919      0.020521
      2.38784      1.54898     12.70911        -0.012001     -0.016087     -0.004521
      9.10444      5.36853      2.84680        -0.034297      0.038882     -0.006056
      6.74498      7.06058      6.73007        -0.054342     -0.007244     -0.014351
      6.89122      1.01271      2.93849         0.003121     -0.015331     -0.010829
     -2.42804      9.48904      7.64314        -0.066835     -0.077150     -0.039327
      2.46579      6.43554     11.75546         0.065898      0.085092      0.017499
      4.41571      5.56111      3.11323        -0.043173     -0.019334      0.030674
     11.14707      1.51888     12.68564        -0.028986     -0.035957     -0.004790
     -4.25258     10.46203      1.76598        -0.009487     -0.037222      0.001850
      9.34473      2.40780      6.95051         0.064472      0.079233      0.032660
     -1.60784      2.97917      0.14109        -0.001827      0.002131      0.084988
     -1.62289     10.84057      9.83186        -0.004382     -0.006617      0.054920
     -1.49447      5.04836      9.94563        -0.007963      0.008616     -0.098095
      3.72987      7.70437      9.81403        -0.009788     -0.005087     -0.026528
      5.22687      0.74549      5.14682        -0.011680     -0.014805     -0.032588
      5.19141      9.04043      0.22431         0.021423      0.019595      0.233381
      3.80735      0.11266      0.11852        -0.015072      0.012044      0.075808
     10.31641      3.92680      5.06173        -0.006613     -0.006516     -0.034520
      5.98585      5.91100      0.92457         0.012657      0.036477      0.102515
     -3.34552      8.20172      9.69811         0.011995     -0.004984      0.019180
      1.49825      4.92074      9.78078         0.004856      0.006796     -0.105797
      3.09889      4.16732      4.90002         0.016439      0.004145     -0.001212
      3.42872     11.89447     14.57959        -0.008506     -0.002028      0.043359
      8.39670      8.64755     14.58857         0.035901     -0.008122      0.112201
      8.48351      0.92138      4.85457         0.002979     -0.001281     -0.050199
      1.65537     11.16078      9.59017         0.001576     -0.012687     -0.038133
      1.56996      3.22547     14.40878         0.004039      0.016992      0.051490
      8.84143      6.87920      4.84271         0.003886     -0.004024      0.007997
 -----------------------------------------------------------------------------------
    total drift:                                0.243615      0.377169      0.018352


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07273334 eV

  energy  without entropy=    -1008.07273334  energy(sigma->0) =    -1008.07273334
 
 d Force = 0.6440577E-05[ 0.648E-05, 0.640E-05]  d Energy = 0.4269139E-05 0.217E-05
 d Force = 0.1534354E-03[ 0.153E-03, 0.153E-03]  d Ewald  =-0.1535865E-04 0.169E-03


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


    POTLOK:  cpu time      2.3009: real time      2.3096


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


 stress matrix after NEB project (eV)
      1.25619     -0.03280     -0.15516
     -0.03469      2.28713      0.19304
     -0.15627      0.19511      0.82181
  FORCES: max atom, RMS     0.263463    0.082021
  FORCE total and by dimension    0.856323    0.233381
  Stress total and by dimension    2.758705    2.287130


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


    WAVPRE:  cpu time      0.0185: real time      0.0187
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1650: real time      0.1654
    POTLOK:  cpu time      2.2940: real time      2.3005
    EDDIAG:  cpu time      0.4988: real time      0.5002
     LOOP+:  cpu time     35.0485: real time     35.1537


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.6018: real time      2.6092
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.6096: real time      2.6171

 eigenvalue-minimisations  :  2740
 total energy-change (2. order) :-0.2825176E-04  (-0.2247162E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132076 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.34386741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42185730
  PAW double counting   =     84491.08957669   -91926.14578251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.87833637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07276137 eV

  energy without entropy =    -1008.07276137  energy(sigma->0) =    -1008.07276137


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




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


    TRIAL :  cpu time      1.5687: real time      1.5730
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5697: real time      1.5743

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.7603085E-06  (-0.7608066E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132076 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.34386741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42185730
  PAW double counting   =     84491.08957669   -91926.14578251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.87833713
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07276213 eV

  energy without entropy =    -1008.07276213  energy(sigma->0) =    -1008.07276213


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




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


    TRIAL :  cpu time      1.5013: real time      1.5057
    CORREC:  cpu time      0.0004: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time      1.5022: real time      1.5310

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1383742E-06  (-0.1378796E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132076 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.34386741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42185730
  PAW double counting   =     84491.08957669   -91926.14578251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.87833727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07276226 eV

  energy without entropy =    -1008.07276226  energy(sigma->0) =    -1008.07276226


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5295: real time      1.5336
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5304: real time      1.5349

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5707261E-07  (-0.5804877E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2132076 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.34386741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42185730
  PAW double counting   =     84491.08957669   -91926.14578251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.87833733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07276232 eV

  energy without entropy =    -1008.07276232  energy(sigma->0) =    -1008.07276232


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5694: real time      1.5741
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time      1.7446: real time      1.7501

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3362948E-07  (-0.3358427E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2105260 magnetization      -0.0144128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.34386741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42185730
  PAW double counting   =     84491.08957669   -91926.14578251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.87833736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07276236 eV

  energy without entropy =    -1008.07276236  energy(sigma->0) =    -1008.07276236


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4436: real time      0.4446
    SETDIJ:  cpu time      1.7774: real time      1.7823
    TRIAL :  cpu time      2.1726: real time      2.1789
    CORREC:  cpu time      3.1878: real time      3.1971
    CHARGE:  cpu time      0.1698: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.7523: real time      7.7746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9068934E-04  (-0.3347389E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2119696 magnetization      -0.0144132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66218.58647751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.38828730
  PAW double counting   =     84491.06949586   -91925.99758638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.73018188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07267167 eV

  energy without entropy =    -1008.07267167  energy(sigma->0) =    -1008.07267167


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.8496: real time      1.8547
    TRIAL :  cpu time      1.8399: real time      1.8454
    CORREC:  cpu time      3.2417: real time      3.2509
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5372: real time      7.5584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3918314E-04  (-0.9734259E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2119081 magnetization      -0.0144170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66218.86283265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.39898072
  PAW double counting   =     84491.35328899   -91926.42134459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.32459427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07271085 eV

  energy without entropy =    -1008.07271085  energy(sigma->0) =    -1008.07271085


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4446: real time      0.4460
    SETDIJ:  cpu time      1.8497: real time      1.8546
    TRIAL :  cpu time      1.8643: real time      1.8699
    CORREC:  cpu time      3.2439: real time      3.2532
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.5576: real time      7.5794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111125E-04  (-0.3370099E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125418 magnetization      -0.0144167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66218.95484776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40352301
  PAW double counting   =     84491.23646351   -91926.26661041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.27504126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07272196 eV

  energy without entropy =    -1008.07272196  energy(sigma->0) =    -1008.07272196


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8549: real time      1.8600
    TRIAL :  cpu time      1.8488: real time      1.8544
    CORREC:  cpu time      3.2820: real time      3.2912
    EDDIAG:  cpu time      0.5034: real time      0.5050
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.0916: real time      8.1149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5277368E-05  (-0.2123478E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122807 magnetization      -0.0144165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88620823
  Ewald energy   TEWEN  =     -3248.37925888
  -Hartree energ DENC   =    -66219.08273609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40885172
  PAW double counting   =     84491.29195521   -91926.36401509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.11057393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07272724 eV

  energy without entropy =    -1008.07272724  energy(sigma->0) =    -1008.07272724


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


  average scaling for gradient   0.7135


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.7186       2 -53.8362       3 -54.1394       4 -54.1987       5 -52.6754
       6 -51.6966       7 -51.7705       8 -52.0440       9 -51.6407      10-106.2506
      11-105.8511      12-105.5183      13-106.3014      14-105.4508      15-106.0128
      16-104.7823      17-105.6655      18-105.3090      19-105.6063      20-105.7282
      21-105.4996      22-104.6399      23-105.5468      24 -84.9089      25 -85.6248
      26 -85.2766      27 -86.0134      28 -85.3076      29 -84.3915      30 -85.1483
      31 -85.2208      32 -86.0698      33 -85.4408      34 -85.5546      35 -84.9971
      36 -85.0353      37 -85.4806      38-125.3153      39-125.6478      40-126.2796
      41-123.5355      42-125.4195      43-126.7750      44-125.2447      45-125.5798
      46-125.9299      47-125.4405      48-125.3903      49-123.8342      50-124.0758
      51-126.8402      52-123.4166      53-125.6145      54-125.2874      55-125.7261
      56-125.0494      57-125.7530      58-125.4003      59-123.3986      60-125.3310
      61-126.7233      62-123.8808      63-125.8164      64-125.4061      65-123.3725
      66-126.2958      67-123.7189      68-125.2976      69-125.4866      70-126.7235
      71-125.3197      72-125.5959      73-125.5458      74-125.0548      75-125.6161
      76-125.4521      77-125.0452      78-125.9629      79-125.8769      80-125.5529
      81-125.4750      82-125.7326      83-125.1152      84-125.1695      85-125.4609
      86-125.0685      87-125.0939      88-124.5614      89-125.3079      90-125.5725
      91-125.0632      92-125.2915      93-126.7033      94-125.2529      95-123.9041
      96-125.8675      97-125.4844      98-125.4000      99-123.6105     100-123.6075
     101-123.7733     102-126.2911     103-123.6722     104-125.4377     105-126.5158
     106-126.5346     107-125.9426     108-125.4957     109-124.8844
 
 
 
 E-fermi :  -0.4720     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4719671315

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1451      1.00000
      2    -140.0851      1.00000
      3    -139.7842      1.00000
      4    -138.6161      1.00000
      5    -137.9831      1.00000
      6    -137.7071      1.00000
      7    -137.6297      1.00000
      8    -137.5771      1.00000
      9    -115.0848      1.00000
     10    -107.1258      1.00000
     11    -107.0761      1.00000
     12    -106.8375      1.00000
     13    -106.6767      1.00000
     14    -106.5515      1.00000
     15    -106.4900      1.00000
     16    -106.4303      1.00000
     17    -106.3715      1.00000
     18    -106.3413      1.00000
     19    -106.3231      1.00000
     20    -106.2741      1.00000
     21    -106.1328      1.00000
     22    -105.6070      1.00000
     23    -105.4616      1.00000
     24     -94.3958      1.00000
     25     -94.3794      1.00000
     26     -94.3362      1.00000
     27     -94.3163      1.00000
     28     -94.3114      1.00000
     29     -94.2554      1.00000
     30     -94.0243      1.00000
     31     -94.0111      1.00000
     32     -93.9638      1.00000
     33     -92.8757      1.00000
     34     -92.8411      1.00000
     35     -92.7747      1.00000
     36     -92.2274      1.00000
     37     -92.1904      1.00000
     38     -92.1732      1.00000
     39     -91.9413      1.00000
     40     -91.9204      1.00000
     41     -91.9074      1.00000
     42     -91.8876      1.00000
     43     -91.8368      1.00000
     44     -91.8312      1.00000
     45     -91.8136      1.00000
     46     -91.7737      1.00000
     47     -91.7619      1.00000
     48     -71.0885      1.00000
     49     -70.9946      1.00000
     50     -70.8571      1.00000
     51     -66.8824      1.00000
     52     -66.8496      1.00000
     53     -66.8323      1.00000
     54     -66.8187      1.00000
     55     -66.8059      1.00000
     56     -66.7896      1.00000
     57     -66.5796      1.00000
     58     -66.5617      1.00000
     59     -66.5583      1.00000
     60     -66.4195      1.00000
     61     -66.4033      1.00000
     62     -66.3909      1.00000
     63     -66.3107      1.00000
     64     -66.2832      1.00000
     65     -66.2467      1.00000
     66     -66.2435      1.00000
     67     -66.2285      1.00000
     68     -66.1866      1.00000
     69     -66.1808      1.00000
     70     -66.1625      1.00000
     71     -66.1267      1.00000
     72     -66.1262      1.00000
     73     -66.1111      1.00000
     74     -66.0982      1.00000
     75     -66.0834      1.00000
     76     -66.0756      1.00000
     77     -66.0597      1.00000
     78     -66.0562      1.00000
     79     -66.0362      1.00000
     80     -66.0287      1.00000
     81     -66.0214      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8904      1.00000
     85     -65.8628      1.00000
     86     -65.8310      1.00000
     87     -65.3797      1.00000
     88     -65.3324      1.00000
     89     -65.2920      1.00000
     90     -65.2309      1.00000
     91     -65.1932      1.00000
     92     -65.1468      1.00000
     93     -25.6195      1.00000
     94     -25.3034      1.00000
     95     -25.0414      1.00000
     96     -24.9855      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6914      1.00000
    100     -24.6502      1.00000
    101     -24.5480      1.00000
    102     -24.3979      1.00000
    103     -24.3525      1.00000
    104     -24.3314      1.00000
    105     -24.1600      1.00000
    106     -23.8730      1.00000
    107     -23.4676      1.00000
    108     -23.3196      1.00000
    109     -23.2457      1.00000
    110     -23.1701      1.00000
    111     -22.9450      1.00000
    112     -22.9055      1.00000
    113     -22.7881      1.00000
    114     -22.7734      1.00000
    115     -22.6678      1.00000
    116     -22.6506      1.00000
    117     -22.6171      1.00000
    118     -22.5860      1.00000
    119     -22.5004      1.00000
    120     -22.4787      1.00000
    121     -22.3647      1.00000
    122     -22.3316      1.00000
    123     -22.3168      1.00000
    124     -22.2811      1.00000
    125     -22.2350      1.00000
    126     -22.2184      1.00000
    127     -22.1691      1.00000
    128     -22.1462      1.00000
    129     -22.1356      1.00000
    130     -22.0604      1.00000
    131     -22.0468      1.00000
    132     -22.0318      1.00000
    133     -22.0209      1.00000
    134     -22.0032      1.00000
    135     -21.9828      1.00000
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    138     -21.9408      1.00000
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    520       9.4646      0.00000
 Fermi energy:        -0.4719671315

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1452      1.00000
      2    -140.0851      1.00000
      3    -139.7842      1.00000
      4    -138.6161      1.00000
      5    -137.9833      1.00000
      6    -137.7071      1.00000
      7    -137.6298      1.00000
      8    -137.5771      1.00000
      9    -115.0851      1.00000
     10    -107.1258      1.00000
     11    -107.0761      1.00000
     12    -106.8375      1.00000
     13    -106.6767      1.00000
     14    -106.5515      1.00000
     15    -106.4915      1.00000
     16    -106.4303      1.00000
     17    -106.3716      1.00000
     18    -106.3413      1.00000
     19    -106.3231      1.00000
     20    -106.2741      1.00000
     21    -106.1328      1.00000
     22    -105.6070      1.00000
     23    -105.4618      1.00000
     24     -94.3958      1.00000
     25     -94.3795      1.00000
     26     -94.3362      1.00000
     27     -94.3163      1.00000
     28     -94.3114      1.00000
     29     -94.2554      1.00000
     30     -94.0243      1.00000
     31     -94.0111      1.00000
     32     -93.9638      1.00000
     33     -92.8756      1.00000
     34     -92.8410      1.00000
     35     -92.7746      1.00000
     36     -92.2275      1.00000
     37     -92.1905      1.00000
     38     -92.1735      1.00000
     39     -91.9413      1.00000
     40     -91.9204      1.00000
     41     -91.9074      1.00000
     42     -91.8876      1.00000
     43     -91.8368      1.00000
     44     -91.8312      1.00000
     45     -91.8137      1.00000
     46     -91.7737      1.00000
     47     -91.7619      1.00000
     48     -71.0889      1.00000
     49     -70.9949      1.00000
     50     -70.8572      1.00000
     51     -66.8824      1.00000
     52     -66.8496      1.00000
     53     -66.8323      1.00000
     54     -66.8187      1.00000
     55     -66.8059      1.00000
     56     -66.7896      1.00000
     57     -66.5796      1.00000
     58     -66.5617      1.00000
     59     -66.5583      1.00000
     60     -66.4195      1.00000
     61     -66.4033      1.00000
     62     -66.3909      1.00000
     63     -66.3107      1.00000
     64     -66.2832      1.00000
     65     -66.2467      1.00000
     66     -66.2456      1.00000
     67     -66.2322      1.00000
     68     -66.1866      1.00000
     69     -66.1823      1.00000
     70     -66.1625      1.00000
     71     -66.1266      1.00000
     72     -66.1262      1.00000
     73     -66.1111      1.00000
     74     -66.0982      1.00000
     75     -66.0834      1.00000
     76     -66.0756      1.00000
     77     -66.0604      1.00000
     78     -66.0562      1.00000
     79     -66.0362      1.00000
     80     -66.0287      1.00000
     81     -66.0214      1.00000
     82     -66.0121      1.00000
     83     -65.9605      1.00000
     84     -65.8904      1.00000
     85     -65.8628      1.00000
     86     -65.8310      1.00000
     87     -65.3797      1.00000
     88     -65.3324      1.00000
     89     -65.2920      1.00000
     90     -65.2317      1.00000
     91     -65.1929      1.00000
     92     -65.1469      1.00000
     93     -25.6197      1.00000
     94     -25.3036      1.00000
     95     -25.0414      1.00000
     96     -24.9855      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6915      1.00000
    100     -24.6507      1.00000
    101     -24.5485      1.00000
    102     -24.3979      1.00000
    103     -24.3544      1.00000
    104     -24.3323      1.00000
    105     -24.1600      1.00000
    106     -23.8731      1.00000
    107     -23.6756      1.00000
    108     -23.3243      1.00000
    109     -23.2458      1.00000
    110     -23.1709      1.00000
    111     -22.9454      1.00000
    112     -22.9064      1.00000
    113     -22.7884      1.00000
    114     -22.7741      1.00000
    115     -22.6695      1.00000
    116     -22.6522      1.00000
    117     -22.6174      1.00000
    118     -22.5880      1.00000
    119     -22.5008      1.00000
    120     -22.4788      1.00000
    121     -22.3647      1.00000
    122     -22.3317      1.00000
    123     -22.3169      1.00000
    124     -22.2817      1.00000
    125     -22.2351      1.00000
    126     -22.2187      1.00000
    127     -22.1707      1.00000
    128     -22.1464      1.00000
    129     -22.1379      1.00000
    130     -22.0634      1.00000
    131     -22.0468      1.00000
    132     -22.0352      1.00000
    133     -22.0321      1.00000
    134     -22.0032      1.00000
    135     -21.9879      1.00000
    136     -21.9704      1.00000
    137     -21.9589      1.00000
    138     -21.9414      1.00000
    139     -21.9209      1.00000
    140     -21.8901      1.00000
    141     -21.8747      1.00000
    142     -21.8528      1.00000
    143     -21.8380      1.00000
    144     -21.8170      1.00000
    145     -21.8091      1.00000
    146     -21.7770      1.00000
    147     -21.7523      1.00000
    148     -21.6931      1.00000
    149     -21.6581      1.00000
    150     -21.6067      1.00000
    151     -21.5561      1.00000
    152     -20.8195      1.00000
    153     -20.5543      1.00000
    154     -20.5427      1.00000
    155     -20.3994      1.00000
    156     -20.1170      1.00000
    157     -20.0831      1.00000
    158     -19.8956      1.00000
    159     -19.8579      1.00000
    160     -19.8204      1.00000
    161     -19.8083      1.00000
    162     -19.7089      1.00000
    163     -19.6563      1.00000
    164     -19.4929      1.00000
    165     -14.0734      1.00000
    166     -13.2958      1.00000
    167     -13.2130      1.00000
    168     -12.9754      1.00000
    169     -12.6845      1.00000
    170     -12.4142      1.00000
    171     -12.2332      1.00000
    172     -12.1707      1.00000
    173     -12.0802      1.00000
    174     -11.8633      1.00000
    175     -11.8063      1.00000
    176     -11.6926      1.00000
    177     -11.6573      1.00000
    178     -11.4281      1.00000
    179     -11.4146      1.00000
    180     -10.8198      1.00000
    181     -10.7651      1.00000
    182     -10.7191      1.00000
    183     -10.5945      1.00000
    184     -10.4520      1.00000
    185     -10.3507      1.00000
    186     -10.2465      1.00000
    187     -10.2028      1.00000
    188     -10.1006      1.00000
    189     -10.0618      1.00000
    190      -9.9578      1.00000
    191      -9.8817      1.00000
    192      -9.7937      1.00000
    193      -9.7620      1.00000
    194      -9.6497      1.00000
    195      -9.6049      1.00000
    196      -9.4650      1.00000
    197      -9.4214      1.00000
    198      -9.3789      1.00000
    199      -9.3201      1.00000
    200      -9.3014      1.00000
    201      -9.2499      1.00000
    202      -9.2114      1.00000
    203      -9.1525      1.00000
    204      -9.0895      1.00000
    205      -9.0306      1.00000
    206      -9.0012      1.00000
    207      -8.9755      1.00000
    208      -8.9263      1.00000
    209      -8.8805      1.00000
    210      -8.8588      1.00000
    211      -8.8327      1.00000
    212      -8.8101      1.00000
    213      -8.7393      1.00000
    214      -8.7113      1.00000
    215      -8.6429      1.00000
    216      -8.6163      1.00000
    217      -8.6017      1.00000
    218      -8.4929      1.00000
    219      -8.4449      1.00000
    220      -8.4092      1.00000
    221      -8.3203      1.00000
    222      -8.2701      1.00000
    223      -8.2302      1.00000
    224      -7.8999      1.00000
    225      -7.6807      1.00000
    226      -7.5374      1.00000
    227      -7.4843      1.00000
    228      -7.4566      1.00000
    229      -7.4354      1.00000
    230      -7.3442      1.00000
    231      -7.2919      1.00000
    232      -7.2059      1.00000
    233      -7.1808      1.00000
    234      -7.1038      1.00000
    235      -7.0806      1.00000
    236      -7.0229      1.00000
    237      -6.9011      1.00000
    238      -6.8810      1.00000
    239      -6.8657      1.00000
    240      -6.7405      1.00000
    241      -6.7209      1.00000
    242      -6.6991      1.00000
    243      -6.6594      1.00000
    244      -6.6155      1.00000
    245      -6.5873      1.00000
    246      -6.5619      1.00000
    247      -6.5261      1.00000
    248      -6.4951      1.00000
    249      -6.4893      1.00000
    250      -6.4756      1.00000
    251      -6.4543      1.00000
    252      -6.4140      1.00000
    253      -6.3828      1.00000
    254      -6.3804      1.00000
    255      -6.3524      1.00000
    256      -6.3391      1.00000
    257      -6.3051      1.00000
    258      -6.2571      1.00000
    259      -6.2215      1.00000
    260      -6.1613      1.00000
    261      -6.1199      1.00000
    262      -6.0948      1.00000
    263      -6.0865      1.00000
    264      -6.0588      1.00000
    265      -6.0073      1.00000
    266      -5.9699      1.00000
    267      -5.9407      1.00000
    268      -5.9178      1.00000
    269      -5.8956      1.00000
    270      -5.8939      1.00000
    271      -5.8420      1.00000
    272      -5.8170      1.00000
    273      -5.7881      1.00000
    274      -5.7489      1.00000
    275      -5.7080      1.00000
    276      -5.6918      1.00000
    277      -5.6588      1.00000
    278      -5.5760      1.00000
    279      -5.5512      1.00000
    280      -5.5147      1.00000
    281      -5.4929      1.00000
    282      -5.4818      1.00000
    283      -5.4587      1.00000
    284      -5.4329      1.00000
    285      -5.4157      1.00000
    286      -5.4037      1.00000
    287      -5.3802      1.00000
    288      -5.3463      1.00000
    289      -5.3038      1.00000
    290      -5.2880      1.00000
    291      -5.2675      1.00000
    292      -5.2393      1.00000
    293      -5.2130      1.00000
    294      -5.1988      1.00000
    295      -5.1826      1.00000
    296      -5.1648      1.00000
    297      -5.1395      1.00000
    298      -5.1260      1.00000
    299      -5.1178      1.00000
    300      -5.1005      1.00000
    301      -5.0727      1.00000
    302      -5.0454      1.00000
    303      -4.9973      1.00000
    304      -4.9792      1.00000
    305      -4.9545      1.00000
    306      -4.9153      1.00000
    307      -4.8661      1.00000
    308      -4.7776      1.00000
    309      -4.7657      1.00000
    310      -4.7310      1.00000
    311      -4.6710      1.00000
    312      -4.6504      1.00000
    313      -4.6426      1.00000
    314      -4.6015      1.00000
    315      -4.5595      1.00000
    316      -4.5317      1.00000
    317      -4.4923      1.00000
    318      -4.4738      1.00000
    319      -4.4431      1.00000
    320      -4.4251      1.00000
    321      -4.3880      1.00000
    322      -4.3380      1.00000
    323      -4.3298      1.00000
    324      -4.3101      1.00000
    325      -4.3023      1.00000
    326      -4.2666      1.00000
    327      -4.2322      1.00000
    328      -4.2166      1.00000
    329      -4.1935      1.00000
    330      -4.1737      1.00000
    331      -4.1577      1.00000
    332      -4.1340      1.00000
    333      -4.1220      1.00000
    334      -4.0940      1.00000
    335      -4.0720      1.00000
    336      -4.0300      1.00000
    337      -4.0226      1.00000
    338      -3.9826      1.00000
    339      -3.9712      1.00000
    340      -3.9436      1.00000
    341      -3.9313      1.00000
    342      -3.9085      1.00000
    343      -3.9026      1.00000
    344      -3.8778      1.00000
    345      -3.8526      1.00000
    346      -3.8414      1.00000
    347      -3.8314      1.00000
    348      -3.8203      1.00000
    349      -3.7707      1.00000
    350      -3.7568      1.00000
    351      -3.7245      1.00000
    352      -3.6884      1.00000
    353      -3.6510      1.00000
    354      -3.6149      1.00000
    355      -3.6042      1.00000
    356      -3.5698      1.00000
    357      -3.5282      1.00000
    358      -3.5041      1.00000
    359      -3.4897      1.00000
    360      -3.4571      1.00000
    361      -3.4360      1.00000
    362      -3.4008      1.00000
    363      -3.3488      1.00000
    364      -3.3154      1.00000
    365      -3.3013      1.00000
    366      -3.2918      1.00000
    367      -3.2195      1.00000
    368      -3.1090      1.00000
    369      -2.9482      1.00000
    370      -2.8732      1.00000
    371      -2.8550      1.00000
    372      -2.7198      1.00000
    373      -2.6923      1.00000
    374      -2.6823      1.00000
    375      -2.6692      1.00000
    376      -2.5790      1.00000
    377      -2.5074      1.00000
    378      -2.4932      1.00000
    379      -2.1801      1.00000
    380      -2.0673      1.00000
    381      -1.5164      1.00000
    382      -1.4354      1.00000
    383      -1.3409      1.00000
    384      -1.1327      1.00000
    385      -0.8969      1.00000
    386      -0.8467      1.00000
    387       3.1707      0.00000
    388       3.7829      0.00000
    389       4.1428      0.00000
    390       4.2350      0.00000
    391       4.5666      0.00000
    392       4.6516      0.00000
    393       4.7155      0.00000
    394       4.8111      0.00000
    395       4.9413      0.00000
    396       5.0622      0.00000
    397       5.2260      0.00000
    398       5.2364      0.00000
    399       5.3716      0.00000
    400       5.3939      0.00000
    401       5.4464      0.00000
    402       5.5295      0.00000
    403       5.5490      0.00000
    404       5.6135      0.00000
    405       5.6409      0.00000
    406       5.6600      0.00000
    407       5.7549      0.00000
    408       5.8582      0.00000
    409       6.0262      0.00000
    410       6.0572      0.00000
    411       6.1017      0.00000
    412       6.1577      0.00000
    413       6.1809      0.00000
    414       6.2564      0.00000
    415       6.2751      0.00000
    416       6.3331      0.00000
    417       6.4040      0.00000
    418       6.4471      0.00000
    419       6.4841      0.00000
    420       6.5030      0.00000
    421       6.5308      0.00000
    422       6.5766      0.00000
    423       6.6367      0.00000
    424       6.6727      0.00000
    425       6.6891      0.00000
    426       6.7248      0.00000
    427       6.7422      0.00000
    428       6.7694      0.00000
    429       6.8076      0.00000
    430       6.8521      0.00000
    431       6.8585      0.00000
    432       6.8806      0.00000
    433       6.8832      0.00000
    434       6.9316      0.00000
    435       6.9499      0.00000
    436       6.9687      0.00000
    437       7.0166      0.00000
    438       7.0513      0.00000
    439       7.0727      0.00000
    440       7.0895      0.00000
    441       7.1169      0.00000
    442       7.1408      0.00000
    443       7.1674      0.00000
    444       7.1786      0.00000
    445       7.2433      0.00000
    446       7.2820      0.00000
    447       7.3279      0.00000
    448       7.3510      0.00000
    449       7.3704      0.00000
    450       7.4249      0.00000
    451       7.4298      0.00000
    452       7.4746      0.00000
    453       7.4971      0.00000
    454       7.5248      0.00000
    455       7.5597      0.00000
    456       7.5704      0.00000
    457       7.6183      0.00000
    458       7.6277      0.00000
    459       7.6457      0.00000
    460       7.6520      0.00000
    461       7.6854      0.00000
    462       7.7241      0.00000
    463       7.7495      0.00000
    464       7.7845      0.00000
    465       7.8111      0.00000
    466       7.8229      0.00000
    467       7.8610      0.00000
    468       7.8776      0.00000
    469       7.9038      0.00000
    470       7.9392      0.00000
    471       7.9521      0.00000
    472       8.0008      0.00000
    473       8.0542      0.00000
    474       8.0583      0.00000
    475       8.0715      0.00000
    476       8.0907      0.00000
    477       8.1083      0.00000
    478       8.1404      0.00000
    479       8.1986      0.00000
    480       8.2251      0.00000
    481       8.2715      0.00000
    482       8.2921      0.00000
    483       8.3171      0.00000
    484       8.3501      0.00000
    485       8.3827      0.00000
    486       8.4280      0.00000
    487       8.4364      0.00000
    488       8.4511      0.00000
    489       8.4913      0.00000
    490       8.5496      0.00000
    491       8.5823      0.00000
    492       8.6029      0.00000
    493       8.6279      0.00000
    494       8.6477      0.00000
    495       8.6721      0.00000
    496       8.6969      0.00000
    497       8.7105      0.00000
    498       8.7568      0.00000
    499       8.7901      0.00000
    500       8.8016      0.00000
    501       8.8380      0.00000
    502       8.8495      0.00000
    503       8.9149      0.00000
    504       8.9431      0.00000
    505       8.9678      0.00000
    506       9.0188      0.00000
    507       9.0327      0.00000
    508       9.0640      0.00000
    509       9.0831      0.00000
    510       9.1326      0.00000
    511       9.1600      0.00000
    512       9.2023      0.00000
    513       9.2273      0.00000
    514       9.2542      0.00000
    515       9.2842      0.00000
    516       9.3416      0.00000
    517       9.3624      0.00000
    518       9.4067      0.00000
    519       9.4143      0.00000
    520       9.4507      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
-79.871  16.278 -16.438  -0.077   0.101  -0.124  -0.067   0.089
 16.278   3.731  -6.553   0.012  -0.015   0.018   0.009  -0.014
-16.438  -6.553  15.560  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.986  -0.022  -0.024 -64.491  -0.023
  0.101  -0.015   0.026  -0.022 -74.026   0.008  -0.023 -64.534
 -0.124   0.018  -0.025  -0.024   0.008 -73.956  -0.010   0.002
 -0.067   0.009  -0.004 -64.491  -0.023  -0.010 -56.267  -0.024
  0.089  -0.014   0.009  -0.023 -64.534   0.002  -0.024 -56.312
 -0.109   0.016  -0.010  -0.010   0.002 -64.467  -0.000  -0.002
 -0.040   0.004  -0.018   8.072   0.033  -0.109   4.574   0.039
  0.061  -0.011  -0.023   0.033   8.142   0.046   0.039   4.656
 -0.069   0.012   0.007  -0.109   0.046   8.100  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.076  -0.075  -0.001   0.065  -0.068
 -0.039  -0.018   0.014   0.031   0.092   0.054   0.026   0.081
  0.003  -0.022   0.017  -0.001  -0.102   0.080  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.104   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.060   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.043  -0.026  -0.062
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.871  16.278 -16.438  -0.077   0.101  -0.124  -0.067   0.089
 16.278   3.731  -6.553   0.012  -0.015   0.018   0.009  -0.014
-16.438  -6.553  15.560  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.987  -0.022  -0.024 -64.491  -0.023
  0.101  -0.015   0.026  -0.022 -74.026   0.008  -0.023 -64.535
 -0.124   0.018  -0.025  -0.024   0.008 -73.956  -0.010   0.002
 -0.067   0.009  -0.004 -64.491  -0.023  -0.010 -56.267  -0.024
  0.089  -0.014   0.009  -0.023 -64.535   0.002  -0.024 -56.312
 -0.109   0.016  -0.010  -0.010   0.002 -64.467  -0.000  -0.002
 -0.040   0.004  -0.018   8.072   0.033  -0.109   4.574   0.039
  0.061  -0.011  -0.023   0.033   8.142   0.046   0.039   4.656
 -0.069   0.012   0.007  -0.109   0.046   8.100  -0.118   0.050
 -0.014   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.076  -0.075  -0.001   0.065  -0.068
 -0.039  -0.018   0.014   0.031   0.092   0.054   0.026   0.081
  0.003  -0.022   0.017  -0.001  -0.102   0.080  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.104   0.059   0.002
  0.117  -0.023  -0.184   0.075   0.000   0.050   0.067   0.001
 -0.019   0.007   0.076  -0.060   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.066  -0.043  -0.026  -0.062
 -0.048   0.010   0.081   0.000   0.070  -0.057   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.196  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.040   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.034   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.002  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.002
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.598   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.598   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.075   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.075  -0.070   0.001  -0.002   0.001   1.874   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.002  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.046   0.036  -0.126  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.021   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.002   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
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 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
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  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2612: real time      0.2619
    STRESS:  cpu time      2.7368: real time      2.7447
    FORCOR:  cpu time      0.4102: real time      0.4111
    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   963.88621   963.88621   963.88621
  Ewald   -2271.49225  1521.80530 -2499.03019  2400.13661 -2562.09474  1568.59060
  Hartree 20945.88161 24325.11620 20948.03421  2096.36921 -2405.56840  1607.97638
  E(xc)   -4579.90616 -4580.08256 -4578.92760     0.25243    -0.14038     0.22296
  Local  -34023.45850-41192.31010-33828.19056 -4479.83181  4967.77812 -3188.91296
  n-local   434.25754   438.62721   423.27921    -5.55116    10.29719     3.34036
  augment  3757.73207  3756.82728  3762.20045    -3.55354     0.49598     2.86420
  Kinetic 14774.21738 14768.29816 14809.46921    -7.85876   -10.56157     5.75401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.11790     2.16770     0.72092    -0.03702     0.20620    -0.16447
  in kB       0.75420     1.46245     0.48638    -0.02498     0.13911    -0.11096
  external pressure =        0.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746152140  0.007710374  0.056260920     0.072726141  0.042261796 -0.000541160
    -6.871437263 11.825085913  0.030047568    -0.000045533  0.084540694 -0.000461013
     0.062378402  0.079680165 14.605603448    -0.000280048 -0.000336715  0.068469906

  length of vectors
    13.746269435 13.676630059 14.605953994     0.084115657  0.084541964  0.068471307


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.785E+01 -.675E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.974E+02 0.611E+02   -.197E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.811E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.864E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.554E+00 0.363E+00 -.687E+00
   0.589E+02 -.412E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.333E+00 -.203E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.305E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.859E+00 -.492E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.273E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.469E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.815E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.210E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.119E+00 -.651E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.328E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.900E+00 -.581E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
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 -----------------------------------------------------------------------------------------------
   -.135E+02 -.805E+01 0.531E+02   0.597E-12 -.171E-12 0.167E-12   0.137E+02 0.845E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04446      0.25212         0.013222     -0.024335      0.023743
      1.53344      5.23761     11.36131        -0.054470     -0.047339      0.008081
      8.43412      1.25371      6.43843        -0.041418     -0.076677     -0.014397
     -1.53464     10.62828      8.23073         0.031834      0.063660      0.010562
      5.57479      6.36579      2.38186         0.100399      0.025712     -0.187183
     -3.03333      8.01035      8.13660        -0.023252      0.017630     -0.006637
      3.75654      4.09977      3.43089        -0.002332     -0.074276      0.030134
      3.17696      7.85486     11.31379         0.021186      0.015645      0.043174
      9.90363      3.94011      6.61357         0.008430     -0.029811     -0.023240
      3.23094      0.10470     13.11028         0.008788      0.014929     -0.006834
     12.20519      2.80469     13.10652         0.006894      0.027379     -0.015909
      5.31259      9.28817     13.09419         0.047770      0.017974      0.016561
      8.36635      9.19348      1.67336         0.000426     -0.024495     -0.029822
      1.55948      2.76140      1.52991         0.023629      0.028273      0.002222
     10.61320      0.02633      1.63800         0.004651     -0.007254     -0.024476
     -1.53077      5.28212      8.17845         0.005873      0.001475      0.010160
      3.12238      7.83595      8.23785         0.023183      0.030197      0.016674
      9.94054      3.93872      3.41521         0.017853      0.002445      0.053728
      5.26250      1.34782      3.46505         0.019956      0.007131      0.009537
      1.60414     10.62103     11.29049         0.000997     -0.019891      0.007640
     -3.00817      8.06016     11.33216        -0.022861      0.014088     -0.018521
      8.45007      6.61613      6.54103        -0.013131     -0.001628     -0.001113
      3.73743      4.06103      6.46211        -0.009363     -0.024860      0.001237
     -1.51902      2.71005      1.64374        -0.005060      0.061883     -0.033635
     -1.48298     10.72485     11.38336        -0.039562      0.087170     -0.001830
     -1.48459      5.33745     11.41592         0.030030      0.009103      0.068855
      5.36909      1.30315      6.53988         0.098557     -0.114149      0.080506
      5.33721      9.26982      1.72212         0.043227     -0.161461     -0.191893
      5.30327      6.74260      6.37634         0.076457      0.014543     -0.017911
      3.14855      0.05239      1.50851         0.045609      0.051821     -0.065867
      1.51413      5.14662      8.23075        -0.155425     -0.082119      0.046744
      1.53171     10.61528      8.18848        -0.148088      0.220982     -0.004644
      8.33514      1.22736      3.31831        -0.029076      0.008579      0.053737
      8.42023      9.18109     13.10961        -0.043662      0.021104     -0.089037
      8.41906      6.59183      3.43061         0.018721     -0.086147      0.041154
     10.64566      0.13317     13.05889         0.020106     -0.002605     -0.040255
      1.51588      2.75196     12.97742        -0.097419      0.010259     -0.104538
     11.74929      1.28687      1.99133         0.007167     -0.011934      0.006424
     -1.93542      9.35780     11.84493        -0.016137     -0.033466      0.023924
      0.01067      5.49324     11.89131        -0.033372      0.009728      0.007458
     -1.86944      6.93562      7.89069         0.022740      0.009034     -0.025096
      1.94104      6.57542      7.93724         0.026954      0.062489     -0.028190
      6.87524      1.54021      6.86935        -0.081405      0.008352     -0.002019
      4.85924     10.93897     12.74986        -0.027453      0.066390     -0.010439
      6.76072      9.74456      2.04458        -0.013765     -0.014813      0.005859
     -4.74465     10.57990     13.07296        -0.002163     -0.028508      0.004952
      8.79437      2.63857      3.04625        -0.000020      0.007070     -0.018357
      4.92449      5.31476      6.80622        -0.008194     -0.014649      0.020142
      4.95038      3.00731      3.43294        -0.024018      0.046650      0.003575
      2.02036      8.98204     11.37052         0.005569     -0.017816     -0.003205
      0.03306     10.37540      7.83153         0.099942     -0.016624     -0.000747
      8.69316      4.95585      6.89706        -0.031821     -0.013546      0.016805
      0.09085      2.45041     12.52456         0.071278      0.014471      0.020873
      1.99025      1.04318      1.58054         0.003053     -0.027036      0.005615
      6.87561      6.37794      3.43705         0.008152      0.012299      0.013453
     11.34616      3.72664      2.41347         0.028638     -0.021988     -0.011598
     -2.37205     11.81146     11.96351         0.044105     -0.029484     -0.036963
     -2.09567      4.19910     12.20922        -0.030017      0.002952      0.001358
     11.15974      4.14573      7.56575         0.007036      0.004190      0.017651
      4.36830      7.77934      7.01248        -0.039165      0.029385      0.015272
      4.88865      0.24336      7.56733        -0.004467      0.065562     -0.043657
      4.35414      8.12437     12.35179        -0.084209     -0.063106     -0.078608
      5.03338      7.95832      2.47733        -0.003574      0.067876     -0.024475
      4.19694      0.32308      2.56875        -0.026789     -0.016254     -0.012568
     -4.37191      7.75609      7.32921         0.004797     -0.000532      0.003215
      2.09097      3.88270     12.07410         0.005885     -0.052096      0.031505
      2.65394      3.76232      2.32394         0.000387     -0.002848      0.000490
      2.51476     11.69896     12.28118         0.009922      0.011101      0.005115
      8.79095      7.79235      2.56328         0.017395      0.072909     -0.045697
      2.02892     11.67995      7.18168        -0.003347     -0.073181      0.043673
      2.50610      4.13384      7.69588         0.011659     -0.021790     -0.001243
     -4.47371      8.20163     12.27501         0.004724     -0.000327     -0.009370
      9.18145      0.20202      2.59901         0.007843     -0.027547     -0.008051
     -0.08132      2.85774      2.11421        -0.033796     -0.004926      0.003719
     -0.04571     10.96966     11.75620        -0.001349      0.002894      0.008672
     -2.18843      6.61287     11.81290         0.008784      0.012836      0.015134
      0.12626      4.88382      7.70904         0.089902      0.015126      0.019012
      2.28577      9.35624      7.92775         0.094782     -0.179024     -0.028695
      4.60559      2.55780      6.80697        -0.045152      0.079241      0.017087
      6.99901      9.18824     12.59223         0.060812      0.007124      0.010196
      4.35512     10.31230      2.20862        -0.049773      0.056236      0.019885
      2.38784      1.54898     12.70911        -0.011955     -0.016867     -0.005170
      9.10444      5.36853      2.84680        -0.034384      0.038777     -0.006960
      6.74498      7.06058      6.73007        -0.052830     -0.007613     -0.014270
      6.89122      1.01271      2.93849         0.002524     -0.015471     -0.010980
     -2.42804      9.48904      7.64314        -0.066943     -0.077216     -0.039446
      2.46579      6.43554     11.75546         0.065984      0.084971      0.017202
      4.41571      5.56111      3.11323        -0.043728     -0.018813      0.032724
     11.14707      1.51888     12.68565        -0.028836     -0.035516     -0.005289
     -4.25258     10.46203      1.76598        -0.009901     -0.038359      0.002355
      9.34473      2.40781      6.95051         0.064211      0.078995      0.032833
     -1.60784      2.97917      0.14109        -0.002416      0.002109      0.084452
     -1.62289     10.84057      9.83187        -0.004659     -0.006645      0.054216
     -1.49447      5.04836      9.94563        -0.008377      0.008205     -0.099034
      3.72987      7.70437      9.81404        -0.009905     -0.005358     -0.026835
      5.22687      0.74549      5.14682        -0.011897     -0.015131     -0.032988
      5.19141      9.04043      0.22431         0.022359      0.018315      0.232889
      3.80735      0.11266      0.11852        -0.014857      0.011813      0.074990
     10.31641      3.92680      5.06173        -0.006722     -0.006540     -0.034601
      5.98585      5.91101      0.92457         0.017248      0.041688      0.101703
     -3.34552      8.20173      9.69811         0.011540     -0.005431      0.019327
      1.49825      4.92074      9.78078         0.005014      0.006487     -0.105606
      3.09889      4.16732      4.90002         0.016466      0.004027     -0.000686
      3.42872     11.89448     14.57960        -0.008416     -0.002073      0.043538
      8.39670      8.64755     14.58857         0.034325     -0.010491      0.113832
      8.48352      0.92138      4.85457         0.003037     -0.001414     -0.049634
      1.65537     11.16079      9.59017         0.001548     -0.012399     -0.037288
      1.56996      3.22547     14.40878         0.003574      0.016680      0.051554
      8.84143      6.87921      4.84271         0.003779     -0.004083      0.008379
 -----------------------------------------------------------------------------------
    total drift:                                0.258112      0.397867      0.029657


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07272724 eV

  energy  without entropy=    -1008.07272724  energy(sigma->0) =    -1008.07272724
 
 d Force = 0.3078194E-05[ 0.307E-05, 0.309E-05]  d Energy =-0.6103350E-05 0.918E-05
 d Force = 0.7314818E-04[ 0.731E-04, 0.732E-04]  d Ewald  =-0.7351430E-05 0.805E-04


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


    POTLOK:  cpu time      2.2943: real time      2.3007


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


 stress matrix after NEB project (eV)
      1.11790     -0.03513     -0.16447
     -0.03702      2.16770      0.20412
     -0.16557      0.20620      0.72092
  FORCES: max atom, RMS     0.266054    0.081851
  FORCE total and by dimension    0.854549    0.232889
  Stress total and by dimension    2.570909    2.167695


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


    WAVPRE:  cpu time      0.0188: real time      0.0190
    FEWALD:  cpu time      0.0020: real time      0.0020
    GENKIN:  cpu time      0.0042: real time      0.0042

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1773: real time      0.1779
    POTLOK:  cpu time      2.3856: real time      2.3920
    EDDIAG:  cpu time      0.5008: real time      0.5024
     LOOP+:  cpu time     50.5582: real time     50.7277


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      1.8980: real time      1.9033
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9055: real time      1.9108

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.2182595E-04  (-0.2527666E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122807 magnetization      -0.0144165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.02803009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40668853
  PAW double counting   =     84491.23376989   -91926.27807765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.19072352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274379 eV

  energy without entropy =    -1008.07274379  energy(sigma->0) =    -1008.07274379


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




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


    TRIAL :  cpu time      1.6449: real time      1.6494
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.6462: real time      1.6508

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1511653E-06  (-0.1520669E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122807 magnetization      -0.0144165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.02803009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40668853
  PAW double counting   =     84491.23376989   -91926.27807765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.19072368
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274394 eV

  energy without entropy =    -1008.07274394  energy(sigma->0) =    -1008.07274394


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




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


    TRIAL :  cpu time      1.5302: real time      1.5348
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5313: real time      1.5361

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.7011113E-07  (-0.7012804E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122807 magnetization      -0.0144165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.02803009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40668853
  PAW double counting   =     84491.23376989   -91926.27807765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.19072375
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274401 eV

  energy without entropy =    -1008.07274401  energy(sigma->0) =    -1008.07274401


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5015: real time      1.5055
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5029: real time      1.5069

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4679896E-07  (-0.4659025E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2122807 magnetization      -0.0144165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.02803009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40668853
  PAW double counting   =     84491.23376989   -91926.27807765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.19072379
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274405 eV

  energy without entropy =    -1008.07274405  energy(sigma->0) =    -1008.07274405


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5892: real time      1.5939
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      1.7409: real time      1.7460

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3499736E-07  (-0.3654361E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2140682 magnetization      -0.0144116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.02803009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40668853
  PAW double counting   =     84491.23376989   -91926.27807765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.19072383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07274409 eV

  energy without entropy =    -1008.07274409  energy(sigma->0) =    -1008.07274409


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4470
    SETDIJ:  cpu time      1.7856: real time      1.7903
    TRIAL :  cpu time      1.8539: real time      1.8595
    CORREC:  cpu time      3.1815: real time      3.1904
    CHARGE:  cpu time      0.1530: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.4208: real time      7.4422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3757996E-04  (-0.1259429E-04)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2131726 magnetization      -0.0144123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.61726743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42910818
  PAW double counting   =     84491.54159190   -91926.66080414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.54896408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07270651 eV

  energy without entropy =    -1008.07270651  energy(sigma->0) =    -1008.07270651


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4578
    SETDIJ:  cpu time      1.8552: real time      1.8603
    TRIAL :  cpu time      1.8471: real time      1.8524
    CORREC:  cpu time      3.2134: real time      3.2225
    EDDIAG:  cpu time      0.4963: real time      0.4975
    CHARGE:  cpu time      0.1502: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      8.0199: real time      8.0427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9940995E-05  (-0.5881164E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125634 magnetization      -0.0144181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88604298
  Ewald energy   TEWEN  =     -3248.37925551
  -Hartree energ DENC   =    -66219.44945368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.42268898
  PAW double counting   =     84491.36223534   -91926.39505904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.79675711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07271645 eV

  energy without entropy =    -1008.07271645  energy(sigma->0) =    -1008.07271645


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


  average scaling for gradient   0.8503


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6748       2 -53.8364       3 -54.1398       4 -54.1992       5 -52.6747
       6 -51.6968       7 -51.7704       8 -52.0440       9 -51.6409      10-106.2507
      11-105.8514      12-105.5192      13-106.3016      14-105.4506      15-106.0127
      16-104.7825      17-105.6651      18-105.3091      19-105.6061      20-105.7283
      21-105.4998      22-104.6404      23-105.5469      24 -84.9090      25 -85.6250
      26 -85.2767      27 -86.0137      28 -85.3084      29 -84.3919      30 -85.1483
      31 -85.2209      32 -86.0700      33 -85.4407      34 -85.5547      35 -84.9977
      36 -85.0355      37 -85.4806      38-125.3152      39-125.6477      40-126.2800
      41-123.5356      42-125.4190      43-126.7761      44-125.2457      45-125.5801
      46-125.9303      47-125.4409      48-125.3907      49-123.8340      50-124.0753
      51-126.8410      52-123.4170      53-125.6152      54-125.2873      55-125.7273
      56-125.0494      57-125.7529      58-125.4005      59-123.3987      60-125.3288
      61-126.7242      62-123.8811      63-125.8180      64-125.4059      65-123.3727
      66-126.2960      67-123.7185      68-125.2975      69-125.4880      70-126.7242
      71-125.3195      72-125.5962      73-125.5449      74-125.0546      75-125.6158
      76-125.4518      77-125.0453      78-125.9607      79-125.8759      80-125.5556
      81-125.4744      82-125.7326      83-125.1154      84-125.1703      85-125.4606
      86-125.0680      87-125.0934      88-124.5616      89-125.3084      90-125.5725
      91-125.0631      92-125.2917      93-126.7039      94-125.2526      95-123.9041
      96-125.8667      97-125.4870      98-125.3999      99-123.6104     100-123.5949
     101-123.7736     102-126.2915     103-123.6721     104-125.4368     105-126.5127
     106-126.5346     107-125.9430     108-125.4945     109-124.8850
 
 
 
 E-fermi :  -0.4720     XC(G=0):  -6.4742     alpha+bet : -5.9218

 Fermi energy:        -0.4719722626

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1457      1.00000
      2    -140.0856      1.00000
      3    -139.7843      1.00000
      4    -138.6154      1.00000
      5    -137.9832      1.00000
      6    -137.7070      1.00000
      7    -137.6300      1.00000
      8    -137.5773      1.00000
      9    -115.0378      1.00000
     10    -107.1260      1.00000
     11    -107.0762      1.00000
     12    -106.8374      1.00000
     13    -106.6771      1.00000
     14    -106.5517      1.00000
     15    -106.4896      1.00000
     16    -106.4302      1.00000
     17    -106.3716      1.00000
     18    -106.3421      1.00000
     19    -106.3233      1.00000
     20    -106.2739      1.00000
     21    -106.1330      1.00000
     22    -105.6072      1.00000
     23    -105.4621      1.00000
     24     -94.3963      1.00000
     25     -94.3800      1.00000
     26     -94.3367      1.00000
     27     -94.3167      1.00000
     28     -94.3119      1.00000
     29     -94.2559      1.00000
     30     -94.0245      1.00000
     31     -94.0112      1.00000
     32     -93.9639      1.00000
     33     -92.8750      1.00000
     34     -92.8404      1.00000
     35     -92.7739      1.00000
     36     -92.2275      1.00000
     37     -92.1904      1.00000
     38     -92.1733      1.00000
     39     -91.9412      1.00000
     40     -91.9202      1.00000
     41     -91.9073      1.00000
     42     -91.8878      1.00000
     43     -91.8370      1.00000
     44     -91.8314      1.00000
     45     -91.8138      1.00000
     46     -91.7739      1.00000
     47     -91.7621      1.00000
     48     -71.0419      1.00000
     49     -70.9499      1.00000
     50     -70.8126      1.00000
     51     -66.8827      1.00000
     52     -66.8499      1.00000
     53     -66.8326      1.00000
     54     -66.8188      1.00000
     55     -66.8060      1.00000
     56     -66.7897      1.00000
     57     -66.5795      1.00000
     58     -66.5617      1.00000
     59     -66.5582      1.00000
     60     -66.4198      1.00000
     61     -66.4037      1.00000
     62     -66.3913      1.00000
     63     -66.3109      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2431      1.00000
     67     -66.2281      1.00000
     68     -66.1865      1.00000
     69     -66.1804      1.00000
     70     -66.1624      1.00000
     71     -66.1268      1.00000
     72     -66.1261      1.00000
     73     -66.1112      1.00000
     74     -66.0991      1.00000
     75     -66.0843      1.00000
     76     -66.0758      1.00000
     77     -66.0598      1.00000
     78     -66.0564      1.00000
     79     -66.0359      1.00000
     80     -66.0296      1.00000
     81     -66.0216      1.00000
     82     -66.0119      1.00000
     83     -65.9602      1.00000
     84     -65.8906      1.00000
     85     -65.8630      1.00000
     86     -65.8311      1.00000
     87     -65.3798      1.00000
     88     -65.3326      1.00000
     89     -65.2922      1.00000
     90     -65.2314      1.00000
     91     -65.1937      1.00000
     92     -65.1474      1.00000
     93     -25.6199      1.00000
     94     -25.3037      1.00000
     95     -25.0415      1.00000
     96     -24.9856      1.00000
     97     -24.8895      1.00000
     98     -24.8289      1.00000
     99     -24.6914      1.00000
    100     -24.6509      1.00000
    101     -24.5481      1.00000
    102     -24.3978      1.00000
    103     -24.3530      1.00000
    104     -24.3318      1.00000
    105     -24.1600      1.00000
    106     -23.8736      1.00000
    107     -23.4674      1.00000
    108     -23.3196      1.00000
    109     -23.2464      1.00000
    110     -23.1701      1.00000
    111     -22.9452      1.00000
    112     -22.9055      1.00000
    113     -22.7881      1.00000
    114     -22.7727      1.00000
    115     -22.6676      1.00000
    116     -22.6506      1.00000
    117     -22.6172      1.00000
    118     -22.5857      1.00000
    119     -22.5005      1.00000
    120     -22.4788      1.00000
    121     -22.3650      1.00000
    122     -22.3324      1.00000
    123     -22.3169      1.00000
    124     -22.2811      1.00000
    125     -22.2349      1.00000
    126     -22.2185      1.00000
    127     -22.1693      1.00000
    128     -22.1464      1.00000
    129     -22.1362      1.00000
    130     -22.0604      1.00000
    131     -22.0469      1.00000
    132     -22.0322      1.00000
    133     -22.0208      1.00000
    134     -22.0034      1.00000
    135     -21.9827      1.00000
    136     -21.9687      1.00000
    137     -21.9552      1.00000
    138     -21.9409      1.00000
    139     -21.9202      1.00000
    140     -21.8898      1.00000
    141     -21.8605      1.00000
    142     -21.8525      1.00000
    143     -21.8102      1.00000
    144     -21.7972      1.00000
    145     -21.7524      1.00000
    146     -21.7234      1.00000
    147     -21.6787      1.00000
    148     -21.6412      1.00000
    149     -21.6365      1.00000
    150     -21.5453      1.00000
    151     -21.5212      1.00000
    152     -20.8178      1.00000
    153     -20.5510      1.00000
    154     -20.5415      1.00000
    155     -20.3991      1.00000
    156     -20.1166      1.00000
    157     -20.0795      1.00000
    158     -19.8952      1.00000
    159     -19.8580      1.00000
    160     -19.8201      1.00000
    161     -19.7988      1.00000
    162     -19.7065      1.00000
    163     -19.6561      1.00000
    164     -19.4918      1.00000
    165     -14.0731      1.00000
    166     -13.2957      1.00000
    167     -13.2131      1.00000
    168     -12.9750      1.00000
    169     -12.6830      1.00000
    170     -12.4121      1.00000
    171     -12.2328      1.00000
    172     -12.1707      1.00000
    173     -12.0777      1.00000
    174     -11.8625      1.00000
    175     -11.8037      1.00000
    176     -11.6901      1.00000
    177     -11.6537      1.00000
    178     -11.4145      1.00000
    179     -11.1462      1.00000
    180     -10.7975      1.00000
    181     -10.7619      1.00000
    182     -10.7190      1.00000
    183     -10.5866      1.00000
    184     -10.4448      1.00000
    185     -10.3494      1.00000
    186     -10.2458      1.00000
    187     -10.1856      1.00000
    188     -10.0865      1.00000
    189     -10.0546      1.00000
    190      -9.9545      1.00000
    191      -9.8797      1.00000
    192      -9.7930      1.00000
    193      -9.7604      1.00000
    194      -9.6493      1.00000
    195      -9.6042      1.00000
    196      -9.4637      1.00000
    197      -9.4183      1.00000
    198      -9.3778      1.00000
    199      -9.3182      1.00000
    200      -9.2896      1.00000
    201      -9.2479      1.00000
    202      -9.2106      1.00000
    203      -9.1510      1.00000
    204      -9.0880      1.00000
    205      -9.0290      1.00000
    206      -8.9994      1.00000
    207      -8.9749      1.00000
    208      -8.9161      1.00000
    209      -8.8759      1.00000
    210      -8.8585      1.00000
    211      -8.8281      1.00000
    212      -8.7997      1.00000
    213      -8.7360      1.00000
    214      -8.6932      1.00000
    215      -8.6395      1.00000
    216      -8.6019      1.00000
    217      -8.4923      1.00000
    218      -8.4863      1.00000
    219      -8.4365      1.00000
    220      -8.4088      1.00000
    221      -8.3195      1.00000
    222      -8.2300      1.00000
    223      -8.1484      1.00000
    224      -7.8837      1.00000
    225      -7.6778      1.00000
    226      -7.5331      1.00000
    227      -7.4779      1.00000
    228      -7.4536      1.00000
    229      -7.4308      1.00000
    230      -7.3032      1.00000
    231      -7.2843      1.00000
    232      -7.1873      1.00000
    233      -7.1405      1.00000
    234      -7.0792      1.00000
    235      -7.0378      1.00000
    236      -6.9192      1.00000
    237      -6.8963      1.00000
    238      -6.8677      1.00000
    239      -6.7465      1.00000
    240      -6.7374      1.00000
    241      -6.7162      1.00000
    242      -6.6815      1.00000
    243      -6.6391      1.00000
    244      -6.5841      1.00000
    245      -6.5626      1.00000
    246      -6.5606      1.00000
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    248      -6.4877      1.00000
    249      -6.4798      1.00000
    250      -6.4689      1.00000
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    386       1.3205      0.00000
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    414       6.2793      0.00000
    415       6.2951      0.00000
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    417       6.4495      0.00000
    418       6.4667      0.00000
    419       6.5016      0.00000
    420       6.5465      0.00000
    421       6.6234      0.00000
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    450       7.4368      0.00000
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    452       7.4833      0.00000
    453       7.5245      0.00000
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    478       8.1490      0.00000
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    518       9.4159      0.00000
    519       9.4347      0.00000
    520       9.4646      0.00000
 Fermi energy:        -0.4719722626

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1457      1.00000
      2    -140.0856      1.00000
      3    -139.7843      1.00000
      4    -138.6154      1.00000
      5    -137.9833      1.00000
      6    -137.7070      1.00000
      7    -137.6300      1.00000
      8    -137.5774      1.00000
      9    -115.0381      1.00000
     10    -107.1260      1.00000
     11    -107.0762      1.00000
     12    -106.8374      1.00000
     13    -106.6771      1.00000
     14    -106.5517      1.00000
     15    -106.4911      1.00000
     16    -106.4302      1.00000
     17    -106.3717      1.00000
     18    -106.3421      1.00000
     19    -106.3233      1.00000
     20    -106.2739      1.00000
     21    -106.1330      1.00000
     22    -105.6072      1.00000
     23    -105.4623      1.00000
     24     -94.3963      1.00000
     25     -94.3800      1.00000
     26     -94.3367      1.00000
     27     -94.3167      1.00000
     28     -94.3119      1.00000
     29     -94.2559      1.00000
     30     -94.0245      1.00000
     31     -94.0112      1.00000
     32     -93.9639      1.00000
     33     -92.8749      1.00000
     34     -92.8403      1.00000
     35     -92.7738      1.00000
     36     -92.2276      1.00000
     37     -92.1906      1.00000
     38     -92.1735      1.00000
     39     -91.9411      1.00000
     40     -91.9202      1.00000
     41     -91.9072      1.00000
     42     -91.8878      1.00000
     43     -91.8370      1.00000
     44     -91.8315      1.00000
     45     -91.8139      1.00000
     46     -91.7740      1.00000
     47     -91.7622      1.00000
     48     -71.0424      1.00000
     49     -70.9502      1.00000
     50     -70.8128      1.00000
     51     -66.8827      1.00000
     52     -66.8499      1.00000
     53     -66.8326      1.00000
     54     -66.8188      1.00000
     55     -66.8060      1.00000
     56     -66.7897      1.00000
     57     -66.5795      1.00000
     58     -66.5617      1.00000
     59     -66.5582      1.00000
     60     -66.4198      1.00000
     61     -66.4037      1.00000
     62     -66.3913      1.00000
     63     -66.3109      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2452      1.00000
     67     -66.2318      1.00000
     68     -66.1865      1.00000
     69     -66.1819      1.00000
     70     -66.1624      1.00000
     71     -66.1267      1.00000
     72     -66.1261      1.00000
     73     -66.1112      1.00000
     74     -66.0991      1.00000
     75     -66.0843      1.00000
     76     -66.0758      1.00000
     77     -66.0605      1.00000
     78     -66.0564      1.00000
     79     -66.0359      1.00000
     80     -66.0296      1.00000
     81     -66.0216      1.00000
     82     -66.0119      1.00000
     83     -65.9602      1.00000
     84     -65.8906      1.00000
     85     -65.8630      1.00000
     86     -65.8311      1.00000
     87     -65.3798      1.00000
     88     -65.3326      1.00000
     89     -65.2922      1.00000
     90     -65.2322      1.00000
     91     -65.1934      1.00000
     92     -65.1474      1.00000
     93     -25.6200      1.00000
     94     -25.3039      1.00000
     95     -25.0415      1.00000
     96     -24.9856      1.00000
     97     -24.8895      1.00000
     98     -24.8289      1.00000
     99     -24.6916      1.00000
    100     -24.6514      1.00000
    101     -24.5486      1.00000
    102     -24.3979      1.00000
    103     -24.3549      1.00000
    104     -24.3326      1.00000
    105     -24.1601      1.00000
    106     -23.8736      1.00000
    107     -23.6755      1.00000
    108     -23.3243      1.00000
    109     -23.2464      1.00000
    110     -23.1709      1.00000
    111     -22.9456      1.00000
    112     -22.9063      1.00000
    113     -22.7884      1.00000
    114     -22.7734      1.00000
    115     -22.6693      1.00000
    116     -22.6522      1.00000
    117     -22.6174      1.00000
    118     -22.5876      1.00000
    119     -22.5009      1.00000
    120     -22.4789      1.00000
    121     -22.3650      1.00000
    122     -22.3325      1.00000
    123     -22.3169      1.00000
    124     -22.2817      1.00000
    125     -22.2350      1.00000
    126     -22.2187      1.00000
    127     -22.1709      1.00000
    128     -22.1465      1.00000
    129     -22.1384      1.00000
    130     -22.0634      1.00000
    131     -22.0470      1.00000
    132     -22.0354      1.00000
    133     -22.0323      1.00000
    134     -22.0034      1.00000
    135     -21.9878      1.00000
    136     -21.9704      1.00000
    137     -21.9589      1.00000
    138     -21.9415      1.00000
    139     -21.9207      1.00000
    140     -21.8902      1.00000
    141     -21.8752      1.00000
    142     -21.8526      1.00000
    143     -21.8383      1.00000
    144     -21.8165      1.00000
    145     -21.8097      1.00000
    146     -21.7771      1.00000
    147     -21.7523      1.00000
    148     -21.6932      1.00000
    149     -21.6582      1.00000
    150     -21.6070      1.00000
    151     -21.5561      1.00000
    152     -20.8194      1.00000
    153     -20.5540      1.00000
    154     -20.5428      1.00000
    155     -20.3995      1.00000
    156     -20.1170      1.00000
    157     -20.0832      1.00000
    158     -19.8953      1.00000
    159     -19.8575      1.00000
    160     -19.8205      1.00000
    161     -19.8000      1.00000
    162     -19.7091      1.00000
    163     -19.6565      1.00000
    164     -19.4931      1.00000
    165     -14.0737      1.00000
    166     -13.2960      1.00000
    167     -13.2133      1.00000
    168     -12.9757      1.00000
    169     -12.6846      1.00000
    170     -12.4145      1.00000
    171     -12.2333      1.00000
    172     -12.1708      1.00000
    173     -12.0802      1.00000
    174     -11.8636      1.00000
    175     -11.8065      1.00000
    176     -11.6928      1.00000
    177     -11.6576      1.00000
    178     -11.4281      1.00000
    179     -11.4147      1.00000
    180     -10.8198      1.00000
    181     -10.7656      1.00000
    182     -10.7192      1.00000
    183     -10.5947      1.00000
    184     -10.4519      1.00000
    185     -10.3507      1.00000
    186     -10.2468      1.00000
    187     -10.2026      1.00000
    188     -10.1006      1.00000
    189     -10.0617      1.00000
    190      -9.9578      1.00000
    191      -9.8817      1.00000
    192      -9.7939      1.00000
    193      -9.7619      1.00000
    194      -9.6498      1.00000
    195      -9.6049      1.00000
    196      -9.4650      1.00000
    197      -9.4215      1.00000
    198      -9.3791      1.00000
    199      -9.3200      1.00000
    200      -9.3013      1.00000
    201      -9.2502      1.00000
    202      -9.2115      1.00000
    203      -9.1526      1.00000
    204      -9.0895      1.00000
    205      -9.0307      1.00000
    206      -9.0012      1.00000
    207      -8.9756      1.00000
    208      -8.9263      1.00000
    209      -8.8805      1.00000
    210      -8.8590      1.00000
    211      -8.8326      1.00000
    212      -8.8102      1.00000
    213      -8.7394      1.00000
    214      -8.7115      1.00000
    215      -8.6432      1.00000
    216      -8.6161      1.00000
    217      -8.6018      1.00000
    218      -8.4929      1.00000
    219      -8.4450      1.00000
    220      -8.4092      1.00000
    221      -8.3205      1.00000
    222      -8.2704      1.00000
    223      -8.2304      1.00000
    224      -7.9002      1.00000
    225      -7.6807      1.00000
    226      -7.5359      1.00000
    227      -7.4843      1.00000
    228      -7.4553      1.00000
    229      -7.4353      1.00000
    230      -7.3441      1.00000
    231      -7.2920      1.00000
    232      -7.2059      1.00000
    233      -7.1809      1.00000
    234      -7.1037      1.00000
    235      -7.0806      1.00000
    236      -7.0230      1.00000
    237      -6.9012      1.00000
    238      -6.8807      1.00000
    239      -6.8655      1.00000
    240      -6.7406      1.00000
    241      -6.7208      1.00000
    242      -6.6990      1.00000
    243      -6.6595      1.00000
    244      -6.6155      1.00000
    245      -6.5873      1.00000
    246      -6.5619      1.00000
    247      -6.5262      1.00000
    248      -6.4951      1.00000
    249      -6.4892      1.00000
    250      -6.4755      1.00000
    251      -6.4546      1.00000
    252      -6.4141      1.00000
    253      -6.3827      1.00000
    254      -6.3804      1.00000
    255      -6.3525      1.00000
    256      -6.3389      1.00000
    257      -6.3048      1.00000
    258      -6.2570      1.00000
    259      -6.2209      1.00000
    260      -6.1613      1.00000
    261      -6.1201      1.00000
    262      -6.0946      1.00000
    263      -6.0863      1.00000
    264      -6.0589      1.00000
    265      -6.0073      1.00000
    266      -5.9700      1.00000
    267      -5.9407      1.00000
    268      -5.9178      1.00000
    269      -5.8957      1.00000
    270      -5.8940      1.00000
    271      -5.8420      1.00000
    272      -5.8172      1.00000
    273      -5.7881      1.00000
    274      -5.7488      1.00000
    275      -5.7082      1.00000
    276      -5.6918      1.00000
    277      -5.6581      1.00000
    278      -5.5761      1.00000
    279      -5.5513      1.00000
    280      -5.5148      1.00000
    281      -5.4928      1.00000
    282      -5.4811      1.00000
    283      -5.4578      1.00000
    284      -5.4327      1.00000
    285      -5.4157      1.00000
    286      -5.4038      1.00000
    287      -5.3803      1.00000
    288      -5.3461      1.00000
    289      -5.3039      1.00000
    290      -5.2881      1.00000
    291      -5.2676      1.00000
    292      -5.2390      1.00000
    293      -5.2129      1.00000
    294      -5.1988      1.00000
    295      -5.1827      1.00000
    296      -5.1649      1.00000
    297      -5.1396      1.00000
    298      -5.1260      1.00000
    299      -5.1179      1.00000
    300      -5.1006      1.00000
    301      -5.0726      1.00000
    302      -5.0455      1.00000
    303      -4.9971      1.00000
    304      -4.9791      1.00000
    305      -4.9545      1.00000
    306      -4.9154      1.00000
    307      -4.8661      1.00000
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    309      -4.7657      1.00000
    310      -4.7308      1.00000
    311      -4.6709      1.00000
    312      -4.6503      1.00000
    313      -4.6423      1.00000
    314      -4.6014      1.00000
    315      -4.5586      1.00000
    316      -4.5316      1.00000
    317      -4.4922      1.00000
    318      -4.4736      1.00000
    319      -4.4429      1.00000
    320      -4.4252      1.00000
    321      -4.3876      1.00000
    322      -4.3377      1.00000
    323      -4.3294      1.00000
    324      -4.3100      1.00000
    325      -4.3020      1.00000
    326      -4.2665      1.00000
    327      -4.2319      1.00000
    328      -4.2164      1.00000
    329      -4.1936      1.00000
    330      -4.1737      1.00000
    331      -4.1573      1.00000
    332      -4.1340      1.00000
    333      -4.1221      1.00000
    334      -4.0937      1.00000
    335      -4.0721      1.00000
    336      -4.0300      1.00000
    337      -4.0218      1.00000
    338      -3.9825      1.00000
    339      -3.9711      1.00000
    340      -3.9435      1.00000
    341      -3.9312      1.00000
    342      -3.9085      1.00000
    343      -3.9024      1.00000
    344      -3.8779      1.00000
    345      -3.8527      1.00000
    346      -3.8412      1.00000
    347      -3.8313      1.00000
    348      -3.8204      1.00000
    349      -3.7700      1.00000
    350      -3.7561      1.00000
    351      -3.7246      1.00000
    352      -3.6884      1.00000
    353      -3.6511      1.00000
    354      -3.6151      1.00000
    355      -3.6025      1.00000
    356      -3.5670      1.00000
    357      -3.5283      1.00000
    358      -3.5039      1.00000
    359      -3.4897      1.00000
    360      -3.4555      1.00000
    361      -3.4362      1.00000
    362      -3.4008      1.00000
    363      -3.3490      1.00000
    364      -3.3153      1.00000
    365      -3.3009      1.00000
    366      -3.2919      1.00000
    367      -3.2193      1.00000
    368      -3.0990      1.00000
    369      -2.9480      1.00000
    370      -2.8734      1.00000
    371      -2.8550      1.00000
    372      -2.7196      1.00000
    373      -2.6923      1.00000
    374      -2.6824      1.00000
    375      -2.6688      1.00000
    376      -2.5791      1.00000
    377      -2.5075      1.00000
    378      -2.4930      1.00000
    379      -2.1803      1.00000
    380      -2.0675      1.00000
    381      -1.4808      1.00000
    382      -1.3994      1.00000
    383      -1.3408      1.00000
    384      -1.0987      1.00000
    385      -0.8675      1.00000
    386      -0.8145      1.00000
    387       3.1732      0.00000
    388       3.7872      0.00000
    389       4.1432      0.00000
    390       4.2365      0.00000
    391       4.5669      0.00000
    392       4.6522      0.00000
    393       4.7166      0.00000
    394       4.8114      0.00000
    395       4.9413      0.00000
    396       5.0631      0.00000
    397       5.2259      0.00000
    398       5.2375      0.00000
    399       5.3716      0.00000
    400       5.3941      0.00000
    401       5.4467      0.00000
    402       5.5297      0.00000
    403       5.5491      0.00000
    404       5.6136      0.00000
    405       5.6410      0.00000
    406       5.6600      0.00000
    407       5.7551      0.00000
    408       5.8587      0.00000
    409       6.0264      0.00000
    410       6.0573      0.00000
    411       6.1016      0.00000
    412       6.1583      0.00000
    413       6.1812      0.00000
    414       6.2563      0.00000
    415       6.2750      0.00000
    416       6.3333      0.00000
    417       6.4040      0.00000
    418       6.4472      0.00000
    419       6.4841      0.00000
    420       6.5030      0.00000
    421       6.5308      0.00000
    422       6.5766      0.00000
    423       6.6366      0.00000
    424       6.6727      0.00000
    425       6.6891      0.00000
    426       6.7248      0.00000
    427       6.7422      0.00000
    428       6.7696      0.00000
    429       6.8076      0.00000
    430       6.8521      0.00000
    431       6.8584      0.00000
    432       6.8806      0.00000
    433       6.8831      0.00000
    434       6.9317      0.00000
    435       6.9502      0.00000
    436       6.9688      0.00000
    437       7.0165      0.00000
    438       7.0512      0.00000
    439       7.0726      0.00000
    440       7.0895      0.00000
    441       7.1170      0.00000
    442       7.1408      0.00000
    443       7.1675      0.00000
    444       7.1786      0.00000
    445       7.2432      0.00000
    446       7.2821      0.00000
    447       7.3279      0.00000
    448       7.3510      0.00000
    449       7.3703      0.00000
    450       7.4249      0.00000
    451       7.4297      0.00000
    452       7.4745      0.00000
    453       7.4971      0.00000
    454       7.5248      0.00000
    455       7.5597      0.00000
    456       7.5704      0.00000
    457       7.6183      0.00000
    458       7.6277      0.00000
    459       7.6457      0.00000
    460       7.6519      0.00000
    461       7.6855      0.00000
    462       7.7241      0.00000
    463       7.7495      0.00000
    464       7.7845      0.00000
    465       7.8111      0.00000
    466       7.8229      0.00000
    467       7.8611      0.00000
    468       7.8776      0.00000
    469       7.9038      0.00000
    470       7.9393      0.00000
    471       7.9522      0.00000
    472       8.0007      0.00000
    473       8.0541      0.00000
    474       8.0583      0.00000
    475       8.0715      0.00000
    476       8.0908      0.00000
    477       8.1082      0.00000
    478       8.1406      0.00000
    479       8.1985      0.00000
    480       8.2251      0.00000
    481       8.2717      0.00000
    482       8.2922      0.00000
    483       8.3172      0.00000
    484       8.3501      0.00000
    485       8.3826      0.00000
    486       8.4280      0.00000
    487       8.4364      0.00000
    488       8.4512      0.00000
    489       8.4913      0.00000
    490       8.5497      0.00000
    491       8.5823      0.00000
    492       8.6029      0.00000
    493       8.6279      0.00000
    494       8.6476      0.00000
    495       8.6721      0.00000
    496       8.6969      0.00000
    497       8.7105      0.00000
    498       8.7568      0.00000
    499       8.7901      0.00000
    500       8.8015      0.00000
    501       8.8380      0.00000
    502       8.8495      0.00000
    503       8.9149      0.00000
    504       8.9431      0.00000
    505       8.9678      0.00000
    506       9.0188      0.00000
    507       9.0326      0.00000
    508       9.0640      0.00000
    509       9.0830      0.00000
    510       9.1325      0.00000
    511       9.1600      0.00000
    512       9.2023      0.00000
    513       9.2273      0.00000
    514       9.2542      0.00000
    515       9.2842      0.00000
    516       9.3415      0.00000
    517       9.3626      0.00000
    518       9.4067      0.00000
    519       9.4144      0.00000
    520       9.4507      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
-79.866  16.269 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.269   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.430  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.951  -0.022  -0.024 -64.460  -0.023
  0.099  -0.015   0.026  -0.022 -73.991   0.007  -0.023 -64.505
 -0.123   0.018  -0.025  -0.024   0.007 -73.920  -0.009   0.001
 -0.067   0.009  -0.004 -64.460  -0.023  -0.009 -56.241  -0.024
  0.088  -0.014   0.009  -0.023 -64.505   0.001  -0.024 -56.286
 -0.108   0.016  -0.010  -0.009   0.001 -64.436   0.000  -0.002
 -0.040   0.004  -0.018   8.094   0.033  -0.108   4.592   0.039
  0.061  -0.010  -0.023   0.033   8.164   0.046   0.039   4.674
 -0.069   0.012   0.007  -0.108   0.046   8.122  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.029  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.031  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.020   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.866  16.269 -16.430  -0.077   0.099  -0.123  -0.067   0.088
 16.269   3.732  -6.555   0.012  -0.015   0.018   0.009  -0.014
-16.430  -6.555  15.564  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.951  -0.022  -0.024 -64.460  -0.023
  0.099  -0.015   0.026  -0.022 -73.991   0.007  -0.023 -64.505
 -0.123   0.018  -0.025  -0.024   0.007 -73.921  -0.009   0.001
 -0.067   0.009  -0.004 -64.460  -0.023  -0.009 -56.241  -0.024
  0.088  -0.014   0.009  -0.023 -64.505   0.001  -0.024 -56.287
 -0.108   0.016  -0.010  -0.009   0.001 -64.437   0.000  -0.002
 -0.040   0.004  -0.018   8.094   0.033  -0.108   4.592   0.039
  0.061  -0.010  -0.023   0.033   8.164   0.046   0.039   4.674
 -0.069   0.012   0.007  -0.108   0.046   8.122  -0.117   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.040  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.002  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.059   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.064
 -0.023   0.003   0.018  -0.048   0.001   0.069  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.034  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.003  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.017   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.004   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.083   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.035  -0.012   0.022   0.047  -0.028  -0.061  -0.001
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.026  -0.037   0.013  -0.024  -0.050   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.074   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.026  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.035  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.050   0.074  -0.070   0.001  -0.002   0.001   1.875   0.067   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.067   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.001  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.045   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.017  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.001  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.075   0.022  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000   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      0.0045: real time      0.0045
    FORNL :  cpu time      0.2592: real time      0.2599
    STRESS:  cpu time      2.8517: real time      2.8598
    FORCOR:  cpu time      0.4114: real time      0.4125
    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   963.88604   963.88604   963.88604
  Ewald   -2271.49231  1521.80311 -2499.02794  2400.13479 -2562.09549  1568.58973
  Hartree 20945.94561 24325.23361 20948.11892  2096.44499 -2405.58703  1607.93736
  E(xc)   -4579.92837 -4580.10475 -4578.95014     0.25286    -0.14058     0.22276
  Local  -34023.49032-41192.40699-33828.23875 -4479.93367  4967.80362 -3188.86001
  n-local   433.92973   438.29696   422.93480    -5.52121    10.28567     3.32933
  augment  3757.63875  3756.73709  3762.10079    -3.54052     0.49165     2.85948
  Kinetic 14774.28706 14768.37111 14809.53026    -7.84638   -10.56643     5.74843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77620     1.81618     0.35399    -0.00913     0.19142    -0.17292
  in kB       0.52367     1.22530     0.23882    -0.00616     0.12914    -0.11666
  external pressure =        0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746152901  0.007710571  0.056260935     0.072726136  0.042261792 -0.000541160
    -6.871437473 11.825086694  0.030047545    -0.000045534  0.084540688 -0.000461013
     0.062378422  0.079680148 14.605604057    -0.000280048 -0.000336715  0.068469903

  length of vectors
    13.746270197 13.676630839 14.605954603     0.084115651  0.084541957  0.068471304


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.906E+01 0.787E+01 -.676E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.522E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.731E+02   -.392E+03 -.974E+02 0.611E+02   -.210E-01 0.862E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.810E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.540E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.864E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.555E+00 0.362E+00 -.688E+00
   0.589E+02 -.412E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.333E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.306E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.858E+00 -.492E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.334E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.273E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.468E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.815E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.210E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.119E+00 -.648E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.328E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.900E+00 -.581E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.846E+01 0.179E+03   0.504E+02 0.835E+01 -.181E+03   0.224E+00 0.147E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.481E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.766E+00 0.493E+00 0.639E+00
   -.948E+02 0.811E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.960E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.858E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.615E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.202E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.795E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.487E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.185E+01 -.254E+02 0.798E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.954E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.999E+01 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.789E+01 -.354E+01
   -.589E+02 0.838E+01 -.301E+03   0.392E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.572E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.696E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.228E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.404E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.666E+01 0.297E+02 0.127E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.893E+01
   0.634E+02 -.150E+03 -.345E+03   -.417E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.507E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.783E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.593E+02 -.852E+01 0.465E+03   0.364E+02 0.713E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.388E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.309E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.933E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.125E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.833E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.251E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.848E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.737E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.943E+01 -.658E+02   -.294E+03 -.193E+02 0.430E+02   0.682E+01 0.997E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.442E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.928E+00 0.156E+02 -.802E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.821E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.565E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.810E+01 0.530E+02   -.483E-12 -.341E-12 0.195E-12   0.137E+02 0.846E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04446      0.25212         0.009296     -0.042192      0.004972
      1.53345      5.23762     11.36131        -0.053998     -0.046425      0.008889
      8.43412      1.25371      6.43843        -0.040816     -0.076425     -0.014770
     -1.53464     10.62828      8.23073         0.031263      0.063284      0.010579
      5.57479      6.36580      2.38186         0.099864      0.018234     -0.196207
     -3.03333      8.01035      8.13660        -0.022982      0.018279     -0.006500
      3.75654      4.09977      3.43089        -0.002166     -0.074113      0.029217
      3.17696      7.85486     11.31379         0.020433      0.015474      0.042638
      9.90363      3.94011      6.61357         0.008814     -0.029909     -0.023081
      3.23094      0.10470     13.11028         0.009059      0.015422     -0.006125
     12.20519      2.80469     13.10652         0.007110      0.027909     -0.015337
      5.31259      9.28817     13.09419         0.046925      0.018171      0.016692
      8.36635      9.19348      1.67336         0.001502     -0.023134     -0.031651
      1.55948      2.76140      1.52991         0.023993      0.029082      0.002286
     10.61320      0.02633      1.63800         0.004381     -0.007304     -0.023988
     -1.53077      5.28212      8.17845         0.006091      0.001651      0.010720
      3.12238      7.83595      8.23785         0.023357      0.031634      0.016316
      9.94054      3.93872      3.41521         0.018277      0.002780      0.054348
      5.26250      1.34782      3.46505         0.019875      0.007580      0.009777
      1.60414     10.62103     11.29049         0.000861     -0.020028      0.008384
     -3.00817      8.06016     11.33216        -0.022728      0.014485     -0.017943
      8.45008      6.61613      6.54103        -0.012840     -0.001243     -0.000679
      3.73743      4.06103      6.46211        -0.009602     -0.025071      0.001281
     -1.51902      2.71005      1.64374        -0.004854      0.062200     -0.033117
     -1.48298     10.72485     11.38336        -0.039319      0.087476     -0.000756
     -1.48459      5.33745     11.41592         0.029855      0.009655      0.069092
      5.36909      1.30315      6.53988         0.097611     -0.113404      0.079963
      5.33721      9.26982      1.72212         0.042519     -0.159529     -0.190669
      5.30327      6.74260      6.37634         0.074902      0.016237     -0.016648
      3.14855      0.05239      1.50851         0.045821      0.052374     -0.065636
      1.51413      5.14662      8.23075        -0.155263     -0.081454      0.046677
      1.53171     10.61528      8.18848        -0.147032      0.219789     -0.004639
      8.33514      1.22737      3.31831        -0.029197      0.008276      0.053695
      8.42023      9.18109     13.10961        -0.042485      0.019780     -0.085647
      8.41906      6.59183      3.43061         0.019366     -0.087011      0.041410
     10.64566      0.13317     13.05889         0.019057     -0.002056     -0.039118
      1.51588      2.75196     12.97742        -0.096667      0.011103     -0.103122
     11.74929      1.28687      1.99133         0.007228     -0.011816      0.007002
     -1.93542      9.35780     11.84493        -0.015953     -0.033148      0.024785
      0.01067      5.49324     11.89131        -0.033553      0.010080      0.007702
     -1.86944      6.93562      7.89069         0.023119      0.009570     -0.024829
      1.94104      6.57542      7.93724         0.026958      0.063782     -0.028437
      6.87524      1.54021      6.86935        -0.082181      0.008339     -0.002425
      4.85924     10.93898     12.74986        -0.028755      0.067646     -0.009659
      6.76072      9.74456      2.04458        -0.012764     -0.012711      0.006573
     -4.74465     10.57990     13.07296        -0.001782     -0.028923      0.006221
      8.79437      2.63857      3.04626        -0.000565      0.006595     -0.018067
      4.92449      5.31476      6.80622        -0.008554     -0.013918      0.020482
      4.95038      3.00731      3.43294        -0.024068      0.047384      0.002952
      2.02036      8.98204     11.37052         0.004992     -0.017839     -0.002758
      0.03306     10.37540      7.83153         0.100807     -0.016523     -0.000353
      8.69316      4.95585      6.89706        -0.031585     -0.013631      0.017108
      0.09085      2.45041     12.52457         0.072192      0.015347      0.021910
      1.99025      1.04318      1.58054         0.003344     -0.026450      0.005827
      6.87561      6.37794      3.43705         0.006819      0.011045      0.012021
     11.34616      3.72664      2.41347         0.029025     -0.021757     -0.011147
     -2.37205     11.81146     11.96352         0.044247     -0.028782     -0.036216
     -2.09567      4.19910     12.20922        -0.029851      0.003803      0.001407
     11.15974      4.14573      7.56575         0.007203      0.004229      0.017972
      4.36830      7.77934      7.01248        -0.040518      0.032320      0.015808
      4.88865      0.24336      7.56733        -0.004373      0.066326     -0.044132
      4.35414      8.12437     12.35179        -0.085245     -0.063675     -0.078302
      5.03338      7.95833      2.47733        -0.004074      0.066005     -0.025014
      4.19694      0.32308      2.56875        -0.026762     -0.015682     -0.012389
     -4.37191      7.75609      7.32921         0.005120      0.000216      0.003644
      2.09097      3.88270     12.07410         0.006011     -0.051865      0.032695
      2.65394      3.76232      2.32394         0.001019     -0.002205      0.000150
      2.51476     11.69896     12.28118         0.009400      0.011585      0.005922
      8.79095      7.79235      2.56328         0.017860      0.073438     -0.045639
      2.02892     11.67995      7.18168        -0.003316     -0.073744      0.044177
      2.50610      4.13384      7.69588         0.011601     -0.021789     -0.001002
     -4.47371      8.20163     12.27501         0.004737      0.000548     -0.007667
      9.18145      0.20202      2.59901         0.007730     -0.028169     -0.007910
     -0.08132      2.85774      2.11421        -0.033244     -0.004469      0.004129
     -0.04571     10.96966     11.75620        -0.001240      0.003361      0.009677
     -2.18843      6.61287     11.81290         0.009053      0.013279      0.015764
      0.12626      4.88383      7.70904         0.090213      0.015529      0.019300
      2.28577      9.35624      7.92775         0.096315     -0.180787     -0.029701
      4.60559      2.55780      6.80697        -0.046072      0.080433      0.017678
      6.99901      9.18824     12.59223         0.064098      0.007201      0.013153
      4.35512     10.31230      2.20862        -0.051238      0.057917      0.021366
      2.38784      1.54898     12.70911        -0.011679     -0.016148     -0.004460
      9.10445      5.36853      2.84680        -0.034553      0.038379     -0.006661
      6.74498      7.06058      6.73007        -0.054227     -0.007019     -0.013906
      6.89122      1.01271      2.93849         0.002346     -0.015183     -0.010964
     -2.42804      9.48904      7.64314        -0.067431     -0.077332     -0.039846
      2.46579      6.43554     11.75546         0.066228      0.085301      0.018206
      4.41571      5.56111      3.11323        -0.042569     -0.019236      0.030124
     11.14707      1.51888     12.68565        -0.029278     -0.035584     -0.004414
     -4.25258     10.46203      1.76598        -0.009640     -0.037590      0.002114
      9.34473      2.40781      6.95051         0.064790      0.079546      0.033236
     -1.60784      2.97917      0.14109        -0.002072      0.002454      0.085269
     -1.62289     10.84057      9.83187        -0.004595     -0.006462      0.055359
     -1.49447      5.04836      9.94563        -0.008234      0.008432     -0.098800
      3.72987      7.70437      9.81404        -0.010248     -0.004930     -0.026990
      5.22687      0.74549      5.14682        -0.012211     -0.015408     -0.033831
      5.19141      9.04043      0.22431         0.022688      0.018180      0.234541
      3.80735      0.11266      0.11852        -0.014786      0.012436      0.075644
     10.31642      3.92680      5.06173        -0.006396     -0.006434     -0.034299
      5.98585      5.91101      0.92457         0.020268      0.038399      0.090959
     -3.34552      8.20173      9.69811         0.011781     -0.005009      0.019550
      1.49825      4.92074      9.78078         0.004961      0.007103     -0.105543
      3.09889      4.16732      4.90002         0.016257      0.004241     -0.000814
      3.42872     11.89448     14.57960        -0.009529     -0.001703      0.044759
      8.39670      8.64756     14.58857         0.031484     -0.016408      0.115173
      8.48352      0.92138      4.85457         0.002964     -0.001342     -0.050233
      1.65537     11.16079      9.59017         0.001590     -0.012519     -0.037246
      1.56996      3.22547     14.40878         0.004253      0.018108      0.053109
      8.84143      6.87921      4.84271         0.004156     -0.003945      0.008881
 -----------------------------------------------------------------------------------
    total drift:                                0.259928      0.361527     -0.008531


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07271645 eV

  energy  without entropy=    -1008.07271645  energy(sigma->0) =    -1008.07271645
 
 d Force = 0.1394154E-05[ 0.139E-05, 0.140E-05]  d Energy =-0.1078731E-04 0.122E-04
 d Force = 0.3344084E-04[ 0.334E-04, 0.334E-04]  d Ewald  =-0.3367690E-05 0.368E-04


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


    POTLOK:  cpu time      2.2814: real time      2.2875


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


 stress matrix after NEB project (eV)
      0.77620     -0.00724     -0.17292
     -0.00913      1.81618      0.18934
     -0.17403      0.19142      0.35399
  FORCES: max atom, RMS     0.264475    0.082027
  FORCE total and by dimension    0.856384    0.234541
  Stress total and by dimension    2.039395    1.816185


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


    WAVPRE:  cpu time      0.0186: real time      0.0188
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0023

 real space projection operators:
  total allocation   :      45324.65 KBytes
  max/ min on nodes  :       1566.06        980.75

    ORTHCH:  cpu time      0.1629: real time      0.1632
    POTLOK:  cpu time      2.3030: real time      2.3096
    EDDIAG:  cpu time      0.4976: real time      0.4988
     LOOP+:  cpu time     34.4276: real time     34.5277


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.0391: real time      2.0450
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0467: real time      2.0525

 eigenvalue-minimisations  :  1870
 total energy-change (2. order) :-0.2604449E-04  (-0.4728593E-05)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125634 magnetization      -0.0144181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.29631866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41701792
  PAW double counting   =     84491.26294771   -91926.26586087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.97407393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273255 eV

  energy without entropy =    -1008.07273255  energy(sigma->0) =    -1008.07273255


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




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


    TRIAL :  cpu time      1.7204: real time      1.7254
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.7214: real time      1.7268

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1557637E-06  (-0.1554844E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125634 magnetization      -0.0144181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.29631866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41701792
  PAW double counting   =     84491.26294771   -91926.26586087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.97407408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273271 eV

  energy without entropy =    -1008.07273271  energy(sigma->0) =    -1008.07273271


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




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


    TRIAL :  cpu time      1.5451: real time      1.5495
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5462: real time      1.5508

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.3413879E-07  (-0.3465124E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125634 magnetization      -0.0144181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.29631866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41701792
  PAW double counting   =     84491.26294771   -91926.26586087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.97407412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273274 eV

  energy without entropy =    -1008.07273274  energy(sigma->0) =    -1008.07273274


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      1.5732: real time      1.5776
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.5789

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1696753E-07  (-0.1715690E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2125634 magnetization      -0.0144181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.29631866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41701792
  PAW double counting   =     84491.26294771   -91926.26586087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.97407414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273276 eV

  energy without entropy =    -1008.07273276  energy(sigma->0) =    -1008.07273276


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      1.5285: real time      1.5329
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1498: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      1.6797: real time      1.6848

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1076842E-07  (-0.1015191E-07)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2123507 magnetization      -0.0144164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.29631866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.41701792
  PAW double counting   =     84491.26294771   -91926.26586087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21856.97407415
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273277 eV

  energy without entropy =    -1008.07273277  energy(sigma->0) =    -1008.07273277


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4489
    SETDIJ:  cpu time      1.7795: real time      1.7844
    TRIAL :  cpu time      1.9056: real time      1.9113
    CORREC:  cpu time      3.2059: real time      3.2151
    EDDIAG:  cpu time      0.4970: real time      0.4985
    CHARGE:  cpu time      0.1502: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.9869: real time      8.0101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6079354E-06  (-0.7500304E-06)
 number of electron     771.0000065 magnetization      -1.0000001
 augmentation part      164.2126057 magnetization      -0.0144159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       963.88596765
  Ewald energy   TEWEN  =     -3248.37925398
  -Hartree energ DENC   =    -66219.09015779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.40944029
  PAW double counting   =     84491.21612112   -91926.25389684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21857.13779421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1008.07273216 eV

  energy without entropy =    -1008.07273216  energy(sigma->0) =    -1008.07273216


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


  average scaling for gradient   0.9254


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -87.6744       2 -53.8363       3 -54.1393       4 -54.1987       5 -52.6751
       6 -51.6966       7 -51.7704       8 -52.0441       9 -51.6407      10-106.2506
      11-105.8511      12-105.5183      13-106.3012      14-105.4509      15-106.0129
      16-104.7824      17-105.6657      18-105.3090      19-105.6063      20-105.7283
      21-105.4998      22-104.6398      23-105.5467      24 -84.9090      25 -85.6248
      26 -85.2766      27 -86.0133      28 -85.3073      29 -84.3913      30 -85.1483
      31 -85.2208      32 -86.0697      33 -85.4408      34 -85.5545      35 -84.9968
      36 -85.0354      37 -85.4806      38-125.3152      39-125.6478      40-126.2797
      41-123.5355      42-125.4196      43-126.7748      44-125.2446      45-125.5792
      46-125.9296      47-125.4406      48-125.3901      49-123.8341      50-124.0758
      51-126.8401      52-123.4165      53-125.6144      54-125.2873      55-125.7254
      56-125.0495      57-125.7530      58-125.4004      59-123.3986      60-125.3310
      61-126.7232      62-123.8810      63-125.8158      64-125.4060      65-123.3724
      66-126.2959      67-123.7189      68-125.2977      69-125.4861      70-126.7235
      71-125.3196      72-125.5960      73-125.5457      74-125.0548      75-125.6161
      76-125.4522      77-125.0451      78-125.9628      79-125.8767      80-125.5529
      81-125.4747      82-125.7326      83-125.1153      84-125.1692      85-125.4609
      86-125.0684      87-125.0941      88-124.5611      89-125.3079      90-125.5723
      91-125.0631      92-125.2916      93-126.7032      94-125.2528      95-123.9041
      96-125.8674      97-125.4845      98-125.4000      99-123.6104     100-123.6088
     101-123.7733     102-126.2911     103-123.6721     104-125.4376     105-126.5158
     106-126.5346     107-125.9425     108-125.4957     109-124.8842
 
 
 
 E-fermi :  -0.4720     XC(G=0):  -6.4741     alpha+bet : -5.9218

 Fermi energy:        -0.4720251991

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1451      1.00000
      2    -140.0851      1.00000
      3    -139.7843      1.00000
      4    -138.6158      1.00000
      5    -137.9833      1.00000
      6    -137.7070      1.00000
      7    -137.6298      1.00000
      8    -137.5771      1.00000
      9    -115.0363      1.00000
     10    -107.1256      1.00000
     11    -107.0761      1.00000
     12    -106.8376      1.00000
     13    -106.6768      1.00000
     14    -106.5517      1.00000
     15    -106.4903      1.00000
     16    -106.4304      1.00000
     17    -106.3715      1.00000
     18    -106.3413      1.00000
     19    -106.3232      1.00000
     20    -106.2742      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4615      1.00000
     24     -94.3957      1.00000
     25     -94.3794      1.00000
     26     -94.3362      1.00000
     27     -94.3162      1.00000
     28     -94.3114      1.00000
     29     -94.2554      1.00000
     30     -94.0244      1.00000
     31     -94.0112      1.00000
     32     -93.9639      1.00000
     33     -92.8754      1.00000
     34     -92.8407      1.00000
     35     -92.7744      1.00000
     36     -92.2276      1.00000
     37     -92.1906      1.00000
     38     -92.1734      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8876      1.00000
     43     -91.8368      1.00000
     44     -91.8312      1.00000
     45     -91.8136      1.00000
     46     -91.7737      1.00000
     47     -91.7619      1.00000
     48     -71.0418      1.00000
     49     -70.9485      1.00000
     50     -70.8110      1.00000
     51     -66.8823      1.00000
     52     -66.8495      1.00000
     53     -66.8322      1.00000
     54     -66.8186      1.00000
     55     -66.8058      1.00000
     56     -66.7896      1.00000
     57     -66.5797      1.00000
     58     -66.5618      1.00000
     59     -66.5584      1.00000
     60     -66.4196      1.00000
     61     -66.4034      1.00000
     62     -66.3910      1.00000
     63     -66.3108      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2437      1.00000
     67     -66.2287      1.00000
     68     -66.1867      1.00000
     69     -66.1810      1.00000
     70     -66.1626      1.00000
     71     -66.1267      1.00000
     72     -66.1263      1.00000
     73     -66.1111      1.00000
     74     -66.0982      1.00000
     75     -66.0835      1.00000
     76     -66.0757      1.00000
     77     -66.0597      1.00000
     78     -66.0563      1.00000
     79     -66.0362      1.00000
     80     -66.0287      1.00000
     81     -66.0215      1.00000
     82     -66.0122      1.00000
     83     -65.9605      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8311      1.00000
     87     -65.3797      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2307      1.00000
     91     -65.1931      1.00000
     92     -65.1467      1.00000
     93     -25.6195      1.00000
     94     -25.3034      1.00000
     95     -25.0414      1.00000
     96     -24.9855      1.00000
     97     -24.8896      1.00000
     98     -24.8290      1.00000
     99     -24.6914      1.00000
    100     -24.6499      1.00000
    101     -24.5480      1.00000
    102     -24.3978      1.00000
    103     -24.3524      1.00000
    104     -24.3313      1.00000
    105     -24.1600      1.00000
    106     -23.8730      1.00000
    107     -23.4674      1.00000
    108     -23.3196      1.00000
    109     -23.2457      1.00000
    110     -23.1701      1.00000
    111     -22.9449      1.00000
    112     -22.9055      1.00000
    113     -22.7881      1.00000
    114     -22.7732      1.00000
    115     -22.6677      1.00000
    116     -22.6504      1.00000
    117     -22.6172      1.00000
    118     -22.5859      1.00000
    119     -22.5004      1.00000
    120     -22.4787      1.00000
    121     -22.3647      1.00000
    122     -22.3316      1.00000
    123     -22.3168      1.00000
    124     -22.2810      1.00000
    125     -22.2350      1.00000
    126     -22.2184      1.00000
    127     -22.1690      1.00000
    128     -22.1461      1.00000
    129     -22.1354      1.00000
    130     -22.0604      1.00000
    131     -22.0468      1.00000
    132     -22.0318      1.00000
    133     -22.0209      1.00000
    134     -22.0030      1.00000
    135     -21.9827      1.00000
    136     -21.9687      1.00000
    137     -21.9553      1.00000
    138     -21.9408      1.00000
    139     -21.9204      1.00000
    140     -21.8897      1.00000
    141     -21.8598      1.00000
    142     -21.8526      1.00000
    143     -21.8096      1.00000
    144     -21.7971      1.00000
    145     -21.7524      1.00000
    146     -21.7230      1.00000
    147     -21.6786      1.00000
    148     -21.6414      1.00000
    149     -21.6366      1.00000
    150     -21.5451      1.00000
    151     -21.5206      1.00000
    152     -20.8180      1.00000
    153     -20.5512      1.00000
    154     -20.5414      1.00000
    155     -20.3989      1.00000
    156     -20.1167      1.00000
    157     -20.0795      1.00000
    158     -19.8955      1.00000
    159     -19.8583      1.00000
    160     -19.8199      1.00000
    161     -19.8072      1.00000
    162     -19.7063      1.00000
    163     -19.6560      1.00000
    164     -19.4915      1.00000
    165     -14.0727      1.00000
    166     -13.2956      1.00000
    167     -13.2128      1.00000
    168     -12.9747      1.00000
    169     -12.6827      1.00000
    170     -12.4117      1.00000
    171     -12.2327      1.00000
    172     -12.1707      1.00000
    173     -12.0777      1.00000
    174     -11.8622      1.00000
    175     -11.8035      1.00000
    176     -11.6898      1.00000
    177     -11.6532      1.00000
    178     -11.4144      1.00000
    179     -11.1462      1.00000
    180     -10.7973      1.00000
    181     -10.7613      1.00000
    182     -10.7189      1.00000
    183     -10.5863      1.00000
    184     -10.4448      1.00000
    185     -10.3493      1.00000
    186     -10.2455      1.00000
    187     -10.1857      1.00000
    188     -10.0865      1.00000
    189     -10.0546      1.00000
    190      -9.9545      1.00000
    191      -9.8797      1.00000
    192      -9.7928      1.00000
    193      -9.7604      1.00000
    194      -9.6492      1.00000
    195      -9.6042      1.00000
    196      -9.4637      1.00000
    197      -9.4182      1.00000
    198      -9.3775      1.00000
    199      -9.3180      1.00000
    200      -9.2897      1.00000
    201      -9.2474      1.00000
    202      -9.2104      1.00000
    203      -9.1509      1.00000
    204      -9.0880      1.00000
    205      -9.0290      1.00000
    206      -8.9993      1.00000
    207      -8.9748      1.00000
    208      -8.9161      1.00000
    209      -8.8758      1.00000
    210      -8.8584      1.00000
    211      -8.8281      1.00000
    212      -8.7996      1.00000
    213      -8.7359      1.00000
    214      -8.6929      1.00000
    215      -8.6392      1.00000
    216      -8.6018      1.00000
    217      -8.4922      1.00000
    218      -8.4864      1.00000
    219      -8.4364      1.00000
    220      -8.4087      1.00000
    221      -8.3194      1.00000
    222      -8.2299      1.00000
    223      -8.1480      1.00000
    224      -7.8833      1.00000
    225      -7.6778      1.00000
    226      -7.5338      1.00000
    227      -7.4778      1.00000
    228      -7.4542      1.00000
    229      -7.4307      1.00000
    230      -7.3033      1.00000
    231      -7.2841      1.00000
    232      -7.1872      1.00000
    233      -7.1405      1.00000
    234      -7.0792      1.00000
    235      -7.0377      1.00000
    236      -6.9192      1.00000
    237      -6.8960      1.00000
    238      -6.8678      1.00000
    239      -6.7464      1.00000
    240      -6.7373      1.00000
    241      -6.7162      1.00000
    242      -6.6814      1.00000
    243      -6.6390      1.00000
    244      -6.5841      1.00000
    245      -6.5625      1.00000
    246      -6.5606      1.00000
    247      -6.5230      1.00000
    248      -6.4878      1.00000
    249      -6.4798      1.00000
    250      -6.4688      1.00000
    251      -6.4163      1.00000
    252      -6.4118      1.00000
    253      -6.3788      1.00000
    254      -6.3727      1.00000
    255      -6.3482      1.00000
    256      -6.3331      1.00000
    257      -6.2968      1.00000
    258      -6.2514      1.00000
    259      -6.2040      1.00000
    260      -6.1516      1.00000
    261      -6.1181      1.00000
    262      -6.0848      1.00000
    263      -6.0810      1.00000
    264      -6.0472      1.00000
    265      -5.9873      1.00000
    266      -5.9631      1.00000
    267      -5.9361      1.00000
    268      -5.9154      1.00000
    269      -5.8954      1.00000
    270      -5.8846      1.00000
    271      -5.8418      1.00000
    272      -5.8164      1.00000
    273      -5.7875      1.00000
    274      -5.7480      1.00000
    275      -5.7067      1.00000
    276      -5.6914      1.00000
    277      -5.6553      1.00000
    278      -5.5744      1.00000
    279      -5.5469      1.00000
    280      -5.5126      1.00000
    281      -5.4917      1.00000
    282      -5.4775      1.00000
    283      -5.4538      1.00000
    284      -5.4301      1.00000
    285      -5.4004      1.00000
    286      -5.3855      1.00000
    287      -5.3663      1.00000
    288      -5.3447      1.00000
    289      -5.2994      1.00000
    290      -5.2865      1.00000
    291      -5.2617      1.00000
    292      -5.2327      1.00000
    293      -5.1969      1.00000
    294      -5.1912      1.00000
    295      -5.1797      1.00000
    296      -5.1556      1.00000
    297      -5.1326      1.00000
    298      -5.1173      1.00000
    299      -5.1039      1.00000
    300      -5.0908      1.00000
    301      -5.0617      1.00000
    302      -5.0440      1.00000
    303      -4.9810      1.00000
    304      -4.9562      1.00000
    305      -4.9150      1.00000
    306      -4.9033      1.00000
    307      -4.8503      1.00000
    308      -4.7682      1.00000
    309      -4.7298      1.00000
    310      -4.7095      1.00000
    311      -4.6653      1.00000
    312      -4.6478      1.00000
    313      -4.6293      1.00000
    314      -4.5743      1.00000
    315      -4.5393      1.00000
    316      -4.5125      1.00000
    317      -4.4906      1.00000
    318      -4.4578      1.00000
    319      -4.4395      1.00000
    320      -4.4237      1.00000
    321      -4.3720      1.00000
    322      -4.3256      1.00000
    323      -4.3142      1.00000
    324      -4.3010      1.00000
    325      -4.2908      1.00000
    326      -4.2496      1.00000
    327      -4.2162      1.00000
    328      -4.2127      1.00000
    329      -4.1807      1.00000
    330      -4.1527      1.00000
    331      -4.1437      1.00000
    332      -4.1308      1.00000
    333      -4.1168      1.00000
    334      -4.0909      1.00000
    335      -4.0694      1.00000
    336      -4.0256      1.00000
    337      -4.0081      1.00000
    338      -3.9805      1.00000
    339      -3.9591      1.00000
    340      -3.9405      1.00000
    341      -3.9270      1.00000
    342      -3.9055      1.00000
    343      -3.8966      1.00000
    344      -3.8748      1.00000
    345      -3.8497      1.00000
    346      -3.8326      1.00000
    347      -3.8164      1.00000
    348      -3.8090      1.00000
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    362      -3.3753      1.00000
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    365      -3.2977      1.00000
    366      -3.2899      1.00000
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    368      -3.0992      1.00000
    369      -2.9470      1.00000
    370      -2.8708      1.00000
    371      -2.8531      1.00000
    372      -2.7183      1.00000
    373      -2.6846      1.00000
    374      -2.6804      1.00000
    375      -2.6565      1.00000
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    377      -2.5026      1.00000
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    379      -2.1759      1.00000
    380      -2.0652      1.00000
    381      -1.4806      1.00000
    382      -1.3987      1.00000
    383      -1.1005      1.00000
    384      -0.8686      1.00000
    385      -0.8162      1.00000
    386       1.3209      0.00000
    387       3.1891      0.00000
    388       3.7917      0.00000
    389       4.1482      0.00000
    390       4.2443      0.00000
    391       4.5719      0.00000
    392       4.6596      0.00000
    393       4.7302      0.00000
    394       4.8404      0.00000
    395       4.9502      0.00000
    396       5.0835      0.00000
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    399       5.3734      0.00000
    400       5.4149      0.00000
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    405       5.6616      0.00000
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    409       6.0294      0.00000
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    411       6.1666      0.00000
    412       6.2243      0.00000
    413       6.2724      0.00000
    414       6.2795      0.00000
    415       6.2951      0.00000
    416       6.3952      0.00000
    417       6.4496      0.00000
    418       6.4667      0.00000
    419       6.5017      0.00000
    420       6.5467      0.00000
    421       6.6235      0.00000
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    423       6.6827      0.00000
    424       6.6950      0.00000
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    450       7.4369      0.00000
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    520       9.4647      0.00000
 Fermi energy:        -0.4720251991

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.1451      1.00000
      2    -140.0850      1.00000
      3    -139.7843      1.00000
      4    -138.6158      1.00000
      5    -137.9835      1.00000
      6    -137.7070      1.00000
      7    -137.6298      1.00000
      8    -137.5772      1.00000
      9    -115.0366      1.00000
     10    -107.1256      1.00000
     11    -107.0761      1.00000
     12    -106.8376      1.00000
     13    -106.6768      1.00000
     14    -106.5517      1.00000
     15    -106.4917      1.00000
     16    -106.4304      1.00000
     17    -106.3716      1.00000
     18    -106.3413      1.00000
     19    -106.3232      1.00000
     20    -106.2742      1.00000
     21    -106.1329      1.00000
     22    -105.6071      1.00000
     23    -105.4617      1.00000
     24     -94.3957      1.00000
     25     -94.3794      1.00000
     26     -94.3362      1.00000
     27     -94.3162      1.00000
     28     -94.3114      1.00000
     29     -94.2554      1.00000
     30     -94.0244      1.00000
     31     -94.0112      1.00000
     32     -93.9639      1.00000
     33     -92.8753      1.00000
     34     -92.8407      1.00000
     35     -92.7743      1.00000
     36     -92.2277      1.00000
     37     -92.1907      1.00000
     38     -92.1737      1.00000
     39     -91.9412      1.00000
     40     -91.9203      1.00000
     41     -91.9073      1.00000
     42     -91.8876      1.00000
     43     -91.8368      1.00000
     44     -91.8313      1.00000
     45     -91.8137      1.00000
     46     -91.7738      1.00000
     47     -91.7620      1.00000
     48     -71.0423      1.00000
     49     -70.9488      1.00000
     50     -70.8112      1.00000
     51     -66.8823      1.00000
     52     -66.8495      1.00000
     53     -66.8322      1.00000
     54     -66.8186      1.00000
     55     -66.8058      1.00000
     56     -66.7896      1.00000
     57     -66.5797      1.00000
     58     -66.5618      1.00000
     59     -66.5583      1.00000
     60     -66.4196      1.00000
     61     -66.4034      1.00000
     62     -66.3910      1.00000
     63     -66.3108      1.00000
     64     -66.2833      1.00000
     65     -66.2468      1.00000
     66     -66.2458      1.00000
     67     -66.2324      1.00000
     68     -66.1867      1.00000
     69     -66.1825      1.00000
     70     -66.1626      1.00000
     71     -66.1266      1.00000
     72     -66.1263      1.00000
     73     -66.1111      1.00000
     74     -66.0982      1.00000
     75     -66.0835      1.00000
     76     -66.0757      1.00000
     77     -66.0604      1.00000
     78     -66.0563      1.00000
     79     -66.0362      1.00000
     80     -66.0288      1.00000
     81     -66.0215      1.00000
     82     -66.0122      1.00000
     83     -65.9606      1.00000
     84     -65.8905      1.00000
     85     -65.8629      1.00000
     86     -65.8311      1.00000
     87     -65.3797      1.00000
     88     -65.3325      1.00000
     89     -65.2921      1.00000
     90     -65.2316      1.00000
     91     -65.1928      1.00000
     92     -65.1468      1.00000
     93     -25.6196      1.00000
     94     -25.3035      1.00000
     95     -25.0414      1.00000
     96     -24.9856      1.00000
     97     -24.8897      1.00000
     98     -24.8290      1.00000
     99     -24.6916      1.00000
    100     -24.6504      1.00000
    101     -24.5486      1.00000
    102     -24.3979      1.00000
    103     -24.3542      1.00000
    104     -24.3322      1.00000
    105     -24.1601      1.00000
    106     -23.8730      1.00000
    107     -23.6754      1.00000
    108     -23.3243      1.00000
    109     -23.2457      1.00000
    110     -23.1709      1.00000
    111     -22.9453      1.00000
    112     -22.9063      1.00000
    113     -22.7883      1.00000
    114     -22.7739      1.00000
    115     -22.6694      1.00000
    116     -22.6520      1.00000
    117     -22.6174      1.00000
    118     -22.5879      1.00000
    119     -22.5008      1.00000
    120     -22.4788      1.00000
    121     -22.3648      1.00000
    122     -22.3317      1.00000
    123     -22.3169      1.00000
    124     -22.2816      1.00000
    125     -22.2351      1.00000
    126     -22.2187      1.00000
    127     -22.1706      1.00000
    128     -22.1462      1.00000
    129     -22.1377      1.00000
    130     -22.0635      1.00000
    131     -22.0469      1.00000
    132     -22.0352      1.00000
    133     -22.0321      1.00000
    134     -22.0031      1.00000
    135     -21.9878      1.00000
    136     -21.9704      1.00000
    137     -21.9589      1.00000
    138     -21.9413      1.00000
    139     -21.9209      1.00000
    140     -21.8902      1.00000
    141     -21.8746      1.00000
    142     -21.8527      1.00000
    143     -21.8379      1.00000
    144     -21.8169      1.00000
    145     -21.8091      1.00000
    146     -21.7769      1.00000
    147     -21.7523      1.00000
    148     -21.6931      1.00000
    149     -21.6581      1.00000
    150     -21.6066      1.00000
    151     -21.5559      1.00000
    152     -20.8196      1.00000
    153     -20.5542      1.00000
    154     -20.5426      1.00000
    155     -20.3994      1.00000
    156     -20.1171      1.00000
    157     -20.0832      1.00000
    158     -19.8956      1.00000
    159     -19.8578      1.00000
    160     -19.8204      1.00000
    161     -19.8083      1.00000
    162     -19.7089      1.00000
    163     -19.6563      1.00000
    164     -19.4928      1.00000
    165     -14.0733      1.00000
    166     -13.2959      1.00000
    167     -13.2130      1.00000
    168     -12.9753      1.00000
    169     -12.6844      1.00000
    170     -12.4141      1.00000
    171     -12.2331      1.00000
    172     -12.1708      1.00000
    173     -12.0802      1.00000
    174     -11.8633      1.00000
    175     -11.8063      1.00000
    176     -11.6926      1.00000
    177     -11.6572      1.00000
    178     -11.4280      1.00000
    179     -11.4145      1.00000
    180     -10.8197      1.00000
    181     -10.7650      1.00000
    182     -10.7192      1.00000
    183     -10.5944      1.00000
    184     -10.4520      1.00000
    185     -10.3506      1.00000
    186     -10.2464      1.00000
    187     -10.2028      1.00000
    188     -10.1006      1.00000
    189     -10.0617      1.00000
    190      -9.9578      1.00000
    191      -9.8817      1.00000
    192      -9.7937      1.00000
    193      -9.7619      1.00000
    194      -9.6497      1.00000
    195      -9.6049      1.00000
    196      -9.4649      1.00000
    197      -9.4213      1.00000
    198      -9.3789      1.00000
    199      -9.3199      1.00000
    200      -9.3013      1.00000
    201      -9.2497      1.00000
    202      -9.2113      1.00000
    203      -9.1525      1.00000
    204      -9.0895      1.00000
    205      -9.0306      1.00000
    206      -9.0011      1.00000
    207      -8.9754      1.00000
    208      -8.9262      1.00000
    209      -8.8804      1.00000
    210      -8.8588      1.00000
    211      -8.8327      1.00000
    212      -8.8101      1.00000
    213      -8.7393      1.00000
    214      -8.7113      1.00000
    215      -8.6429      1.00000
    216      -8.6162      1.00000
    217      -8.6017      1.00000
    218      -8.4929      1.00000
    219      -8.4449      1.00000
    220      -8.4091      1.00000
    221      -8.3203      1.00000
    222      -8.2699      1.00000
    223      -8.2302      1.00000
    224      -7.8998      1.00000
    225      -7.6807      1.00000
    226      -7.5366      1.00000
    227      -7.4842      1.00000
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    229      -7.4353      1.00000
    230      -7.3441      1.00000
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    238      -6.8807      1.00000
    239      -6.8656      1.00000
    240      -6.7405      1.00000
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    242      -6.6990      1.00000
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    245      -6.5873      1.00000
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    250      -6.4755      1.00000
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    252      -6.4139      1.00000
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    254      -6.3803      1.00000
    255      -6.3524      1.00000
    256      -6.3390      1.00000
    257      -6.3050      1.00000
    258      -6.2569      1.00000
    259      -6.2213      1.00000
    260      -6.1612      1.00000
    261      -6.1199      1.00000
    262      -6.0947      1.00000
    263      -6.0862      1.00000
    264      -6.0587      1.00000
    265      -6.0071      1.00000
    266      -5.9699      1.00000
    267      -5.9405      1.00000
    268      -5.9178      1.00000
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    270      -5.8938      1.00000
    271      -5.8420      1.00000
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    299      -5.1177      1.00000
    300      -5.1005      1.00000
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    469       7.9038      0.00000
    470       7.9393      0.00000
    471       7.9522      0.00000
    472       8.0008      0.00000
    473       8.0543      0.00000
    474       8.0584      0.00000
    475       8.0715      0.00000
    476       8.0908      0.00000
    477       8.1083      0.00000
    478       8.1405      0.00000
    479       8.1987      0.00000
    480       8.2252      0.00000
    481       8.2716      0.00000
    482       8.2922      0.00000
    483       8.3173      0.00000
    484       8.3502      0.00000
    485       8.3828      0.00000
    486       8.4281      0.00000
    487       8.4364      0.00000
    488       8.4512      0.00000
    489       8.4914      0.00000
    490       8.5497      0.00000
    491       8.5823      0.00000
    492       8.6030      0.00000
    493       8.6280      0.00000
    494       8.6477      0.00000
    495       8.6721      0.00000
    496       8.6970      0.00000
    497       8.7106      0.00000
    498       8.7569      0.00000
    499       8.7902      0.00000
    500       8.8016      0.00000
    501       8.8381      0.00000
    502       8.8496      0.00000
    503       8.9150      0.00000
    504       8.9431      0.00000
    505       8.9678      0.00000
    506       9.0189      0.00000
    507       9.0327      0.00000
    508       9.0641      0.00000
    509       9.0832      0.00000
    510       9.1326      0.00000
    511       9.1601      0.00000
    512       9.2024      0.00000
    513       9.2273      0.00000
    514       9.2543      0.00000
    515       9.2843      0.00000
    516       9.3416      0.00000
    517       9.3625      0.00000
    518       9.4067      0.00000
    519       9.4144      0.00000
    520       9.4508      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
-79.860  16.269 -16.429  -0.077   0.099  -0.123  -0.067   0.088
 16.269   3.732  -6.556   0.012  -0.015   0.018   0.009  -0.014
-16.429  -6.556  15.568  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.947  -0.022  -0.024 -64.458  -0.023
  0.099  -0.015   0.026  -0.022 -73.988   0.007  -0.023 -64.502
 -0.123   0.018  -0.025  -0.024   0.007 -73.917  -0.010   0.002
 -0.067   0.009  -0.004 -64.458  -0.023  -0.010 -56.239  -0.024
  0.088  -0.014   0.009  -0.023 -64.502   0.002  -0.024 -56.284
 -0.108   0.016  -0.010  -0.010   0.002 -64.434   0.000  -0.002
 -0.040   0.004  -0.018   8.095   0.033  -0.108   4.593   0.039
  0.061  -0.010  -0.024   0.033   8.165   0.046   0.039   4.675
 -0.069   0.012   0.007  -0.108   0.046   8.123  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.068  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 pseudopotential strength for first ion, spin component:           2
-79.860  16.269 -16.429  -0.077   0.099  -0.123  -0.067   0.088
 16.269   3.732  -6.556   0.012  -0.015   0.018   0.009  -0.014
-16.429  -6.556  15.568  -0.006   0.026  -0.025  -0.004   0.009
 -0.077   0.012  -0.006 -73.948  -0.022  -0.024 -64.458  -0.023
  0.099  -0.015   0.026  -0.022 -73.988   0.007  -0.023 -64.502
 -0.123   0.018  -0.025  -0.024   0.007 -73.917  -0.010   0.002
 -0.067   0.009  -0.004 -64.458  -0.023  -0.010 -56.239  -0.024
  0.088  -0.014   0.009  -0.023 -64.502   0.002  -0.024 -56.284
 -0.108   0.016  -0.010  -0.010   0.002 -64.434   0.000  -0.002
 -0.040   0.004  -0.018   8.095   0.033  -0.108   4.593   0.039
  0.061  -0.010  -0.024   0.033   8.165   0.046   0.039   4.675
 -0.069   0.012   0.007  -0.108   0.046   8.123  -0.118   0.050
 -0.013   0.052  -0.039  -0.092  -0.001  -0.062  -0.079  -0.001
 -0.028  -0.017   0.015   0.075  -0.075  -0.001   0.064  -0.068
 -0.039  -0.018   0.014   0.031   0.091   0.054   0.026   0.079
  0.003  -0.022   0.017  -0.001  -0.101   0.079  -0.001  -0.089
  0.015  -0.006   0.003   0.066   0.002  -0.103   0.058   0.002
  0.116  -0.023  -0.184   0.075   0.000   0.050   0.066   0.001
 -0.019   0.007   0.076  -0.059   0.045   0.000  -0.054   0.040
 -0.012   0.006   0.080  -0.031  -0.065  -0.042  -0.026  -0.061
 -0.048   0.010   0.081   0.000   0.070  -0.056   0.001   0.063
 -0.023   0.003   0.018  -0.048   0.001   0.068  -0.042   0.001
 -0.195  -0.074   0.076  -0.048  -0.000  -0.024  -0.042   0.001
  0.059   0.030  -0.036   0.041  -0.005  -0.000   0.035   0.000
  0.057   0.035  -0.038   0.022   0.039   0.026   0.021   0.031
  0.083   0.032  -0.035  -0.000  -0.033   0.033   0.001  -0.025
  0.026   0.007  -0.004   0.019  -0.004  -0.030   0.014  -0.004
  0.002   0.001  -0.003   0.006  -0.003   0.033   0.005  -0.002
 -0.000  -0.001  -0.001  -0.018   0.024  -0.019  -0.013   0.016
 -0.008  -0.002   0.017  -0.019  -0.012  -0.011  -0.014  -0.009
  0.001   0.001  -0.002   0.015  -0.020   0.013   0.011  -0.015
 -0.003  -0.001   0.006  -0.011  -0.010  -0.018  -0.008  -0.007
  0.003   0.001  -0.006   0.012  -0.002  -0.009   0.009  -0.001
 -0.006  -0.002   0.013  -0.036   0.004  -0.009  -0.025   0.003
 -0.004  -0.005  -0.005  -0.023   0.008  -0.030  -0.019   0.007
  0.001   0.003   0.007   0.028  -0.019   0.038   0.030  -0.028
  0.015   0.011  -0.001   0.033   0.016   0.014   0.035   0.020
 -0.003  -0.004  -0.005  -0.030   0.037  -0.019  -0.030   0.039
  0.006   0.004  -0.002   0.014   0.003   0.036   0.016   0.009
 -0.005  -0.004   0.001  -0.019  -0.003   0.004  -0.021  -0.001
  0.011   0.009   0.002   0.037  -0.010   0.015   0.047  -0.009
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.000   0.005  -0.001   0.001  -0.002   0.001  -0.001   0.002  -0.000  -0.000   0.000  -0.002   0.001   0.001   0.001
  0.000   1.084   0.002   0.101  -0.296   0.270  -0.105   0.320  -0.289   0.003  -0.008   0.007  -0.416   0.176   0.198   0.175
  0.005   0.002   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002  -0.001  -0.001  -0.001
 -0.001   0.101  -0.000   3.300  -0.449   0.894  -1.407   0.482  -0.958   0.036  -0.012   0.022   0.047  -0.028  -0.061  -0.002
  0.001  -0.296  -0.001  -0.449   2.543  -0.430   0.482  -0.597   0.462  -0.011   0.017  -0.011  -0.069  -0.142   0.073  -0.063
 -0.002   0.270   0.001   0.894  -0.430   3.177  -0.958   0.462  -1.276   0.022  -0.011   0.033   0.065  -0.036  -0.034   0.013
  0.001  -0.105   0.000  -1.407   0.482  -0.958   1.525  -0.517   1.025  -0.037   0.013  -0.024  -0.051   0.030   0.066   0.001
 -0.001   0.320   0.001   0.482  -0.597   0.462  -0.517   0.660  -0.496   0.013  -0.017   0.012   0.075   0.155  -0.079   0.069
  0.002  -0.289  -0.001  -0.958   0.462  -1.276   1.025  -0.496   1.385  -0.024   0.012  -0.034  -0.070   0.039   0.036  -0.015
 -0.000   0.003  -0.000   0.036  -0.011   0.022  -0.037   0.013  -0.024   0.001  -0.000   0.001   0.001  -0.000  -0.002   0.000
 -0.000  -0.008  -0.000  -0.012   0.017  -0.011   0.013  -0.017   0.012  -0.000   0.000  -0.000  -0.002  -0.005   0.003  -0.003
  0.000   0.007   0.000   0.022  -0.011   0.033  -0.024   0.012  -0.034   0.001  -0.000   0.001   0.001  -0.001  -0.001   0.001
 -0.002  -0.416   0.002   0.047  -0.069   0.065  -0.051   0.075  -0.070   0.001  -0.002   0.001   1.875   0.068   0.075   0.056
  0.001   0.176  -0.001  -0.028  -0.142  -0.036   0.030   0.155   0.039  -0.000  -0.005  -0.001   0.068   1.970  -0.040  -0.023
  0.001   0.198  -0.001  -0.061   0.073  -0.034   0.066  -0.079   0.036  -0.002   0.003  -0.001   0.075  -0.040   1.970  -0.030
  0.001   0.175  -0.001  -0.002  -0.063   0.013   0.001   0.069  -0.015   0.000  -0.003   0.001   0.056  -0.023  -0.030   1.991
  0.000   0.037  -0.000   0.046   0.036  -0.125  -0.050  -0.040   0.137   0.002   0.001  -0.005   0.012   0.002  -0.004  -0.006
 -0.001   0.108   0.001   0.010  -0.019   0.017  -0.012   0.021  -0.019   0.000  -0.000   0.000   0.010  -0.017  -0.014  -0.014
  0.000  -0.045  -0.000  -0.031   0.027  -0.022   0.035  -0.029   0.024  -0.001   0.001  -0.000  -0.018  -0.006   0.012   0.003
  0.000  -0.040  -0.000   0.014  -0.016  -0.001  -0.015   0.018   0.002   0.000  -0.001  -0.000  -0.015   0.012  -0.008   0.009
  0.001  -0.054  -0.000  -0.029   0.038  -0.046   0.032  -0.042   0.051  -0.001   0.001  -0.001  -0.014   0.003   0.009  -0.013
  0.000  -0.009  -0.000   0.019  -0.008   0.041  -0.021   0.009  -0.045   0.000  -0.000   0.001  -0.002  -0.004   0.000   0.003
 -0.000   0.014   0.000   0.001  -0.003   0.002  -0.002   0.003  -0.003   0.000  -0.000   0.000   0.004  -0.002  -0.002  -0.002
  0.000  -0.006  -0.000  -0.004   0.003  -0.003   0.005  -0.004   0.004  -0.000   0.000  -0.000  -0.002   0.002   0.001   0.001
  0.000  -0.006  -0.000   0.002  -0.002  -0.000  -0.002   0.002   0.000   0.000  -0.000  -0.000  -0.002   0.001   0.002   0.001
  0.000  -0.007  -0.000  -0.004   0.005  -0.006   0.004  -0.006   0.007  -0.000   0.000  -0.000  -0.002   0.001   0.001   0.001
  0.000  -0.001  -0.000   0.003  -0.001   0.005  -0.003   0.001  -0.006   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.001  -0.018  -0.000  -0.031   0.018  -0.067   0.034  -0.019   0.059  -0.001   0.000  -0.001  -0.004   0.004   0.004   0.003
  0.000   0.024   0.000   0.055  -0.048   0.053  -0.054   0.042  -0.052   0.001  -0.001   0.001   0.012  -0.003  -0.006   0.004
  0.002  -0.001  -0.000   0.033   0.006   0.027  -0.030  -0.003  -0.025   0.001   0.000   0.001  -0.003   0.004   0.011   0.000
 -0.000  -0.015  -0.000  -0.038   0.028  -0.039   0.038  -0.025   0.038  -0.001   0.001  -0.001  -0.007  -0.002   0.005   0.001
  0.000  -0.003  -0.000   0.024   0.011   0.026  -0.022  -0.007  -0.023   0.001   0.000   0.001  -0.000  -0.001   0.004   0.000
 -0.000   0.003   0.000  -0.013   0.001   0.014   0.010  -0.000  -0.011  -0.000   0.000   0.000   0.002  -0.011  -0.001   0.002
  0.001   0.004  -0.000   0.082  -0.020   0.045  -0.074   0.021  -0.046   0.002  -0.001   0.001  -0.005  -0.001  -0.002  -0.002
 -0.000  -0.001  -0.000  -0.002   0.001  -0.008   0.002  -0.001   0.003  -0.000   0.000  -0.000  -0.002   0.000   0.000   0.000
  0.000   0.001   0.000   0.005  -0.006   0.004  -0.004   0.002  -0.003   0.000  -0.000   0.000   0.002  -0.002  -0.000  -0.001
  0.000  -0.000  -0.000   0.003   0.001   0.003  -0.002   0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.000   0.000
 -0.000  -0.001  -0.000  -0.003   0.003  -0.003   0.002  -0.001   0.002  -0.000   0.000  -0.000  -0.000   0.001   0.002   0.001
  0.000  -0.000  -0.000   0.003   0.002   0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.002
 -0.000   0.000   0.000  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.009  -0.001   0.004  -0.004   0.001  -0.003   0.000  -0.000   0.000   0.001  -0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   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      0.2585: real time      0.2591
    STRESS:  cpu time      2.9867: real time      2.9952
    FORCOR:  cpu time      0.4880: real time      0.4891
    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   963.88597   963.88597   963.88597
  Ewald   -2271.49234  1521.80212 -2499.02691  2400.13396 -2562.09583  1568.58933
  Hartree 20945.91547 24325.16085 20948.06575  2096.38597 -2405.57693  1607.97380
  E(xc)   -4579.92498 -4580.10130 -4578.94639     0.25253    -0.14038     0.22284
  Local  -34023.46709-41192.32806-33828.19728 -4479.85307  4967.78988 -3188.90746
  n-local   434.02800   438.40338   423.03368    -5.51589    10.28514     3.32569
  augment  3757.62251  3756.71886  3762.08953    -3.54990     0.49488     2.86275
  Kinetic 14774.22627 14768.31034 14809.47599    -7.85084   -10.56400     5.74921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.79382     1.85216     0.38035     0.00276     0.19275    -0.18383
  in kB       0.53555     1.24958     0.25660     0.00186     0.13004    -0.12402
  external pressure =        0.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2374.80
      direct lattice vectors                 reciprocal lattice vectors
    13.746153248  0.007710661  0.056260942     0.072726134  0.042261790 -0.000541160
    -6.871437568 11.825087049  0.030047535    -0.000045535  0.084540685 -0.000461013
     0.062378431  0.079680140 14.605604335    -0.000280048 -0.000336715  0.068469902

  length of vectors
    13.746270544 13.676631195 14.605954881     0.084115648  0.084541955  0.068471303


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.351E+03 0.968E+03 0.873E+03   0.342E+03 -.976E+03 -.866E+03   0.904E+01 0.785E+01 -.675E+01
   -.185E+03 0.162E+03 -.140E+03   0.188E+03 -.156E+03 0.141E+03   -.346E+01 -.609E+01 -.107E+01
   -.248E+03 0.188E+03 -.140E+03   0.253E+03 -.180E+03 0.141E+03   -.521E+01 -.840E+01 -.192E+01
   0.227E+03 -.175E+03 0.169E+03   -.233E+03 0.167E+03 -.172E+03   0.541E+01 0.809E+01 0.337E+01
   0.392E+03 0.888E+02 -.730E+02   -.392E+03 -.974E+02 0.611E+02   -.203E-01 0.861E+01 0.118E+02
   0.247E+03 -.143E+03 0.240E+03   -.250E+03 0.136E+03 -.239E+03   0.339E+01 0.744E+01 -.161E+01
   0.365E+03 -.120E+03 0.811E+02   -.367E+03 0.115E+03 -.794E+02   0.192E+01 0.482E+01 -.166E+01
   -.221E+03 0.928E+02 -.132E+03   0.224E+03 -.874E+02 0.130E+03   -.326E+01 -.541E+01 0.235E+01
   -.246E+03 0.170E+03 -.235E+03   0.248E+03 -.163E+03 0.234E+03   -.238E+01 -.781E+01 0.109E+01
   -.221E+03 -.158E+03 0.167E+03   0.222E+03 0.159E+03 -.165E+03   -.863E+00 -.116E+01 -.218E+01
   0.246E+03 -.411E+02 0.149E+03   -.246E+03 0.407E+02 -.149E+03   0.554E+00 0.363E+00 -.687E+00
   0.589E+02 -.412E+01 0.293E+03   -.645E+02 0.119E+01 -.296E+03   0.561E+01 0.296E+01 0.306E+01
   -.425E+03 -.263E+03 -.391E+03   0.424E+03 0.263E+03 0.393E+03   0.166E+01 -.334E+00 -.202E+01
   0.890E+02 -.199E+03 -.175E+03   -.848E+02 0.202E+03 0.179E+03   -.417E+01 -.305E+01 -.363E+01
   0.208E+03 0.108E+03 -.156E+03   -.208E+03 -.107E+03 0.156E+03   -.860E+00 -.492E+00 -.622E+00
   -.987E+02 0.282E+03 0.178E+03   0.922E+02 -.280E+03 -.182E+03   0.650E+01 -.199E+01 0.422E+01
   -.232E+03 -.168E+03 0.304E+03   0.236E+03 0.165E+03 -.297E+03   -.349E+01 0.335E+01 -.754E+01
   -.300E+03 -.925E+02 0.192E+03   0.302E+03 0.925E+02 -.184E+03   -.134E+01 0.274E-01 -.757E+01
   0.291E+02 0.360E+03 0.167E+03   -.301E+02 -.351E+03 -.168E+03   0.101E+01 -.875E+01 0.114E+01
   0.458E+01 -.309E+03 -.176E+03   -.254E+01 0.302E+03 0.178E+03   -.204E+01 0.669E+01 -.206E+01
   0.161E+03 0.142E+03 -.191E+03   -.161E+03 -.141E+03 0.182E+03   0.469E+00 -.101E+01 0.927E+01
   0.178E+03 -.291E+03 -.190E+03   -.172E+03 0.289E+03 0.193E+03   -.652E+01 0.199E+01 -.303E+01
   0.205E+03 0.127E+03 -.225E+03   -.209E+03 -.124E+03 0.217E+03   0.374E+01 -.344E+01 0.812E+01
   -.270E+02 -.993E+02 -.957E+02   0.271E+02 0.998E+02 0.960E+02   -.133E+00 -.467E+00 -.341E+00
   -.250E+02 -.136E+03 -.957E+02   0.257E+02 0.134E+03 0.100E+03   -.815E+00 0.146E+01 -.473E+01
   0.122E+03 0.392E+02 -.760E+02   -.125E+03 -.399E+02 0.737E+02   0.355E+01 0.757E+00 0.249E+01
   0.136E+03 0.203E+02 -.779E+02   -.138E+03 -.184E+02 0.739E+02   0.269E+01 -.210E+01 0.432E+01
   0.182E+03 -.901E+02 -.178E+03   -.182E+03 0.917E+02 0.176E+03   -.127E+00 -.181E+01 0.119E+01
   0.172E+02 -.163E+03 0.762E+02   -.171E+02 0.163E+03 -.811E+02   -.119E+00 -.650E-01 0.473E+01
   -.106E+03 0.592E+02 -.944E+02   0.106E+03 -.578E+02 0.941E+02   0.328E+00 -.143E+01 0.241E+00
   0.743E+01 0.132E+03 0.111E+03   -.844E+01 -.131E+03 -.115E+03   0.900E+00 -.581E+00 0.466E+01
   -.140E+03 -.204E+02 0.770E+02   0.142E+03 0.185E+02 -.734E+02   -.262E+01 0.221E+01 -.380E+01
   0.855E+01 0.143E+03 0.101E+03   -.889E+01 -.142E+03 -.105E+03   0.325E+00 -.177E+01 0.468E+01
   -.507E+02 -.846E+01 0.179E+03   0.504E+02 0.835E+01 -.181E+03   0.223E+00 0.147E+00 0.245E+01
   -.155E+03 -.622E+02 -.407E+02   0.157E+03 0.617E+02 0.431E+02   -.264E+01 0.481E+00 -.247E+01
   0.104E+03 -.901E+02 0.770E+02   -.103E+03 0.897E+02 -.777E+02   -.766E+00 0.493E+00 0.639E+00
   -.948E+02 0.810E+01 0.735E+02   0.932E+02 -.992E+01 -.708E+02   0.162E+01 0.192E+01 -.297E+01
   -.155E+03 0.380E+01 -.240E+03   0.158E+03 -.282E+02 0.254E+03   -.302E+01 0.245E+02 -.145E+02
   -.164E+03 -.960E+01 -.300E+03   0.165E+03 -.171E+02 0.321E+03   -.858E+00 0.267E+02 -.214E+02
   0.170E+03 -.135E+03 -.308E+03   -.162E+03 0.146E+03 0.334E+03   -.798E+01 -.115E+02 -.258E+02
   -.258E+03 -.150E+02 0.276E+03   0.278E+03 0.156E+02 -.286E+03   -.201E+02 -.615E+00 0.970E+01
   0.135E+03 -.117E+02 0.270E+03   -.139E+03 0.391E+02 -.284E+03   0.383E+01 -.274E+02 0.137E+02
   0.160E+03 -.146E+03 -.261E+03   -.150E+03 0.161E+03 0.281E+03   -.108E+02 -.154E+02 -.202E+02
   -.843E+02 -.201E+03 0.269E+03   0.111E+03 0.193E+03 -.285E+03   -.273E+02 0.795E+01 0.155E+02
   0.720E+02 -.342E+03 -.373E+03   -.530E+02 0.365E+03 0.388E+03   -.191E+02 -.228E+02 -.155E+02
   0.729E+02 -.487E+02 0.158E+03   -.711E+02 0.740E+02 -.159E+03   -.185E+01 -.254E+02 0.796E+00
   0.107E+03 0.390E+02 0.240E+03   -.108E+03 -.979E+01 -.254E+03   0.954E+00 -.293E+02 0.139E+02
   -.160E+03 -.542E+02 -.216E+03   0.166E+03 0.294E+02 0.233E+03   -.603E+01 0.248E+02 -.169E+02
   -.191E+03 0.336E+02 0.102E+03   0.211E+03 -.301E+02 -.103E+03   -.200E+02 -.347E+01 0.116E+01
   0.215E+03 -.242E+02 -.158E+03   -.232E+03 0.222E+02 0.161E+03   0.177E+02 0.204E+01 -.300E+01
   -.173E+03 0.145E+03 0.262E+03   0.163E+03 -.160E+03 -.283E+03   0.999E+01 0.148E+02 0.206E+02
   0.298E+03 0.291E+02 -.311E+03   -.320E+03 -.310E+02 0.322E+03   0.221E+02 0.190E+01 -.113E+02
   -.450E+02 0.194E+03 0.280E+03   0.239E+02 -.209E+03 -.302E+03   0.212E+02 0.149E+02 0.215E+02
   0.992E+02 0.125E+03 -.171E+03   -.129E+03 -.117E+03 0.175E+03   0.303E+02 -.789E+01 -.354E+01
   -.589E+02 0.838E+01 -.301E+03   0.392E+02 -.148E+02 0.323E+03   0.197E+02 0.646E+01 -.220E+02
   -.224E+03 -.252E+03 0.474E+02   0.217E+03 0.281E+03 -.392E+02   0.722E+01 -.293E+02 -.825E+01
   -.153E+03 -.317E+03 0.105E+03   0.143E+03 0.350E+03 -.104E+03   0.932E+01 -.333E+02 -.100E+01
   0.375E+03 -.433E+02 0.157E+02   -.403E+03 0.283E+02 -.322E+01   0.281E+02 0.150E+02 -.125E+02
   -.228E+03 0.324E+03 -.147E+03   0.240E+03 -.337E+03 0.158E+03   -.124E+02 0.133E+02 -.113E+02
   -.160E+03 -.297E+03 0.194E+03   0.151E+03 0.327E+03 -.192E+03   0.916E+01 -.304E+02 -.215E+01
   0.375E+03 -.223E+03 -.114E+02   -.401E+03 0.224E+03 0.286E+02   0.259E+02 -.580E+00 -.173E+02
   -.147E+03 0.243E+03 -.728E+02   0.158E+03 -.256E+03 0.845E+02   -.113E+02 0.131E+02 -.118E+02
   0.438E+03 -.239E+03 -.282E+03   -.459E+03 0.229E+03 0.308E+03   0.212E+02 0.955E+01 -.256E+02
   -.394E+02 0.301E+03 -.312E+02   0.572E+02 -.308E+03 0.518E+02   -.179E+02 0.727E+01 -.207E+02
   0.301E+03 -.304E+03 0.658E+02   -.318E+03 0.316E+03 -.717E+02   0.171E+02 -.119E+02 0.594E+01
   -.375E+03 0.208E+03 -.175E+02   0.406E+03 -.205E+03 0.696E+01   -.308E+02 -.279E+01 0.106E+02
   0.213E+03 -.214E+03 0.132E+03   -.219E+03 0.224E+03 -.143E+03   0.679E+01 -.917E+01 0.119E+02
   0.120E+03 -.309E+03 -.473E+02   -.147E+03 0.318E+03 0.371E+02   0.267E+02 -.868E+01 0.103E+02
   -.440E+03 -.282E+02 -.193E+03   0.459E+03 0.430E+02 0.180E+03   -.191E+02 -.148E+02 0.124E+02
   -.389E+03 0.212E+03 -.228E+01   0.416E+03 -.211E+03 -.129E+02   -.270E+02 -.122E+01 0.153E+02
   0.119E+03 0.316E+03 -.111E+03   -.105E+03 -.347E+03 0.112E+03   -.137E+02 0.314E+02 -.404E+00
   0.125E+03 0.228E+03 0.663E+02   -.118E+03 -.258E+03 -.789E+02   -.667E+01 0.297E+02 0.126E+02
   0.194E+03 0.296E+03 -.311E+02   -.188E+03 -.327E+03 0.222E+02   -.589E+01 0.312E+02 0.893E+01
   0.634E+02 -.150E+03 -.345E+03   -.417E+02 0.157E+03 0.368E+03   -.217E+02 -.648E+01 -.237E+02
   0.436E+02 -.244E+03 -.309E+03   -.195E+02 0.257E+03 0.329E+03   -.242E+02 -.136E+02 -.195E+02
   0.507E+02 0.110E+03 -.297E+03   -.614E+02 -.905E+02 0.317E+03   0.108E+02 -.199E+02 -.203E+02
   -.621E+02 0.260E+03 0.334E+03   0.385E+02 -.274E+03 -.358E+03   0.238E+02 0.145E+02 0.237E+02
   -.118E+03 -.101E+03 0.278E+03   0.133E+03 0.783E+02 -.292E+03   -.145E+02 0.223E+02 0.138E+02
   0.110E+03 0.954E+02 -.270E+03   -.124E+03 -.726E+02 0.284E+03   0.145E+02 -.228E+02 -.143E+02
   -.593E+02 -.851E+01 0.465E+03   0.364E+02 0.713E+01 -.489E+03   0.231E+02 0.140E+01 0.244E+02
   0.191E+03 0.112E+03 -.357E+03   -.214E+03 -.101E+03 0.381E+03   0.232E+02 -.110E+02 -.239E+02
   -.839E+02 -.104E+03 0.272E+03   0.996E+02 0.871E+02 -.287E+03   -.158E+02 0.168E+02 0.156E+02
   -.167E+03 -.573E+02 0.258E+03   0.177E+03 0.388E+02 -.284E+03   -.101E+02 0.185E+02 0.263E+02
   0.126E+03 -.293E+03 -.198E+03   -.104E+03 0.309E+03 0.212E+03   -.226E+02 -.168E+02 -.143E+02
   -.519E+02 0.264E+03 0.318E+03   0.283E+02 -.276E+03 -.339E+03   0.236E+02 0.120E+02 0.204E+02
   0.224E+03 -.932E+02 0.438E+03   -.236E+03 0.910E+02 -.463E+03   0.125E+02 0.216E+01 0.247E+02
   -.168E+03 0.744E+02 -.339E+03   0.178E+03 -.725E+02 0.359E+03   -.994E+01 -.180E+01 -.197E+02
   0.332E+03 -.207E+03 -.567E+02   -.347E+03 0.218E+03 0.675E+02   0.145E+02 -.116E+02 -.108E+02
   0.228E+03 -.484E+02 0.280E+03   -.229E+03 0.724E+02 -.299E+03   0.102E+01 -.242E+02 0.189E+02
   -.285E+03 0.832E+01 -.254E+03   0.287E+03 -.318E+02 0.264E+03   -.210E+01 0.235E+02 -.101E+02
   -.251E+03 0.112E+03 -.372E+03   0.266E+03 -.110E+03 0.392E+03   -.140E+02 -.135E+01 -.206E+02
   0.103E+03 -.233E+03 -.958E+02   -.107E+03 0.246E+03 0.757E+02   0.323E+01 -.130E+02 0.203E+02
   0.130E+03 -.257E+03 -.185E+03   -.137E+03 0.266E+03 0.177E+03   0.710E+01 -.954E+01 0.847E+01
   0.126E+03 0.253E+03 -.466E+02   -.127E+03 -.267E+03 0.199E+02   0.737E+00 0.134E+02 0.267E+02
   -.467E+03 0.462E+02 0.133E+03   0.489E+03 -.514E+02 -.141E+03   -.219E+02 0.524E+01 0.761E+01
   0.179E+03 0.345E+03 -.222E+02   -.185E+03 -.371E+03 -.195E+01   0.556E+01 0.258E+02 0.242E+02
   0.287E+03 0.943E+01 -.658E+02   -.294E+03 -.193E+02 0.430E+02   0.681E+01 0.998E+01 0.231E+02
   -.416E+03 -.209E+02 -.696E+02   0.445E+03 0.240E+02 0.523E+02   -.291E+02 -.308E+01 0.175E+02
   -.409E+03 0.201E+02 0.939E+02   0.424E+03 -.206E+02 -.101E+03   -.156E+02 0.442E+00 0.733E+01
   0.225E+03 0.571E+03 0.404E+03   -.231E+03 -.597E+03 -.431E+03   0.648E+01 0.265E+02 0.274E+02
   0.356E+03 -.665E+02 -.752E+02   -.369E+03 0.727E+02 0.821E+02   0.133E+02 -.622E+01 -.689E+01
   -.835E+02 0.296E+03 0.214E+03   0.826E+02 -.311E+03 -.206E+03   0.928E+00 0.156E+02 -.802E+01
   0.502E+03 -.530E+02 -.103E+03   -.527E+03 0.562E+02 0.110E+03   0.245E+02 -.315E+01 -.635E+01
   0.325E+03 -.139E+02 0.618E+02   -.342E+03 0.114E+02 -.415E+02   0.169E+02 0.255E+01 -.203E+02
   -.371E+03 -.302E+02 0.144E+03   0.379E+03 0.189E+02 -.126E+03   -.821E+01 0.113E+02 -.185E+02
   -.138E+03 0.316E+03 0.194E+03   0.144E+03 -.334E+03 -.187E+03   -.616E+01 0.181E+02 -.706E+01
   -.174E+03 -.329E+03 0.295E+02   0.179E+03 0.354E+03 -.565E+01   -.499E+01 -.248E+02 -.239E+02
   -.904E+02 -.258E+03 0.286E+02   0.922E+02 0.279E+03 -.507E+01   -.177E+01 -.210E+02 -.236E+02
   -.227E+03 -.286E+03 0.411E+02   0.247E+03 0.300E+03 -.168E+02   -.197E+02 -.138E+02 -.244E+02
 -----------------------------------------------------------------------------------------------
   -.135E+02 -.801E+01 0.531E+02   -.250E-11 0.193E-11 -.476E-12   0.137E+02 0.844E+01 -.530E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20489      7.04446      0.25212         0.017990     -0.009102      0.030721
      1.53345      5.23762     11.36131        -0.054971     -0.047882      0.007246
      8.43412      1.25371      6.43843        -0.041690     -0.077071     -0.014511
     -1.53464     10.62828      8.23073         0.031997      0.063867      0.010343
      5.57479      6.36580      2.38186         0.098147      0.025716     -0.182137
     -3.03333      8.01035      8.13660        -0.023481      0.017282     -0.006833
      3.75654      4.09977      3.43089        -0.002203     -0.073601      0.031082
      3.17696      7.85486     11.31379         0.021381      0.015956      0.041887
      9.90364      3.94011      6.61357         0.008347     -0.029852     -0.023737
      3.23094      0.10470     13.11028         0.008030      0.014046     -0.007306
     12.20520      2.80469     13.10652         0.007713      0.026644     -0.016539
      5.31259      9.28817     13.09419         0.048442      0.019430      0.016093
      8.36635      9.19348      1.67336         0.000474     -0.023462     -0.029365
      1.55948      2.76140      1.52991         0.023480      0.027703      0.002693
     10.61320      0.02633      1.63800         0.005681     -0.007893     -0.024742
     -1.53077      5.28212      8.17845         0.006086      0.000963      0.009819
      3.12238      7.83595      8.23785         0.023488      0.029716      0.017456
      9.94054      3.93872      3.41521         0.018339      0.002250      0.054349
      5.26250      1.34782      3.46505         0.019836      0.007143      0.009584
      1.60414     10.62103     11.29049         0.001291     -0.020429      0.006977
     -3.00817      8.06016     11.33216        -0.023296      0.014467     -0.019257
      8.45008      6.61613      6.54103        -0.013767     -0.001592     -0.001850
      3.73743      4.06103      6.46211        -0.009283     -0.024900      0.000158
     -1.51902      2.71005      1.64374        -0.004698      0.061288     -0.033706
     -1.48298     10.72486     11.38337        -0.039693      0.086864     -0.002298
     -1.48459      5.33745     11.41592         0.030280      0.008706      0.068286
      5.36909      1.30315      6.53988         0.098643     -0.114349      0.080218
      5.33721      9.26982      1.72212         0.043243     -0.161269     -0.191091
      5.30327      6.74260      6.37634         0.076994      0.014138     -0.018621
      3.14855      0.05239      1.50851         0.045216      0.051065     -0.065983
      1.51413      5.14662      8.23075        -0.155368     -0.082497      0.046307
      1.53171     10.61528      8.18848        -0.148045      0.220798     -0.004887
      8.33514      1.22737      3.31831        -0.028966      0.008155      0.053739
      8.42023      9.18109     13.10961        -0.042933      0.022782     -0.088844
      8.41906      6.59183      3.43061         0.018205     -0.085426      0.041963
     10.64566      0.13317     13.05889         0.020495     -0.003117     -0.040454
      1.51588      2.75196     12.97742        -0.097680      0.009561     -0.104917
     11.74929      1.28687      1.99133         0.007951     -0.012333      0.006203
     -1.93542      9.35780     11.84493        -0.016284     -0.033261      0.023240
      0.01067      5.49324     11.89131        -0.033655      0.009081      0.006611
     -1.86944      6.93562      7.89069         0.022631      0.008900     -0.025460
      1.94104      6.57542      7.93724         0.026293      0.061029     -0.028596
      6.87524      1.54021      6.86935        -0.081443      0.007860     -0.002418
      4.85924     10.93898     12.74986        -0.026452      0.065226     -0.010419
      6.76072      9.74456      2.04458        -0.014517     -0.015218      0.006399
     -4.74465     10.57990     13.07296        -0.002685     -0.029001      0.004791
      8.79437      2.63857      3.04626         0.000318      0.006532     -0.017667
      4.92449      5.31476      6.80622        -0.007255     -0.014200      0.019138
      4.95038      3.00731      3.43294        -0.024053      0.046561      0.004580
      2.02036      8.98204     11.37052         0.005631     -0.017732     -0.003611
      0.03306     10.37540      7.83153         0.099748     -0.016270     -0.000716
      8.69316      4.95585      6.89706        -0.032194     -0.013451      0.016104
      0.09085      2.45041     12.52457         0.071170      0.013748      0.020470
      1.99025      1.04318      1.58054         0.002720     -0.028424      0.005448
      6.87561      6.37794      3.43705         0.009037      0.013719      0.015227
     11.34616      3.72664      2.41347         0.028982     -0.022359     -0.011461
     -2.37205     11.81146     11.96352         0.043821     -0.030224     -0.037860
     -2.09567      4.19910     12.20922        -0.029315      0.002366      0.000570
     11.15974      4.14573      7.56575         0.006984      0.003841      0.017272
      4.36830      7.77934      7.01248        -0.037348      0.028694      0.013732
      4.88865      0.24336      7.56733        -0.003924      0.065176     -0.043986
      4.35414      8.12437     12.35179        -0.083676     -0.061137     -0.079253
      5.03338      7.95833      2.47733        -0.002651      0.069393     -0.023742
      4.19694      0.32308      2.56875        -0.027440     -0.017244     -0.012794
     -4.37191      7.75609      7.32921         0.004301     -0.000858      0.002529
      2.09097      3.88270     12.07410         0.005083     -0.052850      0.030659
      2.65394      3.76232      2.32394         0.000015     -0.003059      0.001279
      2.51476     11.69896     12.28118         0.010641      0.010707      0.004634
      8.79095      7.79235      2.56328         0.016857      0.072977     -0.043127
      2.02892     11.67995      7.18168        -0.003908     -0.073055      0.043689
      2.50610      4.13384      7.69588         0.011399     -0.022162     -0.001396
     -4.47371      8.20163     12.27501         0.005350      0.001080     -0.010830
      9.18145      0.20202      2.59901         0.007796     -0.028053     -0.007744
     -0.08132      2.85774      2.11421        -0.034202     -0.005583      0.003729
     -0.04571     10.96966     11.75620        -0.001682      0.002540      0.007823
     -2.18843      6.61287     11.81290         0.009258      0.012377      0.014334
      0.12626      4.88383      7.70904         0.090170      0.014659      0.018826
      2.28577      9.35624      7.92775         0.093969     -0.177745     -0.028764
      4.60559      2.55780      6.80697        -0.044517      0.078431      0.016870
      6.99901      9.18824     12.59223         0.060283      0.009510      0.009152
      4.35513     10.31230      2.20862        -0.048155      0.054395      0.019714
      2.38784      1.54898     12.70911        -0.012678     -0.017799     -0.005818
      9.10445      5.36853      2.84680        -0.034126      0.039682     -0.005098
      6.74498      7.06058      6.73007        -0.052772     -0.008248     -0.015580
      6.89122      1.01271      2.93849         0.002957     -0.016001     -0.010651
     -2.42804      9.48904      7.64314        -0.066804     -0.076945     -0.039672
      2.46579      6.43554     11.75546         0.065416      0.084603      0.016432
      4.41571      5.56111      3.11323        -0.043724     -0.018324      0.034210
     11.14708      1.51888     12.68565        -0.027999     -0.036280     -0.005723
     -4.25258     10.46203      1.76598        -0.010393     -0.038770      0.002167
      9.34473      2.40781      6.95051         0.063773      0.078364      0.032500
     -1.60784      2.97917      0.14109        -0.002025      0.001374      0.083913
     -1.62289     10.84057      9.83187        -0.004658     -0.006938      0.053330
     -1.49447      5.04836      9.94563        -0.008166      0.007767     -0.099184
      3.72987      7.70437      9.81404        -0.009428     -0.005466     -0.026442
      5.22687      0.74549      5.14682        -0.011760     -0.015364     -0.032163
      5.19141      9.04043      0.22431         0.021787      0.021380      0.233776
      3.80735      0.11266      0.11852        -0.015475      0.010882      0.074772
     10.31642      3.92680      5.06173        -0.006887     -0.006601     -0.034790
      5.98585      5.91101      0.92457         0.005594      0.033751      0.111497
     -3.34552      8.20173      9.69811         0.011442     -0.005294      0.018892
      1.49825      4.92074      9.78078         0.004821      0.006002     -0.106077
      3.09889      4.16732      4.90002         0.016727      0.004130     -0.001029
      3.42872     11.89448     14.57960        -0.007631     -0.002973      0.042666
      8.39670      8.64756     14.58857         0.039248     -0.001320      0.112632
      8.48352      0.92138      4.85457         0.003031     -0.001514     -0.049061
      1.65537     11.16079      9.59017         0.001410     -0.012629     -0.038323
      1.56996      3.22547     14.40879         0.002895      0.015926      0.050714
      8.84143      6.87921      4.84271         0.002651     -0.004076      0.007091
 -----------------------------------------------------------------------------------
    total drift:                                0.250829      0.427794      0.061410


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1008.07273216 eV

  energy  without entropy=    -1008.07273216  energy(sigma->0) =    -1008.07273216
 
 d Force = 0.6373438E-06[ 0.643E-06, 0.632E-06]  d Energy = 0.1571320E-04-0.151E-04
 d Force = 0.1524333E-04[ 0.152E-04, 0.152E-04]  d Ewald  =-0.1536145E-05 0.168E-04


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


    POTLOK:  cpu time      2.3331: real time      2.3416


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


 stress matrix after NEB project (eV)
      0.79382      0.00464     -0.18383
      0.00276      1.85216      0.19068
     -0.18493      0.19275      0.38035
  FORCES: max atom, RMS     0.265881    0.081666
  FORCE total and by dimension    0.852619    0.233776
  Stress total and by dimension    2.084911    1.852164


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


 writing wavefunctions
     LOOP+:  cpu time     39.9646: real time     40.4723
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56486. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7036. kBytes
   fftplans  :       1698. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10332. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     3407.034
                            User time (sec):     3377.661
                          System time (sec):       29.373
                         Elapsed time (sec):     3417.940
  
                   Maximum memory used (kb):      370388.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2945378
                          Major page faults:            0
                 Voluntary context switches:        34913
