 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.08.23  13:58:40
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   EDIFF = 1e-5
   NELMDL = 5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   POTIM = 0.2
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.553  0.416  0.706-
   2  0.017  0.230  0.889-  53 1.57  89 1.62  92 1.63  58 1.64
   3  0.981  0.769  0.107-  45 1.57  90 1.62 105 1.63  69 1.63
   4  0.552  0.668  0.551-  95 1.59  78 1.60  60 1.62  42 1.63
   5  0.449  0.336  0.445- 103 1.59  79 1.60  71 1.63  48 1.63
   6  0.347  0.888  0.784-  57 1.59  75 1.61  93 1.63  39 1.64
   7  0.742  0.765  0.099-  81 1.58  63 1.60  97 1.61  45 1.67
   8  0.651  0.113  0.215-  73 1.60  85 1.61 106 1.63  47 1.64
   9  0.256  0.234  0.897-  82 1.58 108 1.60  66 1.61  53 1.66
  10  0.219  0.991  0.907-  57 1.68  82 1.70  98 1.77  46 1.79
  11  0.772  0.762  0.888-  97 1.70  80 1.74  44 1.77  62 1.78
  12  0.228  0.239  0.109- 108 1.70  74 1.74  54 1.77  67 1.77
  13  0.780  0.009  0.092-  73 1.68  81 1.70 104 1.78  38 1.79
  14  0.110  0.446  0.554-  59 1.71  94 1.73  41 1.73  77 1.76
  15  0.872  0.332  0.224-  47 1.70  56 1.74  99 1.77  83 1.77
  16  0.419  0.094  0.226-  85 1.67  64 1.75  96 1.76  49 1.77
  17  0.339  0.440  0.775-  66 1.68  87 1.73  40 1.75 102 1.78
  18  0.664  0.098  0.428- 106 1.68  91 1.74  70 1.76  43 1.78
  19  0.336  0.906  0.571-  93 1.68  86 1.74  61 1.76  51 1.78
  20  0.659  0.560  0.219-  63 1.67  88 1.73  55 1.75 100 1.78
  21  0.578  0.904  0.771-  75 1.67  68 1.75 107 1.76  50 1.77
  22  0.126  0.668  0.773-  39 1.70  72 1.74 101 1.77  76 1.77
  23  0.892  0.558  0.443-  65 1.71 109 1.73  52 1.73  84 1.76
  24  0.109  0.436  0.774-  76 1.51  94 1.52  40 1.52  58 1.56
  25  0.444  0.114  0.449-  96 1.50  61 1.51  43 1.51  79 1.59
  26  0.669  0.564  0.443- 100 1.50  84 1.50  60 1.55  48 1.56
  27  0.109  0.673  0.561-  86 1.52 101 1.52  65 1.53  41 1.54
  28  0.430  0.328  0.227-  88 1.50  49 1.50  67 1.51 103 1.58
  29  0.569  0.672  0.768-  50 1.50  87 1.51  62 1.51  95 1.58
  30  0.891  0.330  0.437-  91 1.52  99 1.52  59 1.53  52 1.54
  31  0.197  0.999  0.125-  98 1.50  64 1.52  54 1.53  90 1.56
  32  0.332  0.441  0.551- 102 1.50  77 1.50  71 1.55  42 1.56
  33  0.555  0.889  0.548- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.002  0.768  0.903-  72 1.50  46 1.51  80 1.52 105 1.58
  35  0.891  0.565  0.222-  83 1.51  55 1.52 109 1.52  69 1.56
  36  0.800  0.000  0.873- 104 1.50  68 1.52  44 1.53  89 1.56
  37  0.997  0.233  0.094-  56 1.50  38 1.51  74 1.52  92 1.58
  38  0.929  0.106  0.102-  37 1.51  13 1.79
  39  0.269  0.751  0.771-   6 1.64  22 1.70
  40  0.226  0.462  0.805-  24 1.52  17 1.75
  41  0.145  0.585  0.536-  27 1.54  14 1.73
  42  0.431  0.558  0.523-  32 1.56   4 1.63
  43  0.560  0.132  0.470-  25 1.51  18 1.78
  44  0.824  0.903  0.855-  36 1.53  11 1.77
  45  0.867  0.771  0.109-   3 1.57   7 1.67
  46  0.071  0.895  0.896-  34 1.51  10 1.79
  47  0.729  0.251  0.224-   8 1.64  15 1.70
  48  0.570  0.446  0.470-  26 1.56   5 1.63
  49  0.436  0.226  0.194-  28 1.50  16 1.77
  50  0.560  0.772  0.803-  29 1.50  21 1.77
  51  0.439  0.873  0.527-  33 1.51  19 1.78
  52  0.856  0.419  0.463-  30 1.54  23 1.73
  53  0.131  0.226  0.886-   2 1.57   9 1.66
  54  0.176  0.098  0.143-  31 1.53  12 1.77
  55  0.773  0.538  0.193-  35 1.52  20 1.75
  56  0.954  0.296  0.152-  37 1.50  15 1.74
  57  0.290  0.930  0.860-   6 1.59  10 1.68
  58  0.019  0.325  0.820-  24 1.56   2 1.64
  59  0.991  0.349  0.496-  30 1.53  14 1.71
  60  0.649  0.653  0.496-  26 1.55   4 1.62
  61  0.351  0.019  0.502-  25 1.51  19 1.76
  62  0.677  0.676  0.799-  29 1.51  11 1.78
  63  0.658  0.667  0.166-   7 1.60  20 1.67
  64  0.279  0.998  0.196-  31 1.52  16 1.75
  65  0.010  0.655  0.500-  27 1.53  23 1.71
  66  0.340  0.332  0.828-   9 1.61  17 1.68
  67  0.323  0.326  0.196-  28 1.51  12 1.77
  68  0.717  1.000  0.803-  36 1.52  21 1.75
  69  0.981  0.676  0.176-  35 1.56   3 1.63
  70  0.649  0.986  0.496-  33 1.51  18 1.76
  71  0.351  0.352  0.498-  32 1.55   5 1.63
  72  0.045  0.704  0.845-  34 1.50  22 1.74
  73  0.709  0.069  0.140-   8 1.60  13 1.68
  74  0.120  0.274  0.116-  37 1.52  12 1.74
  75  0.473  0.923  0.815-   6 1.61  21 1.67
  76  0.084  0.528  0.804-  24 1.51  22 1.77
  77  0.225  0.431  0.513-  32 1.50  14 1.76
  78  0.554  0.778  0.511-  33 1.59   4 1.60
  79  0.445  0.225  0.485-  25 1.59   5 1.60
  80  0.879  0.727  0.882-  34 1.52  11 1.74
  81  0.757  0.884  0.132-   7 1.58  13 1.70
  82  0.243  0.116  0.865-   9 1.58  10 1.70
  83  0.916  0.472  0.192-  35 1.51  15 1.77
  84  0.776  0.574  0.479-  26 1.50  23 1.76
  85  0.524  0.076  0.183-   8 1.61  16 1.67
  86  0.206  0.790  0.540-  27 1.52  19 1.74
  87  0.466  0.563  0.794-  29 1.51  17 1.73
  88  0.535  0.435  0.200-  28 1.50  20 1.73
  89  0.913  0.111  0.853-  36 1.56   2 1.62
  90  0.083  0.890  0.144-  31 1.56   3 1.62
  91  0.794  0.214  0.459-  30 1.52  18 1.74
  92  0.989  0.264  0.991-  37 1.58   2 1.63
  93  0.353  0.943  0.683-   6 1.63  19 1.68
  94  0.096  0.414  0.670-  24 1.52  14 1.73
  95  0.576  0.676  0.659-  29 1.58   4 1.59
  96  0.417  0.103  0.347-  25 1.50  16 1.76
  97  0.706  0.736  0.992-   7 1.61  11 1.70
  98  0.238  0.997  0.028-  31 1.50  10 1.77
  99  0.927  0.342  0.336-  30 1.52  15 1.77
 100  0.666  0.581  0.342-  26 1.50  20 1.78
 101  0.070  0.660  0.661-  27 1.52  22 1.77
 102  0.331  0.424  0.653-  32 1.50  17 1.78
 103  0.424  0.328  0.337-  28 1.58   5 1.59
 104  0.761  0.003  0.970-  36 1.50  13 1.78
 105  0.011  0.736  0.006-  34 1.58   3 1.63
 106  0.646  0.061  0.316-   8 1.63  18 1.68
 107  0.581  0.897  0.650-  33 1.50  21 1.76
 108  0.291  0.266  0.003-   9 1.60  12 1.70
 109  0.906  0.587  0.326-  35 1.52  23 1.73
 
  LATTYP: Found a triclinic cell.
 ALAT       =    23.5174947222
 B/A-ratio  =     0.5780888828
 C/A-ratio  =     1.1887205995
 COS(alpha) =     0.0009780854
 COS(beta)  =     0.4320527470
 COS(gamma) =     0.8637994065
  
  Lattice vectors:
  
 A1 = (  20.3523671195, -11.7816288030,   0.2166411480)
 A2 = (  13.5948586483,   0.0447951923,   0.0856503072)
 A3 = (   0.0136000198, -23.8171295369,  14.6378625224)


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 :    2329.2429

  direct lattice vectors                    reciprocal lattice vectors
    13.594858648  0.044795192  0.085650307     0.073419799  0.041949974 -0.000127789
    -6.757508471 11.826423995 -0.130990841    -0.000282513  0.084402733  0.000699191
     0.093441726 -0.119486354 14.461531148    -0.000437397  0.000516056  0.069156061

  length of vectors
    13.595202251 13.621504464 14.462326628     0.084559349  0.084406102  0.069159370

  position of ions in fractional coordinates (direct lattice)
     0.553079677  0.415894231  0.705857492
     0.016647253  0.229802100  0.888969166
     0.981460544  0.769403165  0.107219084
     0.552332653  0.668235581  0.550606741
     0.448722222  0.335751252  0.444706942
     0.346769430  0.887903167  0.783575587
     0.742181264  0.765437663  0.098983977
     0.651040765  0.112997080  0.214627638
     0.255780385  0.234059301  0.896886911
     0.219394689  0.990887763  0.907162010
     0.771522011  0.761600769  0.887691295
     0.227573161  0.239127264  0.108936071
     0.779806069  0.009228499  0.092058480
     0.110005150  0.445970782  0.554024533
     0.872453217  0.332124237  0.223834294
     0.418668474  0.093947817  0.225606930
     0.338871180  0.439982721  0.775212644
     0.664275111  0.098240349  0.428282293
     0.335835542  0.906021560  0.570543133
     0.659368522  0.559683901  0.219400091
     0.577559389  0.903871683  0.771230672
     0.125819889  0.668215598  0.773044171
     0.891566528  0.557592189  0.442543035
     0.109027451  0.435957323  0.774271382
     0.444043319  0.113717659  0.448783265
     0.668874407  0.563899572  0.443292149
     0.109189968  0.673393698  0.561150054
     0.429859708  0.328235286  0.227112413
     0.569436866  0.672038171  0.768168864
     0.890672945  0.330108973  0.436940227
     0.197408144  0.999465854  0.125408125
     0.331734380  0.440712451  0.550647447
     0.555263515  0.889095746  0.548303874
     0.002299228  0.768000382  0.903314920
     0.890886626  0.564514869  0.222368782
     0.799827331  0.000224931  0.872737614
     0.996934816  0.232541820  0.093930969
     0.928611376  0.105518889  0.101959512
     0.269043744  0.750607460  0.771475516
     0.226390906  0.462397414  0.805146933
     0.144859188  0.584806558  0.535753688
     0.431440656  0.558464007  0.523179289
     0.560418548  0.131545210  0.470325425
     0.823521002  0.903022795  0.854689024
     0.867049412  0.771371443  0.108612142
     0.070572960  0.895101184  0.895591527
     0.729024699  0.250569782  0.224441610
     0.569933002  0.445622699  0.470431714
     0.435940004  0.226079476  0.193949154
     0.560200604  0.771693854  0.803235480
     0.439237641  0.872571269  0.527142776
     0.855860633  0.419085645  0.463049219
     0.130511505  0.226480448  0.885504742
     0.175818271  0.098044449  0.142901490
     0.773379516  0.538342808  0.192718091
     0.953518721  0.296023822  0.152008507
     0.289591913  0.929917995  0.859715547
     0.018836528  0.324752888  0.820037502
     0.991178833  0.349459690  0.496205666
     0.649374793  0.653011343  0.496209072
     0.351081564  0.018635410  0.502332461
     0.676973712  0.675645240  0.799267012
     0.657613812  0.666541048  0.165600354
     0.278974191  0.997776449  0.195525409
     0.010108026  0.654692832  0.500290328
     0.340245249  0.332060170  0.828282090
     0.323420206  0.326217201  0.195815383
     0.716761223  0.999885643  0.803233844
     0.980805902  0.675695170  0.176425676
     0.648918327  0.985551638  0.496477618
     0.351371657  0.351502245  0.498334950
     0.044888721  0.704255022  0.844878821
     0.708894367  0.069393361  0.140098663
     0.120025733  0.273732333  0.116148886
     0.473397948  0.922786729  0.814935861
     0.083811414  0.527842654  0.803992496
     0.224962736  0.431401041  0.513213458
     0.554179604  0.777966412  0.510735595
     0.445085102  0.225405548  0.484583414
     0.878917538  0.726845625  0.881820437
     0.757361565  0.883610302  0.132478514
     0.243083952  0.116387551  0.865428223
     0.915566092  0.472451825  0.192014324
     0.776470082  0.574353455  0.479367618
     0.524091010  0.076375381  0.182864862
     0.206483543  0.789839481  0.540291476
     0.465884728  0.563264963  0.793780141
     0.534860021  0.434819061  0.200490090
     0.913276419  0.110711294  0.852916807
     0.082794678  0.889941307  0.143737685
     0.793628510  0.214028132  0.459207421
     0.989173527  0.264130032  0.990769370
     0.352997235  0.942906714  0.683403341
     0.095830607  0.413635274  0.670334544
     0.575969940  0.676205321  0.658782424
     0.417384442  0.102653200  0.347257463
     0.706492280  0.735968170  0.992265158
     0.237993384  0.997329361  0.028482967
     0.926869477  0.342105175  0.335957521
     0.665924597  0.580646459  0.341677543
     0.070490364  0.659876343  0.661489495
     0.330621767  0.423522583  0.652577591
     0.424061851  0.328133925  0.336633770
     0.761129375  0.002928022  0.970237898
     0.011227197  0.736099274  0.006006130
     0.646333441  0.060692920  0.315659033
     0.580791831  0.897286215  0.649850403
     0.290891671  0.265681982  0.003362596
     0.906199871  0.587464823  0.326006270

  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)
     0.073419799  0.041949974 -0.000127789     1.000000000  0.000000000 -0.000000000
    -0.000282513  0.084402733  0.000699191     0.000000000  1.000000000 -0.000000000
    -0.000437397  0.000516056  0.069156061    -0.000000000  0.000000000  1.000000000

  Length of vectors
     0.084559349  0.084406102  0.069159370

  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 =   2834   max aug-charges    IRDMAX=  10251
   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  10.27, 10.25, 10.35 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.54, 20.50, 20.69 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.15 27.21 28.88*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.2000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.31E+47 mass=  -0.422E-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.               =      21.37       144.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.132456  2.140032 17.448883  1.282457
  Thomas-Fermi vector in A             =   2.269157
 
 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 :     2329.24
      direct lattice vectors                 reciprocal lattice vectors
    13.594858648  0.044795192  0.085650307     0.073419799  0.041949974 -0.000127789
    -6.757508471 11.826423995 -0.130990841    -0.000282513  0.084402733  0.000699191
     0.093441726 -0.119486354 14.461531148    -0.000437397  0.000516056  0.069156061

  length of vectors
    13.595202251 13.621504464 14.462326628     0.084559349  0.084406102  0.069159370


 
 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) 
   0.55307968  0.41589423  0.70585749
   0.01664725  0.22980210  0.88896917
   0.98146054  0.76940317  0.10721908
   0.55233265  0.66823558  0.55060674
   0.44872222  0.33575125  0.44470694
   0.34676943  0.88790317  0.78357559
   0.74218126  0.76543766  0.09898398
   0.65104077  0.11299708  0.21462764
   0.25578039  0.23405930  0.89688691
   0.21939469  0.99088776  0.90716201
   0.77152201  0.76160077  0.88769130
   0.22757316  0.23912726  0.10893607
   0.77980607  0.00922850  0.09205848
   0.11000515  0.44597078  0.55402453
   0.87245322  0.33212424  0.22383429
   0.41866847  0.09394782  0.22560693
   0.33887118  0.43998272  0.77521264
   0.66427511  0.09824035  0.42828229
   0.33583554  0.90602156  0.57054313
   0.65936852  0.55968390  0.21940009
   0.57755939  0.90387168  0.77123067
   0.12581989  0.66821560  0.77304417
   0.89156653  0.55759219  0.44254304
   0.10902745  0.43595732  0.77427138
   0.44404332  0.11371766  0.44878327
   0.66887441  0.56389957  0.44329215
   0.10918997  0.67339370  0.56115005
   0.42985971  0.32823529  0.22711241
   0.56943687  0.67203817  0.76816886
   0.89067295  0.33010897  0.43694023
   0.19740814  0.99946585  0.12540812
   0.33173438  0.44071245  0.55064745
   0.55526352  0.88909575  0.54830387
   0.00229923  0.76800038  0.90331492
   0.89088663  0.56451487  0.22236878
   0.79982733  0.00022493  0.87273761
   0.99693482  0.23254182  0.09393097
   0.92861138  0.10551889  0.10195951
   0.26904374  0.75060746  0.77147552
   0.22639091  0.46239741  0.80514693
   0.14485919  0.58480656  0.53575369
   0.43144066  0.55846401  0.52317929
   0.56041855  0.13154521  0.47032542
   0.82352100  0.90302279  0.85468902
   0.86704941  0.77137144  0.10861214
   0.07057296  0.89510118  0.89559153
   0.72902470  0.25056978  0.22444161
   0.56993300  0.44562270  0.47043171
   0.43594000  0.22607948  0.19394915
   0.56020060  0.77169385  0.80323548
   0.43923764  0.87257127  0.52714278
   0.85586063  0.41908565  0.46304922
   0.13051150  0.22648045  0.88550474
   0.17581827  0.09804445  0.14290149
   0.77337952  0.53834281  0.19271809
   0.95351872  0.29602382  0.15200851
   0.28959191  0.92991800  0.85971555
   0.01883653  0.32475289  0.82003750
   0.99117883  0.34945969  0.49620567
   0.64937479  0.65301134  0.49620907
   0.35108156  0.01863541  0.50233246
   0.67697371  0.67564524  0.79926701
   0.65761381  0.66654105  0.16560035
   0.27897419  0.99777645  0.19552541
   0.01010803  0.65469283  0.50029033
   0.34024525  0.33206017  0.82828209
   0.32342021  0.32621720  0.19581538
   0.71676122  0.99988564  0.80323384
   0.98080590  0.67569517  0.17642568
   0.64891833  0.98555164  0.49647762
   0.35137166  0.35150225  0.49833495
   0.04488872  0.70425502  0.84487882
   0.70889437  0.06939336  0.14009866
   0.12002573  0.27373233  0.11614889
   0.47339795  0.92278673  0.81493586
   0.08381141  0.52784265  0.80399250
   0.22496274  0.43140104  0.51321346
   0.55417960  0.77796641  0.51073559
   0.44508510  0.22540555  0.48458341
   0.87891754  0.72684563  0.88182044
   0.75736156  0.88361030  0.13247851
   0.24308395  0.11638755  0.86542822
   0.91556609  0.47245182  0.19201432
   0.77647008  0.57435346  0.47936762
   0.52409101  0.07637538  0.18286486
   0.20648354  0.78983948  0.54029148
   0.46588473  0.56326496  0.79378014
   0.53486002  0.43481906  0.20049009
   0.91327642  0.11071129  0.85291681
   0.08279468  0.88994131  0.14373768
   0.79362851  0.21402813  0.45920742
   0.98917353  0.26413003  0.99076937
   0.35299723  0.94290671  0.68340334
   0.09583061  0.41363527  0.67033454
   0.57596994  0.67620532  0.65878242
   0.41738444  0.10265320  0.34725746
   0.70649228  0.73596817  0.99226516
   0.23799338  0.99732936  0.02848297
   0.92686948  0.34210518  0.33595752
   0.66592460  0.58064646  0.34167754
   0.07049036  0.65987634  0.66148950
   0.33062177  0.42352258  0.65257759
   0.42406185  0.32813393  0.33663377
   0.76112937  0.00292802  0.97023790
   0.01122720  0.73609927  0.00600613
   0.64633344  0.06069292  0.31565903
   0.58079183  0.89728621  0.64985040
   0.29089167  0.26568198  0.00336260
   0.90619987  0.58746482  0.32600627
 
 position of ions in cartesian coordinates  (Angst):
   4.77458778  4.85897649 10.20067322
  -1.24350577  2.61226310 12.82717916
   8.15358769  9.13044155  1.53382975
   3.04472639  7.86178916  7.92239126
   3.87302744  3.93770085  6.42559615
  -1.21251314 10.42262633 11.24509649
   4.92664712  9.07380926  1.39476259
   8.10728363  1.33986980  3.14480453
   1.97944714  2.67237651 12.96160605
  -3.62852588 11.62009316 13.00794567
   5.42515644  8.93550709 12.80369369
   1.48809962  2.82519822  1.56355062
  10.54759372  0.13307198  1.39688835
  -1.46637787  5.21296889  7.96304693
   9.63746127  3.94017861  3.26820727
   5.07796666  1.10286410  3.28617443
   1.70615603  5.12597468 11.18215251
   8.40688568  1.14041446  6.23764449
  -1.50349911 10.66186681  8.16101118
   5.20245427  6.62238034  3.15602290
   1.81598282 10.62329010 11.08424561
  -2.73273438  7.81586888 11.10264874
   8.39413896  6.58138169  6.40317337
  -1.39142326  5.06818519 11.14938153
   5.31019319  1.31114078  6.51322965
   5.32411886  6.64591043  6.39410684
  -3.01360661  7.90168080  8.03623273
   3.64705101  3.87396848  3.27821503
   3.27188910  7.88153069 11.06963955
   9.91868706  3.89169815  6.35186987
  -4.05844481 11.81396533  1.69958070
   1.58321734  5.16111756  7.93388906
   1.59189143 10.47418157  7.86040864
  -5.07410410  8.97486734 12.96291277
   8.31754226  6.68952960  3.21815150
  10.95356965 -0.06579169 12.68959818
  11.99056166  2.78357258  1.41331257
  11.92082289  1.27732568  1.54020449
  -1.34253659  8.79687314 11.08143818
   0.02833225  5.38244503 11.60247808
  -1.93243333  6.85864406  7.68362157
   2.14043626  6.56144581  7.52977293
   6.77384109  1.52461601  6.83239458
   5.17333104 10.61429655 12.31235906
   6.58501404  9.14842772  1.54391833
  -5.00553880 10.48199649 12.84041930
   8.23873252  2.96918357  3.27538818
   4.78081740  5.23944307  6.79360533
   4.41693170  2.67006548  2.81252578
   2.47617598  9.05549733 11.56291143
   0.12422304 10.27608716  7.54661367
   8.84659765  4.93929491  6.71480906
   0.32658500  2.57849436 12.78726590
   1.74104131  1.15031626  2.06879032
   6.89413702  6.37828681  2.78272089
  10.97677268  3.52545334  2.24116852
  -2.26663430 10.90785254 12.33579606
  -1.86181473  3.74352584 11.81807158
  11.15982563  4.11796870  7.21501245
   4.46179548  7.69258767  7.14602359
   4.69391411  0.17609515  7.29212570
   4.71236838  7.92529074 11.52810446
   4.45148403  7.89246800  2.36384873
  -2.93159788 11.78926142  2.72079144
  -4.23992717  7.68334994  7.15007115
   2.45908276  3.84335731 11.96387251
   2.21073381  3.84907333  2.81675984
   3.06258736 11.76120353 11.54640621
   8.78438728  8.01391250  2.54688185
   2.20847112 11.62529766  7.10630835
   2.44813389  4.11321012  7.19073792
  -4.06980653  8.22987780 12.12983516
   9.18148355  0.83569049  2.07766831
  -0.20716253  3.22877300  1.65411455
   0.27618807 10.83709935 11.70489041
  -2.35237043  6.15017925 11.56499845
   0.19109596  5.05068687  7.38461094
   2.32460278  9.16435929  7.33157789
   4.57296947  2.62777814  7.01641374
   7.11949305  8.52999031 12.73254315
   4.33759834 10.46804686  1.86496555
   2.59906921  1.28393065 12.52099171
   9.27233655  5.60548547  2.79335278
   6.71959560  6.77005173  6.92365960
   6.62592313  0.90487454  2.67938998
  -2.47974664  9.28566860  7.72766565
   2.60154145  6.58743378 11.44539686
   4.35178704  5.14235790  2.88824729
  11.74742934  1.24831718 12.39820321
  -4.87477287 10.51135734  1.96918423
   9.38587964  2.51186916  6.68078123
  11.75539254  3.04964055 14.37816650
  -1.50889421 11.08536979  9.78978088
  -1.42970309  4.81602305  9.64808938
   3.32232450  7.94417601  9.48775784
   5.01305095  1.19122455  5.04417709
   4.72407051  8.61695694 14.31377968
  -3.50131370 11.80209752  0.30165051
  10.32027335  4.04725781  4.89303416
   5.16135434  6.85597563  4.92215771
  -3.43900272  7.72809608  9.48575070
   1.69377673  4.94559378  9.41011143
   3.57914878  3.85942372  4.86157825
  10.41832083 -0.04720723 14.09593300
  -4.82100371  8.70520739 -0.00860282
   8.40617457  0.70901589  4.61232138
   1.89308679 10.56005565  9.33004056
   2.15959711  3.15469654  0.03874134
   8.38032323  6.94924818  4.71521361
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77721

 maximum and minimum number of plane-waves per node :      1947     1936

 maximum number of plane-waves:     77721
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   27   IZMAX=   28
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -28


 real space projection operators:
  total allocation   :      46234.59 KBytes
  max/ min on nodes  :       1780.96       1028.59


 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    56656. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7358. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10182. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 55   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 172425 points

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


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


 Maximum index for non-local projection operator          407
 Maximum index for augmentation-charges          505 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      0.5376: real time      0.5396
    SETDIJ:  cpu time      1.7883: real time      1.7929
    TRIAL :  cpu time      3.3801: real time      3.3923
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      5.7150: real time      5.7340

 eigenvalue-minimisations  :  3830
 total energy-change (2. order) : 0.2347087E+05  (-0.2908565E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -62187.44221604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4343.84958079
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.02590136
  eigenvalues    EBANDS =      1060.40429773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     23470.87066117 eV

  energy without entropy =    23470.89656253  energy(sigma->0) =    23470.88361185


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




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


    TRIAL :  cpu time      2.6515: real time      2.6580
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.6536: real time      2.6874

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1793946E+05  (-0.1649251E+05)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -62187.44221604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4343.84958079
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.02515585
  eigenvalues    EBANDS =    -16879.05308161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      5531.41402734 eV

  energy without entropy =     5531.43918319  energy(sigma->0) =     5531.42660526


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




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


    TRIAL :  cpu time      3.1299: real time      3.1382
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1317: real time      3.1404

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.5578403E+04  (-0.5117206E+04)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -62187.44221604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4343.84958079
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.00000009
  eigenvalues    EBANDS =    -22457.48114241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =       -46.98887770 eV

  energy without entropy =      -46.98887761  energy(sigma->0) =      -46.98887766


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




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


    TRIAL :  cpu time      3.4003: real time      3.4093
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.4020: real time      3.4111

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) :-0.1042299E+04  (-0.1026010E+04)
 number of electron     771.0000000 magnetization     109.0000000
 augmentation part      771.0000000 magnetization     109.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -62187.44221604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4343.84958079
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.03303599
  eigenvalues    EBANDS =    -23499.74744826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.28821945 eV

  energy without entropy =    -1089.25518346  energy(sigma->0) =    -1089.27170145


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




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


    TRIAL :  cpu time      3.7005: real time      3.7102
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1874: real time      0.1913
    --------------------------------------------
      LOOP:  cpu time      3.8895: real time      3.9035

 eigenvalue-minimisations  :  4070
 total energy-change (2. order) :-0.9612894E+02  (-0.9545609E+02)
 number of electron     771.0000248 magnetization       0.9999999
 augmentation part      196.5850897 magnetization       2.8035753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -62187.44221604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4343.84958079
  PAW double counting   =     60425.54525501   -67839.02763756
  entropy T*S    EENTRO =        -0.04528647
  eigenvalues    EBANDS =    -23595.86414184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1185.41716351 eV

  energy without entropy =    -1185.37187704  energy(sigma->0) =    -1185.39452028


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




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


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.7665: real time      1.7715
    TRIAL :  cpu time      1.8996: real time      1.9069
    CORREC:  cpu time     12.9704: real time     13.0040
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     17.2396: real time     17.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4159139E+03  (-0.2005589E+02)
 number of electron     771.0000248 magnetization       0.9999999
 augmentation part      196.5855923 magnetization       2.8036091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65174.49416239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4653.26869731
  PAW double counting   =    104936.11958184  -113208.92658151
  entropy T*S    EENTRO =        -0.04531022
  eigenvalues    EBANDS =    -19642.99279353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -769.50326215 eV

  energy without entropy =     -769.45795193  energy(sigma->0) =     -769.48060704


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




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


    POTLOK:  cpu time      0.4493: real time      0.4504
    SETDIJ:  cpu time      1.8849: real time      1.8895
    TRIAL :  cpu time      1.9075: real time      1.9125
    CORREC:  cpu time     13.0257: real time     13.0591
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.4193: real time     17.4642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064312E+01  (-0.2094099E+02)
 number of electron     771.0000248 magnetization       0.9999999
 augmentation part      196.5811163 magnetization       2.8033281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65175.54129237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4653.16955800
  PAW double counting   =    104935.40834419  -113209.99623409
  entropy T*S    EENTRO =        -0.04535365
  eigenvalues    EBANDS =    -19641.12992202
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -770.56757389 eV

  energy without entropy =     -770.52222024  energy(sigma->0) =     -770.54489707


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




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


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8742: real time      1.8788
    TRIAL :  cpu time      1.8285: real time      1.8335
    CORREC:  cpu time     12.8111: real time     12.8435
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time     17.1188: real time     17.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702916E+01  (-0.2237701E+02)
 number of electron     771.0000248 magnetization       0.9999999
 augmentation part      196.5622829 magnetization       2.8020950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65176.30409213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4652.95438765
  PAW double counting   =    104933.83630914  -113211.13317969
  entropy T*S    EENTRO =        -0.04543354
  eigenvalues    EBANDS =    -19639.14584411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -772.27049018 eV

  energy without entropy =     -772.22505664  energy(sigma->0) =     -772.24777341


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




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


    POTLOK:  cpu time      0.4485: real time      0.4497
    SETDIJ:  cpu time      1.8853: real time      1.8899
    TRIAL :  cpu time      1.9838: real time      1.9890
    CORREC:  cpu time     13.0641: real time     13.0977
    CHARGE:  cpu time      0.1742: real time      0.1746
    --------------------------------------------
      LOOP:  cpu time     17.5570: real time     17.6024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2659743E+01  (-0.2539721E+02)
 number of electron     771.0000247 magnetization       0.9999999
 augmentation part      196.5067657 magnetization       2.7981655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65175.48252700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4652.49315241
  PAW double counting   =    104930.24519791  -113211.43611064
  entropy T*S    EENTRO =        -0.04558264
  eigenvalues    EBANDS =    -19638.27179499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -774.93023324 eV

  energy without entropy =     -774.88465060  energy(sigma->0) =     -774.90744192


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




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


    POTLOK:  cpu time      0.4827: real time      0.4838
    SETDIJ:  cpu time      1.9419: real time      1.9466
    TRIAL :  cpu time      1.8709: real time      1.8758
    CORREC:  cpu time     13.0814: real time     13.1149
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time     17.5294: real time     17.5740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4044463E+01  (-0.3259714E+02)
 number of electron     771.0000246 magnetization       0.9999999
 augmentation part      196.3667743 magnetization       2.7875616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65169.69321326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4651.51388502
  PAW double counting   =    104922.18584546  -113208.40812621
  entropy T*S    EENTRO =        -0.04587320
  eigenvalues    EBANDS =    -19642.09478709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -778.97469611 eV

  energy without entropy =     -778.92882291  energy(sigma->0) =     -778.95175951


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.9022: real time      1.9068
    TRIAL :  cpu time      1.8872: real time      1.8923
    CORREC:  cpu time     12.8782: real time     12.9108
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time     17.2703: real time     17.3146

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6026615E+01  (-0.5550600E+02)
 number of electron     771.0000246 magnetization       0.9999998
 augmentation part      196.0525839 magnetization       2.7600990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65151.29453019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4649.47660636
  PAW double counting   =    104904.38706275  -113195.76285643
  entropy T*S    EENTRO =        -0.04652583
  eigenvalues    EBANDS =    -19659.32900322
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -785.00131132 eV

  energy without entropy =     -784.95478548  energy(sigma->0) =     -784.97804840


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




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


    POTLOK:  cpu time      0.4498: real time      0.4510
    SETDIJ:  cpu time      1.9127: real time      1.9174
    TRIAL :  cpu time      1.8159: real time      1.8208
    CORREC:  cpu time     13.1458: real time     13.1795
    CHARGE:  cpu time      0.1524: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time     17.4778: real time     17.5227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9020715E+01  ( 0.1369350E+03)
 number of electron     771.0000245 magnetization       0.9999998
 augmentation part      195.4684454 magnetization       2.6479577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65105.77600870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4645.40319994
  PAW double counting   =    104869.83123449  -113163.53751491
  entropy T*S    EENTRO =        -0.04810708
  eigenvalues    EBANDS =    -19707.46369376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -794.02202616 eV

  energy without entropy =     -793.97391908  energy(sigma->0) =     -793.99797262


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




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


    POTLOK:  cpu time      0.4489: real time      0.4501
    SETDIJ:  cpu time      1.8778: real time      1.8824
    TRIAL :  cpu time      1.8178: real time      1.8225
    CORREC:  cpu time      2.7778: real time      2.7847
    CHARGE:  cpu time      0.1595: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.0828: real time      7.1009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1417759E+02  ( 0.1315605E+03)
 number of electron     771.0000244 magnetization       0.9999999
 augmentation part      195.3251886 magnetization       2.5913045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65025.54335191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4638.26863502
  PAW double counting   =    104826.63069895  -113116.86558474
  entropy T*S    EENTRO =        -0.04779938
  eigenvalues    EBANDS =    -19798.20919093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -808.19961808 eV

  energy without entropy =     -808.15181870  energy(sigma->0) =     -808.17571839


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




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


    POTLOK:  cpu time      0.4762: real time      0.4774
    SETDIJ:  cpu time      1.8758: real time      1.8805
    TRIAL :  cpu time      1.8430: real time      1.8481
    CORREC:  cpu time      2.7411: real time      2.7478
    CHARGE:  cpu time      0.1510: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.0884: real time      7.1066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3597575E+01  ( 0.5731624E+04)
 number of electron     771.0000244 magnetization       0.9999999
 augmentation part      195.1970044 magnetization       2.5262881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -65009.30914047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4636.58598245
  PAW double counting   =    104822.45821225  -113110.81309122
  entropy T*S    EENTRO =        -0.04665454
  eigenvalues    EBANDS =    -19818.23863941
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -811.79719315 eV

  energy without entropy =     -811.75053861  energy(sigma->0) =     -811.77386588


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




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


    POTLOK:  cpu time      0.4507: real time      0.4518
    SETDIJ:  cpu time      1.9247: real time      1.9293
    TRIAL :  cpu time      1.8425: real time      1.8474
    CORREC:  cpu time     13.0034: real time     13.0389
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time     17.3733: real time     17.4201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3420543E+01  (-0.3413559E+02)
 number of electron     771.0000242 magnetization       1.0000000
 augmentation part      194.4104713 magnetization       2.0942446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64996.63441624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4635.07636390
  PAW double counting   =    104823.33228020  -113110.25811050
  entropy T*S    EENTRO =        -0.02066033
  eigenvalues    EBANDS =    -19834.25448175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -815.21773631 eV

  energy without entropy =     -815.19707598  energy(sigma->0) =     -815.20740614


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8693: real time      1.8738
    TRIAL :  cpu time      1.8194: real time      1.8243
    CORREC:  cpu time     12.7989: real time     12.8314
    CHARGE:  cpu time      0.1544: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time     17.0980: real time     17.1415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1897689E+02  (-0.1681994E+02)
 number of electron     771.0000243 magnetization       1.0000000
 augmentation part      192.4333782 magnetization       1.8987282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64922.80350444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4625.90310053
  PAW double counting   =    104862.32249419  -113140.04598869
  entropy T*S    EENTRO =        -0.01455059
  eigenvalues    EBANDS =    -19927.11734715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -834.19462328 eV

  energy without entropy =     -834.18007269  energy(sigma->0) =     -834.18734798


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




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


    POTLOK:  cpu time      0.4605: real time      0.4617
    SETDIJ:  cpu time      1.8864: real time      1.8909
    TRIAL :  cpu time      1.9179: real time      1.9230
    CORREC:  cpu time      3.2574: real time      3.2682
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.6819: real time      7.7041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2221241E+02  (-0.9681520E+01)
 number of electron     771.0000239 magnetization       1.0000001
 augmentation part      192.0414678 magnetization       1.6708611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64583.35418495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4603.43699703
  PAW double counting   =    104798.57258677  -113010.03141013
  entropy T*S    EENTRO =        -0.00008667
  eigenvalues    EBANDS =    -20332.58375318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -856.40703244 eV

  energy without entropy =     -856.40694577  energy(sigma->0) =     -856.40698911


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




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


    POTLOK:  cpu time      0.4835: real time      0.4848
    SETDIJ:  cpu time      1.8534: real time      1.8581
    TRIAL :  cpu time      1.8905: real time      1.8958
    CORREC:  cpu time     13.1144: real time     13.1482
    CHARGE:  cpu time      0.1751: real time      0.1756
    --------------------------------------------
      LOOP:  cpu time     17.5181: real time     17.5637

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193345E+02  (-0.7756030E+01)
 number of electron     771.0000238 magnetization       1.0000001
 augmentation part      188.2648530 magnetization       1.2512736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64535.11231262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4595.53150007
  PAW double counting   =    104987.17483374  -113235.64103604
  entropy T*S    EENTRO =        -0.00000024
  eigenvalues    EBANDS =    -20347.86066158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -868.34048049 eV

  energy without entropy =     -868.34048024  energy(sigma->0) =     -868.34048037


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




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


    POTLOK:  cpu time      0.4613: real time      0.4625
    SETDIJ:  cpu time      1.9043: real time      1.9090
    TRIAL :  cpu time      1.8968: real time      1.9022
    CORREC:  cpu time     13.0388: real time     13.0719
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time     17.4535: real time     17.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007469E+02  (-0.7687847E+00)
 number of electron     771.0000236 magnetization       1.0000001
 augmentation part      187.0223056 magnetization       0.9924775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63856.64301734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4547.10835703
  PAW double counting   =    105381.65127412  -113544.12195451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21093.97711670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -898.41517504 eV

  energy without entropy =     -898.41517504  energy(sigma->0) =     -898.41517504


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




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


    POTLOK:  cpu time      0.4967: real time      0.4980
    SETDIJ:  cpu time      1.9300: real time      1.9347
    TRIAL :  cpu time      1.9680: real time      1.9732
    CORREC:  cpu time      3.3886: real time      3.3973
    CHARGE:  cpu time      0.1509: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.9351: real time      7.9555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012627E+02  (-0.6426230E+01)
 number of electron     771.0000236 magnetization       1.0000000
 augmentation part      185.8322568 magnetization       0.7396430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63597.44309949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4523.21181188
  PAW double counting   =    105848.84092526  -114019.69096244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21331.02740225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -908.54144444 eV

  energy without entropy =     -908.54144444  energy(sigma->0) =     -908.54144444


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




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


    POTLOK:  cpu time      0.4517: real time      0.4529
    SETDIJ:  cpu time      1.9490: real time      1.9538
    TRIAL :  cpu time      1.9483: real time      1.9537
    CORREC:  cpu time      3.2177: real time      3.2258
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.7187: real time      7.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6408891E+01  (-0.2210872E+01)
 number of electron     771.0000236 magnetization       1.0000000
 augmentation part      185.5479846 magnetization       0.6245919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63344.24783729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4501.51007786
  PAW double counting   =    106272.41811057  -114426.16771695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21586.03025188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -914.95033508 eV

  energy without entropy =     -914.95033508  energy(sigma->0) =     -914.95033508


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




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


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8804: real time      1.8850
    TRIAL :  cpu time      1.8294: real time      1.8344
    CORREC:  cpu time      3.3058: real time      3.3142
    CHARGE:  cpu time      0.1510: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.6222: real time      7.6418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196817E+01  (-0.4561032E+01)
 number of electron     771.0000237 magnetization       1.0000001
 augmentation part      185.7730766 magnetization       0.3481285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63280.96771559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4496.08598650
  PAW double counting   =    106222.83925969  -114360.77032079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21661.90164457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -917.14715214 eV

  energy without entropy =     -917.14715214  energy(sigma->0) =     -917.14715214


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




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


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.9494: real time      1.9542
    TRIAL :  cpu time      2.0209: real time      2.0278
    CORREC:  cpu time      3.2677: real time      3.2760
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.8446: real time      7.8663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4608560E+01  (-0.4459848E+01)
 number of electron     771.0000237 magnetization       1.0000001
 augmentation part      186.3667280 magnetization       0.1120841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63309.85025094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4495.16790890
  PAW double counting   =    105578.17916365  -113700.75472415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21652.06509188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -921.75571179 eV

  energy without entropy =     -921.75571179  energy(sigma->0) =     -921.75571179


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




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


    POTLOK:  cpu time      0.4513: real time      0.4523
    SETDIJ:  cpu time      1.8598: real time      1.8644
    TRIAL :  cpu time      1.8306: real time      1.8356
    CORREC:  cpu time      3.2205: real time      3.2285
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5142: real time      7.5333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4455615E+01  (-0.2396137E+01)
 number of electron     771.0000236 magnetization       1.0000001
 augmentation part      186.7928681 magnetization       0.0572271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63413.68265085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4498.79160975
  PAW double counting   =    104820.43323385  -112946.65191784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21552.66888471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -926.21132719 eV

  energy without entropy =     -926.21132719  energy(sigma->0) =     -926.21132719


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




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


    POTLOK:  cpu time      0.4516: real time      0.4528
    SETDIJ:  cpu time      1.8504: real time      1.8549
    TRIAL :  cpu time      1.8340: real time      1.8389
    CORREC:  cpu time      3.2742: real time      3.2827
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5625: real time      7.5822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2395296E+01  (-0.3596015E+01)
 number of electron     771.0000235 magnetization       1.0000001
 augmentation part      187.0057755 magnetization       0.0330050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63514.96064357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4503.69912763
  PAW double counting   =    104203.54863558  -112338.07628284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21450.38474300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -928.60662359 eV

  energy without entropy =     -928.60662359  energy(sigma->0) =     -928.60662359


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




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


    POTLOK:  cpu time      0.4547: real time      0.4559
    SETDIJ:  cpu time      1.9384: real time      1.9431
    TRIAL :  cpu time      1.8329: real time      1.8379
    CORREC:  cpu time      3.1942: real time      3.2024
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5723: real time      7.5922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3627534E+01  (-0.3792468E+01)
 number of electron     771.0000235 magnetization       1.0000000
 augmentation part      186.6782982 magnetization       0.0036738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63632.38231019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4510.86932201
  PAW double counting   =    102943.50879378  -111060.76190985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21361.03533550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -932.23415714 eV

  energy without entropy =     -932.23415714  energy(sigma->0) =     -932.23415714


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8915: real time      1.8961
    TRIAL :  cpu time      1.9835: real time      1.9888
    CORREC:  cpu time      3.2155: real time      3.2238
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6952: real time      7.7149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3821585E+01  (-0.4848505E+01)
 number of electron     771.0000234 magnetization       1.0000000
 augmentation part      185.6945833 magnetization      -0.1403087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63687.87877246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4515.88640136
  PAW double counting   =    101499.68768595  -109571.85327789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21359.46506134
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -936.05574176 eV

  energy without entropy =     -936.05574176  energy(sigma->0) =     -936.05574176


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




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


    POTLOK:  cpu time      0.4566: real time      0.4578
    SETDIJ:  cpu time      1.8468: real time      1.8513
    TRIAL :  cpu time      1.8379: real time      1.8427
    CORREC:  cpu time      3.3207: real time      3.3293
    CHARGE:  cpu time      0.1707: real time      0.1712
    --------------------------------------------
      LOOP:  cpu time      7.6338: real time      7.6534

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4917790E+01  (-0.5609385E+01)
 number of electron     771.0000230 magnetization       1.0000000
 augmentation part      184.3128855 magnetization      -0.4161723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63713.78943214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4519.79195551
  PAW double counting   =     99640.19214300  -107659.78546797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21394.95001275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -940.97353172 eV

  energy without entropy =     -940.97353172  energy(sigma->0) =     -940.97353172


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




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


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.9255: real time      1.9301
    TRIAL :  cpu time      1.8339: real time      1.8389
    CORREC:  cpu time      3.2533: real time      3.2617
    CHARGE:  cpu time      0.1541: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time      7.6223: real time      7.6419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5602724E+01  (-0.4973046E+01)
 number of electron     771.0000226 magnetization       1.0000000
 augmentation part      182.6117852 magnetization      -0.7128341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63747.77121641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4523.46590457
  PAW double counting   =     97681.78018158  -105670.61943477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21400.99897371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -946.57625613 eV

  energy without entropy =     -946.57625613  energy(sigma->0) =     -946.57625613


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




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


    POTLOK:  cpu time      0.4717: real time      0.4729
    SETDIJ:  cpu time      1.9247: real time      1.9294
    TRIAL :  cpu time      1.8354: real time      1.8405
    CORREC:  cpu time      3.3304: real time      3.3389
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.7429: real time      7.7632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4937034E+01  (-0.5267657E+01)
 number of electron     771.0000223 magnetization       1.0000001
 augmentation part      180.2079475 magnetization      -1.0016490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63742.15806266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4524.25222747
  PAW double counting   =     95981.82921366  -103955.76043603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21427.24351475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -951.51328969 eV

  energy without entropy =     -951.51328969  energy(sigma->0) =     -951.51328969


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




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


    POTLOK:  cpu time      0.5196: real time      0.5208
    SETDIJ:  cpu time      1.9851: real time      1.9900
    TRIAL :  cpu time      1.8452: real time      1.8502
    CORREC:  cpu time      3.2047: real time      3.2127
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.7070: real time      7.7265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5262681E+01  (-0.4455726E+01)
 number of electron     771.0000220 magnetization       1.0000001
 augmentation part      177.8376917 magnetization      -1.1694083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63665.42201142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4521.55863843
  PAW double counting   =     94197.97918085  -102138.31629706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21540.14276440
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -956.77597098 eV

  energy without entropy =     -956.77597098  energy(sigma->0) =     -956.77597098


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




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


    POTLOK:  cpu time      0.4521: real time      0.4533
    SETDIJ:  cpu time      1.8883: real time      1.8930
    TRIAL :  cpu time      1.8796: real time      1.8846
    CORREC:  cpu time      3.3484: real time      3.3568
    CHARGE:  cpu time      0.1871: real time      0.1876
    --------------------------------------------
      LOOP:  cpu time      7.7564: real time      7.7765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4495104E+01  (-0.4736288E+01)
 number of electron     771.0000218 magnetization       1.0000001
 augmentation part      175.3575165 magnetization      -1.2005476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63562.41667917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4517.47369815
  PAW double counting   =     92714.51467040  -100607.70768236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21690.70236489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -961.27107525 eV

  energy without entropy =     -961.27107525  energy(sigma->0) =     -961.27107525


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




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


    POTLOK:  cpu time      0.4784: real time      0.4796
    SETDIJ:  cpu time      1.8407: real time      1.8452
    TRIAL :  cpu time      1.8318: real time      1.8367
    CORREC:  cpu time      3.2371: real time      3.2455
    CHARGE:  cpu time      0.1631: real time      0.1636
    --------------------------------------------
      LOOP:  cpu time      7.5522: real time      7.5718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4800744E+01  (-0.4626208E+01)
 number of electron     771.0000215 magnetization       1.0000001
 augmentation part      173.2106380 magnetization      -1.0825901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63482.71977967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4514.37405052
  PAW double counting   =     91214.68278041   -99058.26142414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21821.71472898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -966.07181926 eV

  energy without entropy =     -966.07181926  energy(sigma->0) =     -966.07181926


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




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


    POTLOK:  cpu time      0.4529: real time      0.4541
    SETDIJ:  cpu time      1.8671: real time      1.8716
    TRIAL :  cpu time      1.8441: real time      1.8491
    CORREC:  cpu time      3.3400: real time      3.3486
    CHARGE:  cpu time      0.1797: real time      0.1801
    --------------------------------------------
      LOOP:  cpu time      7.6849: real time      7.7047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4522090E+01  (-0.3850883E+01)
 number of electron     771.0000211 magnetization       1.0000000
 augmentation part      171.5089641 magnetization      -0.8909408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63482.12920513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4514.87724213
  PAW double counting   =     89881.14634480   -97691.57775635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21860.47781740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -970.59390933 eV

  energy without entropy =     -970.59390933  energy(sigma->0) =     -970.59390933


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




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


    POTLOK:  cpu time      0.5344: real time      0.5357
    SETDIJ:  cpu time      1.8463: real time      1.8512
    TRIAL :  cpu time      1.8349: real time      1.8398
    CORREC:  cpu time      3.2638: real time      3.2722
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6322: real time      7.6522

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3695537E+01  (-0.3450453E+01)
 number of electron     771.0000209 magnetization       0.9999999
 augmentation part      170.0465961 magnetization      -0.6956393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63533.71506024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4518.13509434
  PAW double counting   =     88787.36953760   -96568.38999560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21845.25630467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -974.28944597 eV

  energy without entropy =     -974.28944597  energy(sigma->0) =     -974.28944597


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




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


    POTLOK:  cpu time      0.4530: real time      0.4542
    SETDIJ:  cpu time      1.8675: real time      1.8720
    TRIAL :  cpu time      1.9383: real time      1.9435
    CORREC:  cpu time      3.2109: real time      3.2192
    CHARGE:  cpu time      0.1888: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time      7.6593: real time      7.6794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3341437E+01  (-0.3108185E+01)
 number of electron     771.0000208 magnetization       0.9999999
 augmentation part      168.8809595 magnetization      -0.5440222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63597.42837842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4522.47872558
  PAW double counting   =     87840.74374517   -95579.99270528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21830.99955255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -977.63088289 eV

  energy without entropy =     -977.63088289  energy(sigma->0) =     -977.63088289


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




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


    POTLOK:  cpu time      0.4541: real time      0.4553
    SETDIJ:  cpu time      1.9327: real time      1.9374
    TRIAL :  cpu time      1.8325: real time      1.8375
    CORREC:  cpu time      3.2043: real time      3.2125
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.5786: real time      7.5981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3033299E+01  (-0.2599439E+01)
 number of electron     771.0000207 magnetization       1.0000000
 augmentation part      168.1633117 magnetization      -0.4569317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63662.90784554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4527.13936853
  PAW double counting   =     87056.38592754   -94746.20788341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21822.64103162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -980.66418189 eV

  energy without entropy =     -980.66418189  energy(sigma->0) =     -980.66418189


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




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


    POTLOK:  cpu time      0.4540: real time      0.4552
    SETDIJ:  cpu time      1.8869: real time      1.8915
    TRIAL :  cpu time      1.8847: real time      1.8898
    CORREC:  cpu time      3.2566: real time      3.2649
    CHARGE:  cpu time      0.1645: real time      0.1649
    --------------------------------------------
      LOOP:  cpu time      7.6474: real time      7.6703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2565187E+01  (-0.2107132E+01)
 number of electron     771.0000205 magnetization       1.0000000
 augmentation part      167.8599204 magnetization      -0.4117937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63742.19210100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.10642032
  PAW double counting   =     86487.39838351   -94141.40028420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21786.70907001
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -983.22936877 eV

  energy without entropy =     -983.22936877  energy(sigma->0) =     -983.22936877


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




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


    POTLOK:  cpu time      0.5287: real time      0.5300
    SETDIJ:  cpu time      1.8783: real time      1.8829
    TRIAL :  cpu time      1.8325: real time      1.8375
    CORREC:  cpu time      3.2153: real time      3.2235
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6071: real time      7.6268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2112546E+01  (-0.1664156E+01)
 number of electron     771.0000204 magnetization       1.0000001
 augmentation part      167.7183591 magnetization      -0.3785026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63833.41488591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.94232692
  PAW double counting   =     86136.92617535   -93777.83982512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21715.52298895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -985.34191509 eV

  energy without entropy =     -985.34191509  energy(sigma->0) =     -985.34191509


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




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


    POTLOK:  cpu time      0.4539: real time      0.4551
    SETDIJ:  cpu time      1.8809: real time      1.8855
    TRIAL :  cpu time      1.9126: real time      1.9176
    CORREC:  cpu time      3.2866: real time      3.2951
    CHARGE:  cpu time      0.1538: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.6887: real time      7.7088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1676447E+01  (-0.1799222E+01)
 number of electron     771.0000203 magnetization       1.0000001
 augmentation part      167.4111678 magnetization      -0.3259693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63902.85313117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.15859502
  PAW double counting   =     85947.19727284   -93585.44770797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21653.64067298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -987.01836165 eV

  energy without entropy =     -987.01836165  energy(sigma->0) =     -987.01836165


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.9307: real time      1.9353
    TRIAL :  cpu time      1.8331: real time      1.8382
    CORREC:  cpu time      3.2708: real time      3.2791
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6436: real time      7.6634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822292E+01  (-0.1734467E+01)
 number of electron     771.0000202 magnetization       1.0000001
 augmentation part      166.8712230 magnetization      -0.2508725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63934.99896629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14216866
  PAW double counting   =     85809.35323374   -93437.25200498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21634.65236733
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -988.84065359 eV

  energy without entropy =     -988.84065359  energy(sigma->0) =     -988.84065359


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8669: real time      1.8714
    TRIAL :  cpu time      1.8780: real time      1.8830
    CORREC:  cpu time      3.2511: real time      3.2614
    CHARGE:  cpu time      0.1761: real time      0.1766
    --------------------------------------------
      LOOP:  cpu time      7.6274: real time      7.6492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744406E+01  (-0.1354066E+01)
 number of electron     771.0000202 magnetization       1.0000001
 augmentation part      166.2807467 magnetization      -0.1570480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63921.84479761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4539.76790554
  PAW double counting   =     85725.95510894   -93331.39838409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21670.63217456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -990.58505916 eV

  energy without entropy =     -990.58505916  energy(sigma->0) =     -990.58505916


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




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


    POTLOK:  cpu time      0.4919: real time      0.4931
    SETDIJ:  cpu time      1.8821: real time      1.8867
    TRIAL :  cpu time      1.8360: real time      1.8410
    CORREC:  cpu time      3.2490: real time      3.2573
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6112: real time      7.6312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357783E+01  (-0.1275032E+01)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      165.6616073 magnetization      -0.0374326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63891.22083554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4537.49425966
  PAW double counting   =     85692.62652951   -93275.60550900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21722.80456932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -991.94284208 eV

  energy without entropy =     -991.94284208  energy(sigma->0) =     -991.94284208


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




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


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8863: real time      1.8909
    TRIAL :  cpu time      1.8711: real time      1.8764
    CORREC:  cpu time      3.2148: real time      3.2231
    CHARGE:  cpu time      0.1524: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.5792: real time      7.5994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1275459E+01  (-0.1195149E+01)
 number of electron     771.0000199 magnetization       1.0000000
 augmentation part      165.0497470 magnetization       0.0666604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63865.64899317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4535.31067084
  PAW double counting   =     85675.93552111   -93240.56579737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21765.81698482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -993.21830080 eV

  energy without entropy =     -993.21830080  energy(sigma->0) =     -993.21830080


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




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


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8680: real time      1.8726
    TRIAL :  cpu time      1.8325: real time      1.8375
    CORREC:  cpu time      3.1939: real time      3.2020
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.5017: real time      7.5212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198920E+01  (-0.1321990E+01)
 number of electron     771.0000198 magnetization       1.0000000
 augmentation part      164.3429471 magnetization       0.1349005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63847.93092734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4533.71219361
  PAW double counting   =     85630.71741767   -93177.87073734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21800.61244957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -994.41722037 eV

  energy without entropy =     -994.41722037  energy(sigma->0) =     -994.41722037


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




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


    POTLOK:  cpu time      0.4572: real time      0.4584
    SETDIJ:  cpu time      1.8894: real time      1.8948
    TRIAL :  cpu time      1.8768: real time      1.8817
    CORREC:  cpu time      3.2907: real time      3.2991
    CHARGE:  cpu time      0.1841: real time      0.1846
    --------------------------------------------
      LOOP:  cpu time      7.6990: real time      7.7197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1336320E+01  (-0.1244713E+01)
 number of electron     771.0000197 magnetization       1.0000000
 augmentation part      163.7254785 magnetization       0.1440889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63829.03546533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.54567447
  PAW double counting   =     85507.32453980   -93027.89346139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21846.26211050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -995.75354034 eV

  energy without entropy =     -995.75354034  energy(sigma->0) =     -995.75354034


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




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


    POTLOK:  cpu time      0.4772: real time      0.4784
    SETDIJ:  cpu time      1.8535: real time      1.8580
    TRIAL :  cpu time      1.8362: real time      1.8411
    CORREC:  cpu time      3.1861: real time      3.1941
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5061: real time      7.5253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1261558E+01  (-0.1134357E+01)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      163.3451394 magnetization       0.1118844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63820.08171449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4532.54318550
  PAW double counting   =     85315.27957738   -92805.39520171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21886.92822769
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -997.01509840 eV

  energy without entropy =     -997.01509840  energy(sigma->0) =     -997.01509840


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




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


    POTLOK:  cpu time      0.4532: real time      0.4544
    SETDIJ:  cpu time      1.8487: real time      1.8532
    TRIAL :  cpu time      1.9140: real time      1.9192
    CORREC:  cpu time      3.2180: real time      3.2264
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5864: real time      7.6061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150796E+01  (-0.1041193E+01)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      163.5769593 magnetization       0.1060296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63844.34933149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4534.60376917
  PAW double counting   =     85087.18741280   -92554.24595630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21888.92907147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -998.16589468 eV

  energy without entropy =     -998.16589468  energy(sigma->0) =     -998.16589468


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




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


    POTLOK:  cpu time      0.4548: real time      0.4561
    SETDIJ:  cpu time      1.8612: real time      1.8657
    TRIAL :  cpu time      1.8297: real time      1.8345
    CORREC:  cpu time      3.2216: real time      3.2299
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5207: real time      7.5400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1039530E+01  (-0.1246144E+01)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      163.9362003 magnetization       0.0829047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63883.44202490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4536.72560871
  PAW double counting   =     85039.71048958   -92516.44217056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21843.32461017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =      -999.20542472 eV

  energy without entropy =     -999.20542472  energy(sigma->0) =     -999.20542472


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




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


    POTLOK:  cpu time      0.4543: real time      0.4554
    SETDIJ:  cpu time      1.8510: real time      1.8555
    TRIAL :  cpu time      1.8531: real time      1.8581
    CORREC:  cpu time      3.3349: real time      3.3433
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6460: real time      7.6655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1250204E+01  (-0.1227901E+01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.1836225 magnetization       0.0459837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63942.69368398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.32283637
  PAW double counting   =     84913.24224476   -92399.25802765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21779.63628125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.45562913 eV

  energy without entropy =    -1000.45562913  energy(sigma->0) =    -1000.45562913


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




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


    POTLOK:  cpu time      0.4547: real time      0.4559
    SETDIJ:  cpu time      1.8535: real time      1.8580
    TRIAL :  cpu time      1.8442: real time      1.8490
    CORREC:  cpu time      3.2233: real time      3.2316
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5276: real time      7.5473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1238834E+01  (-0.6881334E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2629783 magnetization       0.0287192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63981.22933029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.27921979
  PAW double counting   =     84740.65424019   -92223.54673472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21748.41914101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.69446343 eV

  energy without entropy =    -1001.69446343  energy(sigma->0) =    -1001.69446343


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




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


    POTLOK:  cpu time      0.4559: real time      0.4571
    SETDIJ:  cpu time      1.8587: real time      1.8632
    TRIAL :  cpu time      1.8572: real time      1.8622
    CORREC:  cpu time      3.2010: real time      3.2090
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5251: real time      7.5446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6921284E+00  (-0.5345453E+00)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2941225 magnetization       0.0227833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63995.27021521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43308766
  PAW double counting   =     84652.27919005   -92131.85752636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21739.53841061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.38659187 eV

  energy without entropy =    -1002.38659187  energy(sigma->0) =    -1002.38659187


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




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


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8943: real time      1.8989
    TRIAL :  cpu time      1.8354: real time      1.8405
    CORREC:  cpu time      3.2620: real time      3.2702
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6022: real time      7.6218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5352945E+00  (-0.4636404E+00)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2234391 magnetization       0.0092916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64003.52045394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.85859654
  PAW double counting   =     84612.48613588   -92092.46247204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21731.85097539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.92188634 eV

  energy without entropy =    -1002.92188634  energy(sigma->0) =    -1002.92188634


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




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


    POTLOK:  cpu time      0.4570: real time      0.4582
    SETDIJ:  cpu time      1.8797: real time      1.8842
    TRIAL :  cpu time      1.8348: real time      1.8405
    CORREC:  cpu time      3.3800: real time      3.3886
    CHARGE:  cpu time      0.1525: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.7051: real time      7.7257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4639845E+00  (-0.5422816E+00)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.0301359 magnetization      -0.0306842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63991.63906968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.05021678
  PAW double counting   =     84597.59760264   -92075.02572491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.93617829
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.38587085 eV

  energy without entropy =    -1003.38587085  energy(sigma->0) =    -1003.38587085


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




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


    POTLOK:  cpu time      0.4594: real time      0.4606
    SETDIJ:  cpu time      1.9488: real time      1.9535
    TRIAL :  cpu time      1.8385: real time      1.8435
    CORREC:  cpu time      3.2584: real time      3.2667
    CHARGE:  cpu time      0.1515: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6575: real time      7.6774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5429556E+00  (-0.3830538E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      163.9395036 magnetization      -0.0780373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63951.40188891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.79715738
  PAW double counting   =     84580.87069823   -92047.91884577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21794.84322996
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1003.92882641 eV

  energy without entropy =    -1003.92882641  energy(sigma->0) =    -1003.92882641


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




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


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8610: real time      1.8655
    TRIAL :  cpu time      1.8884: real time      1.8936
    CORREC:  cpu time      3.2307: real time      3.2389
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.5926: real time      7.6124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3825085E+00  (-0.2710422E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      163.9997653 magnetization      -0.1200833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63925.17296857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.35117165
  PAW double counting   =     84570.17618453   -92031.64579915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21825.58720604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.31133496 eV

  energy without entropy =    -1004.31133496  energy(sigma->0) =    -1004.31133496


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




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


    POTLOK:  cpu time      0.4566: real time      0.4578
    SETDIJ:  cpu time      1.8956: real time      1.9002
    TRIAL :  cpu time      1.8648: real time      1.8697
    CORREC:  cpu time      3.2366: real time      3.2461
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6057: real time      7.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2706650E+00  (-0.2845749E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.1482445 magnetization      -0.1632545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63925.63561886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.33036267
  PAW double counting   =     84560.33111564   -92023.92176699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21823.25337500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.58199993 eV

  energy without entropy =    -1004.58199993  energy(sigma->0) =    -1004.58199993


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




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


    POTLOK:  cpu time      0.4574: real time      0.4586
    SETDIJ:  cpu time      1.8932: real time      1.8978
    TRIAL :  cpu time      1.8459: real time      1.8508
    CORREC:  cpu time      3.3090: real time      3.3181
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6581: real time      7.6786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2834121E+00  (-0.3669895E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.3493916 magnetization      -0.2034386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63939.43732276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.25147917
  PAW double counting   =     84522.97333579   -91988.74326401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21808.47692285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1004.86541205 eV

  energy without entropy =    -1004.86541205  energy(sigma->0) =    -1004.86541205


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




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


    POTLOK:  cpu time      0.4567: real time      0.4579
    SETDIJ:  cpu time      1.8681: real time      1.8726
    TRIAL :  cpu time      1.8454: real time      1.8504
    CORREC:  cpu time      3.2005: real time      3.2109
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5229: real time      7.5445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3682867E+00  (-0.2847304E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5245004 magnetization      -0.2063822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63961.41012295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4542.91177144
  PAW double counting   =     84452.15315305   -91916.00619050
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21790.44959238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.23369873 eV

  energy without entropy =    -1005.23369873  energy(sigma->0) =    -1005.23369873


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.9024: real time      1.9071
    TRIAL :  cpu time      1.8674: real time      1.8724
    CORREC:  cpu time      3.3065: real time      3.3148
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6908: real time      7.7106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2848343E+00  (-0.2057431E+00)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.6213185 magnetization      -0.1890758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63989.11933026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59264070
  PAW double counting   =     84416.37553579   -91880.23676715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21764.69789471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.51853303 eV

  energy without entropy =    -1005.51853303  energy(sigma->0) =    -1005.51853303


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




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


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.8627: real time      1.8672
    TRIAL :  cpu time      1.9314: real time      1.9364
    CORREC:  cpu time      3.2172: real time      3.2253
    CHARGE:  cpu time      0.1537: real time      0.1541
    --------------------------------------------
      LOOP:  cpu time      7.6213: real time      7.6409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2050909E+00  (-0.1781455E+00)
 number of electron     771.0000197 magnetization       1.0000000
 augmentation part      164.6107850 magnetization      -0.1763970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64009.67739300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.59613937
  PAW double counting   =     84416.31154794   -91879.83559303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21745.68560781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72362393 eV

  energy without entropy =    -1005.72362393  energy(sigma->0) =    -1005.72362393


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




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


    POTLOK:  cpu time      0.4663: real time      0.4675
    SETDIJ:  cpu time      1.8535: real time      1.8580
    TRIAL :  cpu time      1.9045: real time      1.9096
    CORREC:  cpu time      3.3900: real time      3.3986
    CHARGE:  cpu time      0.1530: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.7682: real time      7.7885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1775917E+00  (-0.1642460E+00)
 number of electron     771.0000197 magnetization       1.0000000
 augmentation part      164.5616013 magnetization      -0.1804872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64012.39339792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.53050349
  PAW double counting   =     84436.99150968   -91895.21751762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21748.37959591
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.90121567 eV

  energy without entropy =    -1005.90121567  energy(sigma->0) =    -1005.90121567


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




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


    POTLOK:  cpu time      0.4563: real time      0.4575
    SETDIJ:  cpu time      1.8868: real time      1.8913
    TRIAL :  cpu time      1.8337: real time      1.8388
    CORREC:  cpu time      3.2646: real time      3.2728
    CHARGE:  cpu time      0.1567: real time      0.1571
    --------------------------------------------
      LOOP:  cpu time      7.5989: real time      7.6188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1635894E+00  (-0.1318976E+00)
 number of electron     771.0000197 magnetization       1.0000000
 augmentation part      164.5457212 magnetization      -0.1955027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64006.20542406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84303150
  PAW double counting   =     84480.19069874   -91932.93539199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.52500184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.06480504 eV

  energy without entropy =    -1006.06480504  energy(sigma->0) =    -1006.06480504


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




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


    POTLOK:  cpu time      0.4683: real time      0.4695
    SETDIJ:  cpu time      1.9741: real time      1.9788
    TRIAL :  cpu time      1.8846: real time      1.8899
    CORREC:  cpu time      3.2190: real time      3.2273
    CHARGE:  cpu time      0.1514: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6983: real time      7.7186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314627E+00  (-0.8857627E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5416340 magnetization      -0.2062806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64002.02005921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.22527688
  PAW double counting   =     84529.55982728   -91980.93522336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21764.59337195
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.19626774 eV

  energy without entropy =    -1006.19626774  energy(sigma->0) =    -1006.19626774


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




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


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8735: real time      1.8780
    TRIAL :  cpu time      1.8940: real time      1.8991
    CORREC:  cpu time      3.2380: real time      3.2461
    CHARGE:  cpu time      0.1575: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.6235: real time      7.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8809726E-01  (-0.7956517E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5565605 magnetization      -0.2018397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63995.82708705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.76140074
  PAW double counting   =     84549.54487271   -91999.35522485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.97560917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.28436500 eV

  energy without entropy =    -1006.28436500  energy(sigma->0) =    -1006.28436500


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




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


    POTLOK:  cpu time      0.4781: real time      0.4793
    SETDIJ:  cpu time      1.8830: real time      1.8875
    TRIAL :  cpu time      2.0133: real time      2.0190
    CORREC:  cpu time      3.3533: real time      3.3630
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.8802: real time      7.9021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7889197E-01  (-0.6778389E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.6086972 magnetization      -0.1771795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63991.08296551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55571868
  PAW double counting   =     84546.20212827   -91994.12989632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.47552471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.36325697 eV

  energy without entropy =    -1006.36325697  energy(sigma->0) =    -1006.36325697


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




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


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8554: real time      1.8599
    TRIAL :  cpu time      1.8322: real time      1.8373
    CORREC:  cpu time      3.2417: real time      3.2501
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.5476: real time      7.5674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6721033E-01  (-0.4957241E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.6374979 magnetization      -0.1466603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -63995.71629382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.86634574
  PAW double counting   =     84533.92114662   -91982.35179236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.71715610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.43046730 eV

  energy without entropy =    -1006.43046730  energy(sigma->0) =    -1006.43046730


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




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


    POTLOK:  cpu time      0.4579: real time      0.4591
    SETDIJ:  cpu time      1.9290: real time      1.9337
    TRIAL :  cpu time      1.8987: real time      1.9038
    CORREC:  cpu time      3.2168: real time      3.2251
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6545: real time      7.6748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4906131E-01  (-0.3185581E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.6274830 magnetization      -0.1262233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64000.78594590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.20469499
  PAW double counting   =     84518.34832136   -91966.14156538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.67231630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.47952861 eV

  energy without entropy =    -1006.47952861  energy(sigma->0) =    -1006.47952861


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




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


    POTLOK:  cpu time      0.4565: real time      0.4577
    SETDIJ:  cpu time      1.9189: real time      1.9236
    TRIAL :  cpu time      1.8491: real time      1.8542
    CORREC:  cpu time      3.2905: real time      3.2987
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.6715: real time      7.6912

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3148960E-01  (-0.2534076E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.6108538 magnetization      -0.1135303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64002.19035760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.29237302
  PAW double counting   =     84510.66507351   -91956.51604509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.32934466
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.51101820 eV

  energy without entropy =    -1006.51101820  energy(sigma->0) =    -1006.51101820


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




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


    POTLOK:  cpu time      0.4651: real time      0.4663
    SETDIJ:  cpu time      1.8627: real time      1.8673
    TRIAL :  cpu time      2.0428: real time      2.0484
    CORREC:  cpu time      3.2608: real time      3.2692
    CHARGE:  cpu time      0.1515: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.7840: real time      7.8043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2495214E-01  (-0.2171747E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5750707 magnetization      -0.1049476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64004.80328622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.31683022
  PAW double counting   =     84518.03242098   -91963.21337036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.43584757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.53597034 eV

  energy without entropy =    -1006.53597034  energy(sigma->0) =    -1006.53597034


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




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


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8714: real time      1.8759
    TRIAL :  cpu time      1.8354: real time      1.8405
    CORREC:  cpu time      3.2348: real time      3.2429
    CHARGE:  cpu time      0.1591: real time      0.1595
    --------------------------------------------
      LOOP:  cpu time      7.5593: real time      7.5786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2116060E-01  (-0.1832366E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5365355 magnetization      -0.0938012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64004.19917172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.15624146
  PAW double counting   =     84530.71271698   -91974.60684647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.18735381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.55713094 eV

  energy without entropy =    -1006.55713094  energy(sigma->0) =    -1006.55713094


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




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


    POTLOK:  cpu time      0.4669: real time      0.4681
    SETDIJ:  cpu time      1.8633: real time      1.8678
    TRIAL :  cpu time      1.8526: real time      1.8577
    CORREC:  cpu time      3.2347: real time      3.2430
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5705: real time      7.5903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1788914E-01  (-0.1439259E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5273768 magnetization      -0.0791993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64001.85039684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.97623324
  PAW double counting   =     84539.04039494   -91981.14826786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.16026617
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.57502008 eV

  energy without entropy =    -1006.57502008  energy(sigma->0) =    -1006.57502008


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




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


    POTLOK:  cpu time      0.4589: real time      0.4601
    SETDIJ:  cpu time      1.8838: real time      1.8884
    TRIAL :  cpu time      1.8395: real time      1.8445
    CORREC:  cpu time      3.1957: real time      3.2040
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.5303: real time      7.5499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410236E-01  (-0.1082169E-01)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5246380 magnetization      -0.0685532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64003.46387223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.07582393
  PAW double counting   =     84540.97324585   -91982.74879147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.99281112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.58912244 eV

  energy without entropy =    -1006.58912244  energy(sigma->0) =    -1006.58912244


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




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


    POTLOK:  cpu time      0.4588: real time      0.4600
    SETDIJ:  cpu time      1.8980: real time      1.9027
    TRIAL :  cpu time      2.0874: real time      2.0931
    CORREC:  cpu time      3.1969: real time      3.2051
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.7954: real time      7.8156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065708E-01  (-0.8734344E-02)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.5259045 magnetization      -0.0661324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64005.08572051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.27892219
  PAW double counting   =     84533.00252030   -91973.90345139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.45933270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.59977951 eV

  energy without entropy =    -1006.59977951  energy(sigma->0) =    -1006.59977951


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




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


    POTLOK:  cpu time      0.4625: real time      0.4638
    SETDIJ:  cpu time      1.8584: real time      1.8629
    TRIAL :  cpu time      1.8333: real time      1.8394
    CORREC:  cpu time      3.2471: real time      3.2553
    CHARGE:  cpu time      0.1515: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5541: real time      7.5748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8679104E-02  (-0.7133276E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.5271298 magnetization      -0.0707071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64007.55473941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54755186
  PAW double counting   =     84523.64749652   -91963.73761688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.07843332
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.60845862 eV

  energy without entropy =    -1006.60845862  energy(sigma->0) =    -1006.60845862


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




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


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8768: real time      1.8814
    TRIAL :  cpu time      1.8660: real time      1.8712
    CORREC:  cpu time      3.2628: real time      3.2713
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.6163: real time      7.6363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7148047E-02  (-0.5615828E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.5080491 magnetization      -0.0769397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64010.84504541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79324250
  PAW double counting   =     84521.64259613   -91961.55735590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.21632659
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.61560666 eV

  energy without entropy =    -1006.61560666  energy(sigma->0) =    -1006.61560666


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




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


    POTLOK:  cpu time      0.4597: real time      0.4609
    SETDIJ:  cpu time      1.8754: real time      1.8799
    TRIAL :  cpu time      1.8346: real time      1.8396
    CORREC:  cpu time      3.2510: real time      3.2594
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5735: real time      7.5932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5628917E-02  (-0.5154631E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4811328 magnetization      -0.0785144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.10804545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82275980
  PAW double counting   =     84526.15512434   -91965.12901021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.92934669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.62123558 eV

  energy without entropy =    -1006.62123558  energy(sigma->0) =    -1006.62123558


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




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


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.9266: real time      1.9313
    TRIAL :  cpu time      2.0140: real time      2.0196
    CORREC:  cpu time      3.2629: real time      3.2712
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.8135: real time      7.8341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5150949E-02  (-0.4297560E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4535616 magnetization      -0.0731333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.31639694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78317818
  PAW double counting   =     84537.55560903   -91975.86113437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.35492505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.62638653 eV

  energy without entropy =    -1006.62638653  energy(sigma->0) =    -1006.62638653


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




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


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8494: real time      1.8538
    TRIAL :  cpu time      1.8328: real time      1.8399
    CORREC:  cpu time      3.2379: real time      3.2463
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5307: real time      7.5523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4246451E-02  (-0.2353303E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4520957 magnetization      -0.0704992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.59445286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75489526
  PAW double counting   =     84546.42319438   -91984.06273682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.71881556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63063298 eV

  energy without entropy =    -1006.63063298  energy(sigma->0) =    -1006.63063298


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




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


    POTLOK:  cpu time      0.4581: real time      0.4593
    SETDIJ:  cpu time      1.8606: real time      1.8652
    TRIAL :  cpu time      1.8356: real time      1.8405
    CORREC:  cpu time      3.1938: real time      3.2018
    CHARGE:  cpu time      0.1832: real time      0.1836
    --------------------------------------------
      LOOP:  cpu time      7.5324: real time      7.5517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2353641E-02  (-0.1417031E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4572237 magnetization      -0.0664454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.49925355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79084773
  PAW double counting   =     84541.19960093   -91978.50477098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.18669336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63298662 eV

  energy without entropy =    -1006.63298662  energy(sigma->0) =    -1006.63298662


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




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


    POTLOK:  cpu time      0.4750: real time      0.4762
    SETDIJ:  cpu time      1.8657: real time      1.8702
    TRIAL :  cpu time      1.8331: real time      1.8380
    CORREC:  cpu time      3.1961: real time      3.2045
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5229: real time      7.5423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1441587E-02  (-0.2268730E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4477659 magnetization      -0.0608025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64013.01863029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90568377
  PAW double counting   =     84535.75275236   -91973.36527875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.47623791
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63442821 eV

  energy without entropy =    -1006.63442821  energy(sigma->0) =    -1006.63442821


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




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


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.9016: real time      1.9063
    TRIAL :  cpu time      1.9152: real time      1.9205
    CORREC:  cpu time      3.1970: real time      3.2052
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6413: real time      7.6614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239927E-02  (-0.2431434E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4412467 magnetization      -0.0569830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64012.43246573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95484203
  PAW double counting   =     84525.18089830   -91962.05918842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.84803694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63666814 eV

  energy without entropy =    -1006.63666814  energy(sigma->0) =    -1006.63666814


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




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


    POTLOK:  cpu time      0.4565: real time      0.4591
    SETDIJ:  cpu time      1.8856: real time      1.8901
    TRIAL :  cpu time      1.8343: real time      1.8393
    CORREC:  cpu time      3.2775: real time      3.2857
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6062: real time      7.6273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2470994E-02  (-0.1988217E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4203029 magnetization      -0.0581321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64013.26704808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.00529671
  PAW double counting   =     84522.75294422   -91959.89243464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.80517995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.63913913 eV

  energy without entropy =    -1006.63913913  energy(sigma->0) =    -1006.63913913


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




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


    POTLOK:  cpu time      0.4673: real time      0.4685
    SETDIJ:  cpu time      1.8727: real time      1.8773
    TRIAL :  cpu time      1.8409: real time      1.8459
    CORREC:  cpu time      3.2712: real time      3.2794
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.6101: real time      7.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1997299E-02  (-0.1640412E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.4035811 magnetization      -0.0610793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.62079399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.88010885
  PAW double counting   =     84527.48736021   -91964.09768993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.85740418
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64113643 eV

  energy without entropy =    -1006.64113643  energy(sigma->0) =    -1006.64113643


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




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


    POTLOK:  cpu time      0.4744: real time      0.4757
    SETDIJ:  cpu time      1.8737: real time      1.8782
    TRIAL :  cpu time      1.8838: real time      1.8888
    CORREC:  cpu time      3.3049: real time      3.3133
    CHARGE:  cpu time      0.1840: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      7.7217: real time      7.7416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1705725E-02  (-0.1448264E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3879087 magnetization      -0.0637944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.40880267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79953656
  PAW double counting   =     84536.08275192   -91972.58325173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.10035886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64284215 eV

  energy without entropy =    -1006.64284215  energy(sigma->0) =    -1006.64284215


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




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


    POTLOK:  cpu time      0.5007: real time      0.5020
    SETDIJ:  cpu time      1.8691: real time      1.8748
    TRIAL :  cpu time      1.8920: real time      1.8971
    CORREC:  cpu time      3.2686: real time      3.2770
    CHARGE:  cpu time      0.1512: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6829: real time      7.7037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1538372E-02  (-0.1412008E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3793500 magnetization      -0.0657175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64011.52651696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78625667
  PAW double counting   =     84539.37572749   -91975.32273796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.52439239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64438053 eV

  energy without entropy =    -1006.64438053  energy(sigma->0) =    -1006.64438053


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




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


    POTLOK:  cpu time      0.4582: real time      0.4594
    SETDIJ:  cpu time      1.8716: real time      1.8763
    TRIAL :  cpu time      1.8363: real time      1.8413
    CORREC:  cpu time      3.2710: real time      3.2793
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.5896: real time      7.6094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543570E-02  (-0.1211115E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3715556 magnetization      -0.0667066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64013.08068670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89004221
  PAW double counting   =     84537.91267012   -91973.48935164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.44588068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64592410 eV

  energy without entropy =    -1006.64592410  energy(sigma->0) =    -1006.64592410


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




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


    POTLOK:  cpu time      0.4637: real time      0.4649
    SETDIJ:  cpu time      1.8783: real time      1.8830
    TRIAL :  cpu time      1.8346: real time      1.8395
    CORREC:  cpu time      3.2415: real time      3.2504
    CHARGE:  cpu time      0.1597: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.5789: real time      7.5992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283227E-02  (-0.1065072E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3643760 magnetization      -0.0661856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64013.98560980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98378058
  PAW double counting   =     84534.07297965   -91969.16113325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.12450711
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64720732 eV

  energy without entropy =    -1006.64720732  energy(sigma->0) =    -1006.64720732


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




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


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.8787: real time      1.8834
    TRIAL :  cpu time      1.8510: real time      1.8562
    CORREC:  cpu time      3.3251: real time      3.3335
    CHARGE:  cpu time      0.1662: real time      0.1666
    --------------------------------------------
      LOOP:  cpu time      7.6815: real time      7.7014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1172259E-02  (-0.1059775E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3513490 magnetization      -0.0641272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64014.55256955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.04094757
  PAW double counting   =     84532.62590458   -91967.50542508
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.82451970
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64837958 eV

  energy without entropy =    -1006.64837958  energy(sigma->0) =    -1006.64837958


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




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


    POTLOK:  cpu time      0.5170: real time      0.5183
    SETDIJ:  cpu time      1.9710: real time      1.9757
    TRIAL :  cpu time      1.8344: real time      1.8394
    CORREC:  cpu time      3.2452: real time      3.2535
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.7206: real time      7.7406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128769E-02  (-0.9374537E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3390203 magnetization      -0.0610974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64014.07710991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.01882040
  PAW double counting   =     84534.30973548   -91968.81992769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.64830925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64950835 eV

  energy without entropy =    -1006.64950835  energy(sigma->0) =    -1006.64950835


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




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


    POTLOK:  cpu time      0.4608: real time      0.4620
    SETDIJ:  cpu time      1.8907: real time      1.8953
    TRIAL :  cpu time      1.9220: real time      1.9270
    CORREC:  cpu time      3.2477: real time      3.2561
    CHARGE:  cpu time      0.1587: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      7.6807: real time      7.7007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9589372E-03  (-0.8233262E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3227057 magnetization      -0.0592587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64014.29623594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.00119943
  PAW double counting   =     84539.16346306   -91973.57316560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.51301086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65046729 eV

  energy without entropy =    -1006.65046729  energy(sigma->0) =    -1006.65046729


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




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


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.9065: real time      1.9111
    TRIAL :  cpu time      1.8361: real time      1.8410
    CORREC:  cpu time      3.2098: real time      3.2180
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.5841: real time      7.6037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8376650E-03  (-0.5834903E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3157250 magnetization      -0.0597344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64014.23721296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98293011
  PAW double counting   =     84542.41420050   -91976.27848184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.10002338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65130495 eV

  energy without entropy =    -1006.65130495  energy(sigma->0) =    -1006.65130495


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




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


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8828: real time      1.8874
    TRIAL :  cpu time      1.9284: real time      1.9336
    CORREC:  cpu time      3.2748: real time      3.2831
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.7107: real time      7.7306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5880381E-03  (-0.4604270E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3095278 magnetization      -0.0616577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.45849988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.04505304
  PAW double counting   =     84543.41419157   -91977.14171049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.07820984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65189299 eV

  energy without entropy =    -1006.65189299  energy(sigma->0) =    -1006.65189299


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




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


    POTLOK:  cpu time      0.5356: real time      0.5369
    SETDIJ:  cpu time      1.8827: real time      1.8874
    TRIAL :  cpu time      1.8783: real time      1.8835
    CORREC:  cpu time      3.2265: real time      3.2348
    CHARGE:  cpu time      0.1551: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6794: real time      7.6994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4694117E-03  (-0.3214465E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3060284 magnetization      -0.0630803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64016.17698058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10549207
  PAW double counting   =     84541.58546274   -91974.98046521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.75315403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65236240 eV

  energy without entropy =    -1006.65236240  energy(sigma->0) =    -1006.65236240


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




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


    POTLOK:  cpu time      0.4729: real time      0.4740
    SETDIJ:  cpu time      1.8900: real time      1.8946
    TRIAL :  cpu time      2.0029: real time      2.0083
    CORREC:  cpu time      3.3064: real time      3.3150
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.8254: real time      7.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3246802E-03  (-0.2499087E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.3027742 magnetization      -0.0635082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64016.56649254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14404570
  PAW double counting   =     84539.94866381   -91973.19421980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.55196687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65268708 eV

  energy without entropy =    -1006.65268708  energy(sigma->0) =    -1006.65268708


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




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


    POTLOK:  cpu time      0.4605: real time      0.4617
    SETDIJ:  cpu time      1.8766: real time      1.8813
    TRIAL :  cpu time      1.8610: real time      1.8661
    CORREC:  cpu time      3.2049: real time      3.2130
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5556: real time      7.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579421E-03  (-0.2158113E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2975930 magnetization      -0.0632920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64016.52599200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.14814924
  PAW double counting   =     84539.34032092   -91972.54046384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.64224197
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65294503 eV

  energy without entropy =    -1006.65294503  energy(sigma->0) =    -1006.65294503


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




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


    POTLOK:  cpu time      0.4609: real time      0.4621
    SETDIJ:  cpu time      1.8504: real time      1.8549
    TRIAL :  cpu time      1.8681: real time      1.8732
    CORREC:  cpu time      3.3338: real time      3.3424
    CHARGE:  cpu time      0.1814: real time      0.1819
    --------------------------------------------
      LOOP:  cpu time      7.6956: real time      7.7157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224912E-03  (-0.1494621E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2949237 magnetization      -0.0628821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.92407851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11545777
  PAW double counting   =     84539.33784312   -91972.39980213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.34987038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65316752 eV

  energy without entropy =    -1006.65316752  energy(sigma->0) =    -1006.65316752


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




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


    POTLOK:  cpu time      0.4812: real time      0.4824
    SETDIJ:  cpu time      1.9202: real time      1.9249
    TRIAL :  cpu time      1.8383: real time      1.8432
    CORREC:  cpu time      3.2511: real time      3.2595
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6442: real time      7.6638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456279E-03  (-0.7995443E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2928792 magnetization      -0.0625901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.74334840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09666672
  PAW double counting   =     84539.99207155   -91973.08109359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.48489204
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65331315 eV

  energy without entropy =    -1006.65331315  energy(sigma->0) =    -1006.65331315


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




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


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      1.8767: real time      1.8812
    TRIAL :  cpu time      1.9384: real time      1.9436
    CORREC:  cpu time      3.2334: real time      3.2418
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.6616: real time      7.6818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7723531E-04  (-0.6167947E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2921355 magnetization      -0.0621956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.60796269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08654230
  PAW double counting   =     84540.06203586   -91973.08350908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.67777939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65339038 eV

  energy without entropy =    -1006.65339038  energy(sigma->0) =    -1006.65339038


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8528: real time      1.8573
    TRIAL :  cpu time      1.8969: real time      1.9021
    CORREC:  cpu time      3.3294: real time      3.3380
    CHARGE:  cpu time      0.1519: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6913: real time      7.7113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6209854E-04  (-0.3614931E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2928831 magnetization      -0.0619840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.71320031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09151342
  PAW double counting   =     84539.92646750   -91972.91522277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.61029292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65345248 eV

  energy without entropy =    -1006.65345248  energy(sigma->0) =    -1006.65345248


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8537: real time      1.8583
    TRIAL :  cpu time      1.8645: real time      1.8696
    CORREC:  cpu time      3.3426: real time      3.3532
    CHARGE:  cpu time      0.1756: real time      0.1760
    --------------------------------------------
      LOOP:  cpu time      7.6965: real time      7.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3620730E-04  (-0.4870345E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2935794 magnetization      -0.0617280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.82634095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09974991
  PAW double counting   =     84539.78417220   -91972.79021567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.48813679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65348869 eV

  energy without entropy =    -1006.65348869  energy(sigma->0) =    -1006.65348869


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




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


    POTLOK:  cpu time      0.4630: real time      0.4641
    SETDIJ:  cpu time      1.9608: real time      1.9656
    TRIAL :  cpu time      1.8428: real time      1.8478
    CORREC:  cpu time      3.3127: real time      3.3212
    CHARGE:  cpu time      0.1515: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.7325: real time      7.7524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5050018E-04  (-0.5272420E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2956294 magnetization      -0.0617500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.85287687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10813618
  PAW double counting   =     84539.31083430   -91972.26104427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.52587114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65353919 eV

  energy without entropy =    -1006.65353919  energy(sigma->0) =    -1006.65353919


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




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


    POTLOK:  cpu time      0.4590: real time      0.4602
    SETDIJ:  cpu time      1.8493: real time      1.8538
    TRIAL :  cpu time      1.9163: real time      1.9216
    CORREC:  cpu time      3.2237: real time      3.2321
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6014: real time      7.6211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5289749E-04  (-0.4813876E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2956347 magnetization      -0.0621093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64016.11386073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.12266285
  PAW double counting   =     84539.37212156   -91972.40016408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.20163430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65359208 eV

  energy without entropy =    -1006.65359208  energy(sigma->0) =    -1006.65359208


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




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


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8807: real time      1.8853
    TRIAL :  cpu time      1.9533: real time      1.9588
    CORREC:  cpu time      3.2453: real time      3.2546
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.6923: real time      7.7137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4828293E-04  (-0.3811598E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2962003 magnetization      -0.0624675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.94999220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11292800
  PAW double counting   =     84539.49937449   -91972.48355082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.39968245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65364037 eV

  energy without entropy =    -1006.65364037  energy(sigma->0) =    -1006.65364037


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




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


    POTLOK:  cpu time      0.4595: real time      0.4607
    SETDIJ:  cpu time      1.8819: real time      1.8865
    TRIAL :  cpu time      1.8481: real time      1.8533
    CORREC:  cpu time      3.3329: real time      3.3414
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      7.6746: real time      7.6949

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3792428E-04  (-0.3177692E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2963616 magnetization      -0.0626259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.90216438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10403563
  PAW double counting   =     84539.98429344   -91973.02078662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.38633897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65367829 eV

  energy without entropy =    -1006.65367829  energy(sigma->0) =    -1006.65367829


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




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


    POTLOK:  cpu time      0.4588: real time      0.4604
    SETDIJ:  cpu time      1.8985: real time      1.9037
    TRIAL :  cpu time      1.8450: real time      1.8502
    CORREC:  cpu time      3.2699: real time      3.2784
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6248: real time      7.6459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3191351E-04  (-0.2924642E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2963301 magnetization      -0.0627357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.80010506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09498698
  PAW double counting   =     84540.14060027   -91973.19899322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.45748179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65371020 eV

  energy without entropy =    -1006.65371020  energy(sigma->0) =    -1006.65371020


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




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


    POTLOK:  cpu time      0.4627: real time      0.4639
    SETDIJ:  cpu time      1.8977: real time      1.9023
    TRIAL :  cpu time      1.8529: real time      1.8580
    CORREC:  cpu time      3.2826: real time      3.2911
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.6490: real time      7.6692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2964045E-04  (-0.9057087E-05)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968123 magnetization      -0.0628420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.67817363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08959841
  PAW double counting   =     84539.81782315   -91972.85868104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.59158934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65373985 eV

  energy without entropy =    -1006.65373985  energy(sigma->0) =    -1006.65373985


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




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


    POTLOK:  cpu time      0.4627: real time      0.4639
    SETDIJ:  cpu time      1.8588: real time      1.8634
    TRIAL :  cpu time      1.8814: real time      1.8866
    CORREC:  cpu time      3.2177: real time      3.2261
    EDDIAG:  cpu time      0.5359: real time      0.5377
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      8.1164: real time      8.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6555958E-05  (-0.7586675E-05)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968789 magnetization      -0.0630278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73908610
  Ewald energy   TEWEN  =     -5558.44864509
  -Hartree energ DENC   =    -64015.77751249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09555912
  PAW double counting   =     84539.72172892   -91972.79274309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.46806147
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65374640 eV

  energy without entropy =    -1006.65374640  energy(sigma->0) =    -1006.65374640


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


  average scaling for gradient   0.0273


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2841       2 -53.6535       3 -53.6190       4 -55.0645       5 -55.0359
       6 -50.9700       7 -51.6036       8 -50.9693       9 -51.7253      10-104.3988
      11-105.3119      12-105.3389      13-104.3835      14-106.1942      15-105.1971
      16-105.2124      17-105.7964      18-105.2383      19-105.2516      20-105.6631
      21-105.2077      22-105.2125      23-106.1712      24 -85.3666      25 -85.4025
      26 -86.5016      27 -84.9139      28 -85.4634      29 -85.5343      30 -84.9219
      31 -84.9564      32 -86.5415      33 -85.4241      34 -84.9191      35 -85.3269
      36 -84.9267      37 -84.9145      38-124.8029      39-123.2605      40-125.5063
      41-125.3780      42-127.4611      43-125.4051      44-125.0469      45-124.8870
      46-124.8183      47-123.2378      48-127.4046      49-125.3889      50-125.4197
      51-125.4203      52-125.3817      53-124.9488      54-125.0886      55-125.4700
      56-125.1098      57-123.0085      58-126.1882      59-125.3166      60-127.3197
      61-125.3296      62-125.4108      63-123.6412      64-125.0174      65-125.3122
      66-123.8649      67-125.3522      68-124.9884      69-126.1749      70-125.3459
      71-127.3299      72-125.1230      73-122.9681      74-125.1048      75-123.1516
      76-125.2904      77-126.2769      78-126.7436      79-126.7234      80-125.1152
      81-123.2479      82-123.3167      83-125.2473      84-126.2723      85-123.1692
      86-125.0891      87-125.6786      88-125.5560      89-126.0077      90-126.0129
      91-125.0985      92-125.9246      93-123.1870      94-125.6630      95-126.9642
      96-125.4656      97-123.5415      98-124.8859      99-125.0237     100-126.2581
     101-125.0121     102-126.3381     103-126.9116     104-124.8349     105-125.9224
     106-123.1767     107-125.5055     108-123.6182     109-125.6350
 
 
 
 E-fermi :   0.3111     XC(G=0):  -6.6126     alpha+bet : -6.0376

 Fermi energy:         0.3111000401

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0171      1.00000
      2    -140.9868      1.00000
      3    -139.6002      1.00000
      4    -139.5625      1.00000
      5    -137.6615      1.00000
      6    -137.5379      1.00000
      7    -136.9039      1.00000
      8    -136.9020      1.00000
      9    -113.5188      1.00000
     10    -107.0197      1.00000
     11    -106.9957      1.00000
     12    -106.6204      1.00000
     13    -106.4869      1.00000
     14    -106.1635      1.00000
     15    -106.1361      1.00000
     16    -106.0755      1.00000
     17    -106.0637      1.00000
     18    -106.0342      1.00000
     19    -106.0336      1.00000
     20    -106.0280      1.00000
     21    -106.0231      1.00000
     22    -105.2195      1.00000
     23    -105.2042      1.00000
     24     -95.2609      1.00000
     25     -95.2395      1.00000
     26     -95.2301      1.00000
     27     -95.2114      1.00000
     28     -95.2105      1.00000
     29     -95.1821      1.00000
     30     -93.8296      1.00000
     31     -93.8282      1.00000
     32     -93.7973      1.00000
     33     -93.7929      1.00000
     34     -93.7899      1.00000
     35     -93.7609      1.00000
     36     -91.9278      1.00000
     37     -91.8557      1.00000
     38     -91.8460      1.00000
     39     -91.8046      1.00000
     40     -91.7310      1.00000
     41     -91.7220      1.00000
     42     -91.1300      1.00000
     43     -91.1293      1.00000
     44     -91.1175      1.00000
     45     -91.1149      1.00000
     46     -91.1098      1.00000
     47     -91.1094      1.00000
     48     -69.4877      1.00000
     49     -69.4385      1.00000
     50     -69.4267      1.00000
     51     -66.7672      1.00000
     52     -66.7466      1.00000
     53     -66.7449      1.00000
     54     -66.7321      1.00000
     55     -66.7191      1.00000
     56     -66.7071      1.00000
     57     -66.3950      1.00000
     58     -66.3529      1.00000
     59     -66.2978      1.00000
     60     -66.2605      1.00000
     61     -66.2196      1.00000
     62     -66.1639      1.00000
     63     -65.9147      1.00000
     64     -65.9020      1.00000
     65     -65.8873      1.00000
     66     -65.8748      1.00000
     67     -65.8591      1.00000
     68     -65.8372      1.00000
     69     -65.8310      1.00000
     70     -65.8223      1.00000
     71     -65.8128      1.00000
     72     -65.8029      1.00000
     73     -65.8016      1.00000
     74     -65.7973      1.00000
     75     -65.7870      1.00000
     76     -65.7816      1.00000
     77     -65.7807      1.00000
     78     -65.7773      1.00000
     79     -65.7759      1.00000
     80     -65.7678      1.00000
     81     -65.7610      1.00000
     82     -65.7501      1.00000
     83     -65.7215      1.00000
     84     -65.7087      1.00000
     85     -65.7030      1.00000
     86     -65.6965      1.00000
     87     -64.9905      1.00000
     88     -64.9769      1.00000
     89     -64.9532      1.00000
     90     -64.9372      1.00000
     91     -64.9018      1.00000
     92     -64.8853      1.00000
     93     -26.1664      1.00000
     94     -25.8216      1.00000
     95     -25.1855      1.00000
     96     -25.0423      1.00000
     97     -24.8378      1.00000
     98     -24.7939      1.00000
     99     -24.7875      1.00000
    100     -24.7727      1.00000
    101     -24.4288      1.00000
    102     -24.4081      1.00000
    103     -24.3382      1.00000
    104     -24.2508      1.00000
    105     -24.2432      1.00000
    106     -24.2148      1.00000
    107     -24.1568      1.00000
    108     -23.8754      1.00000
    109     -23.7046      1.00000
    110     -23.3724      1.00000
    111     -23.1391      1.00000
    112     -23.0941      1.00000
    113     -23.0251      1.00000
    114     -22.9924      1.00000
    115     -22.9433      1.00000
    116     -22.9117      1.00000
    117     -22.9014      1.00000
    118     -22.8420      1.00000
    119     -22.4060      1.00000
    120     -22.4000      1.00000
    121     -22.3021      1.00000
    122     -22.2654      1.00000
    123     -22.2203      1.00000
    124     -22.1993      1.00000
    125     -22.1781      1.00000
    126     -22.1666      1.00000
    127     -22.1513      1.00000
    128     -22.1477      1.00000
    129     -22.1252      1.00000
    130     -22.0793      1.00000
    131     -22.0502      1.00000
    132     -22.0294      1.00000
    133     -21.9802      1.00000
    134     -21.9301      1.00000
    135     -21.9178      1.00000
    136     -21.7940      1.00000
    137     -21.7825      1.00000
    138     -21.7755      1.00000
    139     -21.7669      1.00000
    140     -21.7229      1.00000
    141     -21.6968      1.00000
    142     -21.6889      1.00000
    143     -21.6569      1.00000
    144     -21.6437      1.00000
    145     -21.6189      1.00000
    146     -21.6094      1.00000
    147     -21.6067      1.00000
    148     -21.5865      1.00000
    149     -21.4695      1.00000
    150     -21.4333      1.00000
    151     -20.5300      1.00000
    152     -20.4971      1.00000
    153     -20.4831      1.00000
    154     -20.4116      1.00000
    155     -19.9331      1.00000
    156     -19.8092      1.00000
    157     -19.6245      1.00000
    158     -19.5518      1.00000
    159     -19.3634      1.00000
    160     -19.3624      1.00000
    161     -19.2833      1.00000
    162     -19.2716      1.00000
    163     -19.1910      1.00000
    164     -19.1401      1.00000
    165     -14.7684      1.00000
    166     -13.8549      1.00000
    167     -13.5427      1.00000
    168     -13.1158      1.00000
    169     -12.9963      1.00000
    170     -12.7928      1.00000
    171     -12.5139      1.00000
    172     -12.4978      1.00000
    173     -12.0345      1.00000
    174     -11.9301      1.00000
    175     -11.9105      1.00000
    176     -11.7548      1.00000
    177     -11.6551      1.00000
    178     -11.6023      1.00000
    179     -11.4181      1.00000
    180     -11.3924      1.00000
    181     -11.0802      1.00000
    182     -10.8159      1.00000
    183     -10.4990      1.00000
    184     -10.4227      1.00000
    185     -10.3925      1.00000
    186     -10.2743      1.00000
    187     -10.2111      1.00000
    188     -10.0403      1.00000
    189      -9.9832      1.00000
    190      -9.9302      1.00000
    191      -9.7445      1.00000
    192      -9.7189      1.00000
    193      -9.6419      1.00000
    194      -9.6033      1.00000
    195      -9.5665      1.00000
    196      -9.5334      1.00000
    197      -9.4990      1.00000
    198      -9.4805      1.00000
    199      -9.3553      1.00000
    200      -9.3268      1.00000
    201      -9.2969      1.00000
    202      -9.2043      1.00000
    203      -9.0766      1.00000
    204      -9.0488      1.00000
    205      -8.9799      1.00000
    206      -8.9101      1.00000
    207      -8.8774      1.00000
    208      -8.8530      1.00000
    209      -8.7991      1.00000
    210      -8.7411      1.00000
    211      -8.6610      1.00000
    212      -8.6521      1.00000
    213      -8.5457      1.00000
    214      -8.5315      1.00000
    215      -8.5082      1.00000
    216      -8.4852      1.00000
    217      -8.3826      1.00000
    218      -8.3285      1.00000
    219      -8.3203      1.00000
    220      -8.2935      1.00000
    221      -8.2131      1.00000
    222      -8.2009      1.00000
    223      -8.0987      1.00000
    224      -7.9936      1.00000
    225      -7.9091      1.00000
    226      -7.8878      1.00000
    227      -7.7905      1.00000
    228      -7.5442      1.00000
    229      -7.4597      1.00000
    230      -7.4292      1.00000
    231      -7.3982      1.00000
    232      -7.1607      1.00000
    233      -7.1011      1.00000
    234      -7.0315      1.00000
    235      -7.0219      1.00000
    236      -6.9672      1.00000
    237      -6.9392      1.00000
    238      -6.9143      1.00000
    239      -6.8300      1.00000
    240      -6.7928      1.00000
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    248      -6.3822      1.00000
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    452       7.8523      0.00000
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    454       7.9059      0.00000
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    456       8.0036      0.00000
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    519      11.1127      0.00000
    520      11.2300      0.00000
 Fermi energy:         0.3111000401

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0174      1.00000
      2    -140.9862      1.00000
      3    -139.6001      1.00000
      4    -139.5625      1.00000
      5    -137.6612      1.00000
      6    -137.5379      1.00000
      7    -136.9039      1.00000
      8    -136.9020      1.00000
      9    -113.6001      1.00000
     10    -107.0194      1.00000
     11    -106.9956      1.00000
     12    -106.6204      1.00000
     13    -106.4868      1.00000
     14    -106.1635      1.00000
     15    -106.1360      1.00000
     16    -106.0755      1.00000
     17    -106.0637      1.00000
     18    -106.0342      1.00000
     19    -106.0335      1.00000
     20    -106.0279      1.00000
     21    -106.0230      1.00000
     22    -105.2195      1.00000
     23    -105.2042      1.00000
     24     -95.2610      1.00000
     25     -95.2396      1.00000
     26     -95.2301      1.00000
     27     -95.2111      1.00000
     28     -95.2110      1.00000
     29     -95.1821      1.00000
     30     -93.8295      1.00000
     31     -93.8281      1.00000
     32     -93.7974      1.00000
     33     -93.7929      1.00000
     34     -93.7899      1.00000
     35     -93.7608      1.00000
     36     -91.9276      1.00000
     37     -91.8552      1.00000
     38     -91.8456      1.00000
     39     -91.8046      1.00000
     40     -91.7310      1.00000
     41     -91.7220      1.00000
     42     -91.1300      1.00000
     43     -91.1292      1.00000
     44     -91.1175      1.00000
     45     -91.1149      1.00000
     46     -91.1098      1.00000
     47     -91.1094      1.00000
     48     -69.5202      1.00000
     49     -69.5071      1.00000
     50     -69.4997      1.00000
     51     -66.7670      1.00000
     52     -66.7465      1.00000
     53     -66.7441      1.00000
     54     -66.7318      1.00000
     55     -66.7189      1.00000
     56     -66.7072      1.00000
     57     -66.3949      1.00000
     58     -66.3526      1.00000
     59     -66.2977      1.00000
     60     -66.2604      1.00000
     61     -66.2198      1.00000
     62     -66.1638      1.00000
     63     -65.9146      1.00000
     64     -65.9018      1.00000
     65     -65.8868      1.00000
     66     -65.8747      1.00000
     67     -65.8590      1.00000
     68     -65.8370      1.00000
     69     -65.8312      1.00000
     70     -65.8222      1.00000
     71     -65.8128      1.00000
     72     -65.8028      1.00000
     73     -65.8014      1.00000
     74     -65.7968      1.00000
     75     -65.7868      1.00000
     76     -65.7815      1.00000
     77     -65.7808      1.00000
     78     -65.7771      1.00000
     79     -65.7760      1.00000
     80     -65.7680      1.00000
     81     -65.7608      1.00000
     82     -65.7500      1.00000
     83     -65.7214      1.00000
     84     -65.7084      1.00000
     85     -65.7030      1.00000
     86     -65.6962      1.00000
     87     -64.9902      1.00000
     88     -64.9769      1.00000
     89     -64.9529      1.00000
     90     -64.9368      1.00000
     91     -64.9020      1.00000
     92     -64.8851      1.00000
     93     -26.1626      1.00000
     94     -25.8174      1.00000
     95     -25.1820      1.00000
     96     -25.0398      1.00000
     97     -24.8353      1.00000
     98     -24.7928      1.00000
     99     -24.7873      1.00000
    100     -24.7725      1.00000
    101     -24.4288      1.00000
    102     -24.4080      1.00000
    103     -24.3342      1.00000
    104     -24.2506      1.00000
    105     -24.2432      1.00000
    106     -24.2148      1.00000
    107     -24.1568      1.00000
    108     -23.8698      1.00000
    109     -23.6996      1.00000
    110     -23.3671      1.00000
    111     -23.1322      1.00000
    112     -23.0923      1.00000
    113     -23.0157      1.00000
    114     -22.9907      1.00000
    115     -22.9430      1.00000
    116     -22.9113      1.00000
    117     -22.8993      1.00000
    118     -22.8403      1.00000
    119     -22.4036      1.00000
    120     -22.3998      1.00000
    121     -22.2939      1.00000
    122     -22.2649      1.00000
    123     -22.2170      1.00000
    124     -22.1991      1.00000
    125     -22.1772      1.00000
    126     -22.1662      1.00000
    127     -22.1504      1.00000
    128     -22.1462      1.00000
    129     -22.1252      1.00000
    130     -22.0785      1.00000
    131     -22.0495      1.00000
    132     -22.0283      1.00000
    133     -21.9799      1.00000
    134     -21.9301      1.00000
    135     -21.9177      1.00000
    136     -21.7939      1.00000
    137     -21.7825      1.00000
    138     -21.7747      1.00000
    139     -21.7664      1.00000
    140     -21.7221      1.00000
    141     -21.6968      1.00000
    142     -21.6889      1.00000
    143     -21.6568      1.00000
    144     -21.6436      1.00000
    145     -21.6189      1.00000
    146     -21.6095      1.00000
    147     -21.6066      1.00000
    148     -21.5864      1.00000
    149     -21.4695      1.00000
    150     -21.4333      1.00000
    151     -20.5224      1.00000
    152     -20.4949      1.00000
    153     -20.4831      1.00000
    154     -20.4116      1.00000
    155     -19.9237      1.00000
    156     -19.8092      1.00000
    157     -19.6238      1.00000
    158     -19.5518      1.00000
    159     -19.3634      1.00000
    160     -19.3624      1.00000
    161     -19.2834      1.00000
    162     -19.2716      1.00000
    163     -19.1911      1.00000
    164     -19.1401      1.00000
    165     -14.7657      1.00000
    166     -13.8525      1.00000
    167     -13.5393      1.00000
    168     -13.1156      1.00000
    169     -12.9961      1.00000
    170     -12.7895      1.00000
    171     -12.5117      1.00000
    172     -12.4963      1.00000
    173     -12.0342      1.00000
    174     -11.9294      1.00000
    175     -11.9099      1.00000
    176     -11.7536      1.00000
    177     -11.6548      1.00000
    178     -11.6022      1.00000
    179     -11.4147      1.00000
    180     -11.3924      1.00000
    181     -11.0756      1.00000
    182     -10.8127      1.00000
    183     -10.4982      1.00000
    184     -10.4197      1.00000
    185     -10.3910      1.00000
    186     -10.2729      1.00000
    187     -10.2099      1.00000
    188     -10.0368      1.00000
    189      -9.9816      1.00000
    190      -9.9286      1.00000
    191      -9.7430      1.00000
    192      -9.7184      1.00000
    193      -9.6411      1.00000
    194      -9.6023      1.00000
    195      -9.5653      1.00000
    196      -9.5324      1.00000
    197      -9.4979      1.00000
    198      -9.4798      1.00000
    199      -9.3549      1.00000
    200      -9.3261      1.00000
    201      -9.2959      1.00000
    202      -9.2033      1.00000
    203      -9.0753      1.00000
    204      -9.0483      1.00000
    205      -8.9794      1.00000
    206      -8.9077      1.00000
    207      -8.8771      1.00000
    208      -8.8521      1.00000
    209      -8.7979      1.00000
    210      -8.7407      1.00000
    211      -8.6606      1.00000
    212      -8.6491      1.00000
    213      -8.5447      1.00000
    214      -8.5311      1.00000
    215      -8.5076      1.00000
    216      -8.4841      1.00000
    217      -8.3823      1.00000
    218      -8.3284      1.00000
    219      -8.3201      1.00000
    220      -8.2931      1.00000
    221      -8.2125      1.00000
    222      -8.2002      1.00000
    223      -8.0983      1.00000
    224      -7.9934      1.00000
    225      -7.9026      1.00000
    226      -7.8850      1.00000
    227      -7.7806      1.00000
    228      -7.5389      1.00000
    229      -7.4564      1.00000
    230      -7.4267      1.00000
    231      -7.3952      1.00000
    232      -7.1566      1.00000
    233      -7.0891      1.00000
    234      -7.0288      1.00000
    235      -7.0188      1.00000
    236      -6.9666      1.00000
    237      -6.9369      1.00000
    238      -6.9127      1.00000
    239      -6.8255      1.00000
    240      -6.7899      1.00000
    241      -6.7159      1.00000
    242      -6.6754      1.00000
    243      -6.6069      1.00000
    244      -6.5492      1.00000
    245      -6.5275      1.00000
    246      -6.4394      1.00000
    247      -6.4246      1.00000
    248      -6.3813      1.00000
    249      -6.3745      1.00000
    250      -6.3271      1.00000
    251      -6.2995      1.00000
    252      -6.2862      1.00000
    253      -6.2676      1.00000
    254      -6.2078      1.00000
    255      -6.1675      1.00000
    256      -6.1451      1.00000
    257      -6.1283      1.00000
    258      -6.0755      1.00000
    259      -6.0631      1.00000
    260      -6.0524      1.00000
    261      -5.9940      1.00000
    262      -5.9852      1.00000
    263      -5.9746      1.00000
    264      -5.9352      1.00000
    265      -5.9163      1.00000
    266      -5.8640      1.00000
    267      -5.8471      1.00000
    268      -5.8259      1.00000
    269      -5.7937      1.00000
    270      -5.7737      1.00000
    271      -5.7495      1.00000
    272      -5.7020      1.00000
    273      -5.6892      1.00000
    274      -5.6614      1.00000
    275      -5.6473      1.00000
    276      -5.6444      1.00000
    277      -5.6251      1.00000
    278      -5.6081      1.00000
    279      -5.5860      1.00000
    280      -5.5724      1.00000
    281      -5.5617      1.00000
    282      -5.5396      1.00000
    283      -5.4901      1.00000
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    285      -5.4217      1.00000
    286      -5.4109      1.00000
    287      -5.3619      1.00000
    288      -5.3544      1.00000
    289      -5.3309      1.00000
    290      -5.2937      1.00000
    291      -5.2622      1.00000
    292      -5.2485      1.00000
    293      -5.2219      1.00000
    294      -5.1967      1.00000
    295      -5.1862      1.00000
    296      -5.1530      1.00000
    297      -5.1279      1.00000
    298      -5.1157      1.00000
    299      -5.1019      1.00000
    300      -5.0907      1.00000
    301      -5.0306      1.00000
    302      -5.0047      1.00000
    303      -4.9999      1.00000
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    305      -4.9326      1.00000
    306      -4.9030      1.00000
    307      -4.8774      1.00000
    308      -4.8571      1.00000
    309      -4.8460      1.00000
    310      -4.8039      1.00000
    311      -4.7932      1.00000
    312      -4.7202      1.00000
    313      -4.5712      1.00000
    314      -4.5094      1.00000
    315      -4.4705      1.00000
    316      -4.4565      1.00000
    317      -4.3877      1.00000
    318      -4.3321      1.00000
    319      -4.3005      1.00000
    320      -4.2218      1.00000
    321      -4.1924      1.00000
    322      -4.1691      1.00000
    323      -4.1371      1.00000
    324      -4.1228      1.00000
    325      -4.1048      1.00000
    326      -4.0875      1.00000
    327      -4.0612      1.00000
    328      -3.9905      1.00000
    329      -3.9844      1.00000
    330      -3.9545      1.00000
    331      -3.9326      1.00000
    332      -3.9172      1.00000
    333      -3.8904      1.00000
    334      -3.8856      1.00000
    335      -3.8630      1.00000
    336      -3.8309      1.00000
    337      -3.7961      1.00000
    338      -3.7652      1.00000
    339      -3.7399      1.00000
    340      -3.7157      1.00000
    341      -3.6844      1.00000
    342      -3.6317      1.00000
    343      -3.6283      1.00000
    344      -3.5916      1.00000
    345      -3.5798      1.00000
    346      -3.5632      1.00000
    347      -3.5113      1.00000
    348      -3.4971      1.00000
    349      -3.4746      1.00000
    350      -3.4657      1.00000
    351      -3.4435      1.00000
    352      -3.4190      1.00000
    353      -3.3960      1.00000
    354      -3.3893      1.00000
    355      -3.3621      1.00000
    356      -3.3539      1.00000
    357      -3.3196      1.00000
    358      -3.3036      1.00000
    359      -3.2972      1.00000
    360      -3.2625      1.00000
    361      -3.2390      1.00000
    362      -3.2010      1.00000
    363      -3.1889      1.00000
    364      -3.1327      1.00000
    365      -2.9418      1.00000
    366      -2.9181      1.00000
    367      -2.8824      1.00000
    368      -2.8412      1.00000
    369      -2.8334      1.00000
    370      -2.7592      1.00000
    371      -2.5448      1.00000
    372      -2.4720      1.00000
    373      -2.2926      1.00000
    374      -2.2133      1.00000
    375      -2.0124      1.00000
    376      -1.9872      1.00000
    377      -1.9129      1.00000
    378      -1.8799      1.00000
    379      -1.8745      1.00000
    380      -1.8660      1.00000
    381      -0.1095      1.00000
    382      -0.1055      1.00000
    383      -0.0956      1.00000
    384      -0.0480      1.00000
    385      -0.0409      1.00000
    386       1.3762      0.00000
    387       3.3997      0.00000
    388       4.1247      0.00000
    389       4.2226      0.00000
    390       4.5330      0.00000
    391       4.5724      0.00000
    392       4.7968      0.00000
    393       5.0042      0.00000
    394       5.0440      0.00000
    395       5.1039      0.00000
    396       5.1541      0.00000
    397       5.2822      0.00000
    398       5.3428      0.00000
    399       5.5110      0.00000
    400       5.5675      0.00000
    401       5.6550      0.00000
    402       5.7647      0.00000
    403       5.8143      0.00000
    404       5.8236      0.00000
    405       5.8942      0.00000
    406       5.9248      0.00000
    407       5.9843      0.00000
    408       6.0274      0.00000
    409       6.0999      0.00000
    410       6.1608      0.00000
    411       6.2351      0.00000
    412       6.3372      0.00000
    413       6.3971      0.00000
    414       6.4303      0.00000
    415       6.4913      0.00000
    416       6.5606      0.00000
    417       6.6224      0.00000
    418       6.6695      0.00000
    419       6.7246      0.00000
    420       6.7796      0.00000
    421       6.8200      0.00000
    422       6.8931      0.00000
    423       6.9554      0.00000
    424       6.9709      0.00000
    425       7.0386      0.00000
    426       7.0682      0.00000
    427       7.0825      0.00000
    428       7.1183      0.00000
    429       7.1728      0.00000
    430       7.1862      0.00000
    431       7.2113      0.00000
    432       7.2431      0.00000
    433       7.2811      0.00000
    434       7.3232      0.00000
    435       7.3473      0.00000
    436       7.3592      0.00000
    437       7.4108      0.00000
    438       7.4150      0.00000
    439       7.4576      0.00000
    440       7.5004      0.00000
    441       7.5268      0.00000
    442       7.5671      0.00000
    443       7.6004      0.00000
    444       7.6331      0.00000
    445       7.6693      0.00000
    446       7.7052      0.00000
    447       7.7274      0.00000
    448       7.7647      0.00000
    449       7.7888      0.00000
    450       7.8029      0.00000
    451       7.8426      0.00000
    452       7.8719      0.00000
    453       7.9130      0.00000
    454       7.9529      0.00000
    455       7.9982      0.00000
    456       8.0184      0.00000
    457       8.0548      0.00000
    458       8.0835      0.00000
    459       8.1150      0.00000
    460       8.1421      0.00000
    461       8.1844      0.00000
    462       8.2241      0.00000
    463       8.2469      0.00000
    464       8.2756      0.00000
    465       8.3529      0.00000
    466       8.3723      0.00000
    467       8.3949      0.00000
    468       8.4355      0.00000
    469       8.4720      0.00000
    470       8.4979      0.00000
    471       8.5323      0.00000
    472       8.5677      0.00000
    473       8.6409      0.00000
    474       8.6814      0.00000
    475       8.7039      0.00000
    476       8.7731      0.00000
    477       8.8037      0.00000
    478       8.8596      0.00000
    479       8.8998      0.00000
    480       8.9216      0.00000
    481       8.9659      0.00000
    482       8.9885      0.00000
    483       9.0113      0.00000
    484       9.1087      0.00000
    485       9.1254      0.00000
    486       9.1581      0.00000
    487       9.1946      0.00000
    488       9.2400      0.00000
    489       9.2700      0.00000
    490       9.3202      0.00000
    491       9.4318      0.00000
    492       9.4603      0.00000
    493       9.4936      0.00000
    494       9.5073      0.00000
    495       9.5486      0.00000
    496       9.6249      0.00000
    497       9.7399      0.00000
    498       9.7666      0.00000
    499       9.8056      0.00000
    500       9.8640      0.00000
    501       9.9076      0.00000
    502       9.9177      0.00000
    503      10.0191      0.00000
    504      10.0426      0.00000
    505      10.0798      0.00000
    506      10.1591      0.00000
    507      10.2233      0.00000
    508      10.2755      0.00000
    509      10.3451      0.00000
    510      10.4328      0.00000
    511      10.5132      0.00000
    512      10.6115      0.00000
    513      10.6568      0.00000
    514      10.7427      0.00000
    515      10.7911      0.00000
    516      10.8719      0.00000
    517      10.9791      0.00000
    518      11.0515      0.00000
    519      11.0993      0.00000
    520      11.4080      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.080  15.949 -16.268  -0.009  -0.021   0.029  -0.007  -0.020
 15.949   3.730  -6.566   0.000   0.006  -0.004  -0.000   0.007
-16.268  -6.566  15.462  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.919   0.006   0.020 -63.583   0.005
 -0.021   0.006  -0.010   0.006 -72.935  -0.027   0.005 -63.597
  0.029  -0.004   0.007   0.020  -0.027 -72.943   0.017  -0.023
 -0.007  -0.000  -0.002 -63.583   0.005   0.017 -55.498   0.004
 -0.020   0.007  -0.001   0.005 -63.597  -0.023   0.004 -55.508
  0.025  -0.003   0.005   0.017  -0.023 -63.604   0.014  -0.019
  0.003   0.004  -0.017   8.840   0.007   0.010   5.234   0.006
 -0.033  -0.006   0.044   0.007   8.827  -0.017   0.006   5.222
  0.014  -0.003   0.005   0.010  -0.017   8.829   0.008  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.007  -0.003   0.005  -0.024  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.027  -0.013   0.003  -0.023
 -0.030   0.007  -0.018   0.000   0.021  -0.024   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002  -0.000   0.024   0.001   0.000   0.023   0.000
  0.004  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.026  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.011  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.026   0.003  -0.001  -0.024   0.003
 -0.006  -0.000   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.001  -0.003  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.007  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.007  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.001   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.009  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.952 -16.306  -0.010  -0.014   0.026  -0.009  -0.012
 15.952   3.760  -6.469   0.001   0.004  -0.003   0.000   0.003
-16.306  -6.469  15.984  -0.004   0.008   0.002  -0.003   0.006
 -0.010   0.001  -0.004 -72.979   0.001   0.006 -63.639   0.001
 -0.014   0.004   0.008   0.001 -72.983  -0.003   0.001 -63.643
  0.026  -0.003   0.002   0.006  -0.003 -72.989   0.006  -0.004
 -0.009   0.000  -0.003 -63.639   0.001   0.006 -55.543   0.001
 -0.012   0.003   0.006   0.001 -63.643  -0.004   0.001 -55.547
  0.022  -0.002   0.003   0.006  -0.004 -63.648   0.006  -0.005
 -0.002   0.003  -0.005   8.723  -0.002  -0.012   5.145  -0.002
 -0.013  -0.003  -0.002  -0.002   8.731   0.021  -0.002   5.154
  0.008  -0.005   0.014  -0.012   0.021   8.729  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.003  -0.017  -0.006   0.001  -0.015  -0.005
  0.001  -0.001   0.003   0.003  -0.025  -0.012   0.003  -0.022
 -0.003  -0.011   0.016   0.001   0.019  -0.020   0.001   0.018
 -0.005  -0.002   0.003   0.005  -0.002   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.004  -0.010  -0.001
  0.000  -0.001  -0.000   0.013   0.003  -0.001   0.012   0.003
 -0.002   0.001   0.002  -0.002   0.018   0.008  -0.001   0.016
 -0.012   0.005   0.017  -0.001  -0.013   0.015  -0.001  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000   0.000  -0.001  -0.002   0.000  -0.000  -0.001
  0.004   0.001  -0.001   0.001  -0.002  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.003   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.003  -0.010   0.001   0.003
  0.000   0.000  -0.000   0.004   0.016  -0.002   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.044   0.149  -0.008   0.047  -0.159   0.008  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.044   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.042   0.009   0.003
 -0.001   0.149  -0.000  -0.005   2.000  -0.019   0.006  -0.025   0.021  -0.000   0.001  -0.000   0.003  -0.023   0.016   0.023
  0.000  -0.008   0.000  -0.001  -0.019   1.996   0.002   0.021  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.014   0.024
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.159   0.000   0.006  -0.025   0.021  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.017  -0.025
 -0.000   0.008  -0.000   0.002   0.021  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.042  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.016  -0.014  -0.010  -0.017   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.024  -0.003  -0.025  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.029  -0.015   0.011  -0.032   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.978  -0.001  -0.036   0.156  -0.037   0.039  -0.169   0.040  -0.001   0.005  -0.001   0.038   0.013  -0.013  -0.065
 -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.156  -0.000  -0.007   0.022  -0.004   0.007  -0.028   0.006  -0.000   0.000   0.000   0.003  -0.008   0.028  -0.011
 -0.000  -0.037   0.000  -0.001  -0.004  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.169   0.000   0.007  -0.028   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.040  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.013  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.028   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.065   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.013   0.000   0.004  -0.005  -0.010  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0088: real time      0.0088
    FORNL :  cpu time      0.2721: real time      0.2729
    STRESS:  cpu time      3.1966: real time      3.2054
    FORCOR:  cpu time      0.4380: real time      0.4394
    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   982.73909   982.73909   982.73909
  Ewald   -1423.19030 -1059.99035 -3075.60950  -928.73190 -1210.55497 -1462.14266
  Hartree 21642.76404 22095.67925 20277.35020  -849.64464 -1064.46997 -1413.19659
  E(xc)   -4580.97458 -4580.39327 -4580.00281    -0.09337    -0.00756    -0.25603
  Local  -35587.25257-36412.68988-32576.69171  1777.49413  2276.67279  2874.38793
  n-local   434.39303   420.32570   416.08946    -1.32307    -0.98811     2.74339
  augment  3755.97601  3758.59439  3758.72232    -0.06993    -0.49556    -0.55928
  Kinetic 14775.54306 14795.90050 14797.28085     1.93817     0.23405    -1.24426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00222     0.16542    -0.12212    -0.43061     0.39068    -0.26751
  in kB      -0.00153     0.11379    -0.08400    -0.29619     0.26873    -0.18401
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.24
      direct lattice vectors                 reciprocal lattice vectors
    13.594858648  0.044795192  0.085650307     0.073419799  0.041949974 -0.000127789
    -6.757508471 11.826423995 -0.130990841    -0.000282513  0.084402733  0.000699191
     0.093441726 -0.119486354 14.461531148    -0.000437397  0.000516056  0.069156061

  length of vectors
    13.595202251 13.621504464 14.462326628     0.084559349  0.084406102  0.069159370


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.106E+01 -.107E+01 0.578E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.899E+02 -.193E+03   -.737E+01 0.219E+00 -.242E+01
   -.320E+03 0.937E+02 -.244E+03   0.312E+03 -.935E+02 0.241E+03   0.764E+01 -.143E+00 0.256E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.116E+01 -.233E+01 -.187E+01
   0.202E+03 0.218E+03 -.215E+02   -.201E+03 -.221E+03 0.194E+02   -.116E+01 0.255E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.512E+02 0.237E+03 0.248E+03   0.701E+00 -.684E+00 -.333E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.706E+01 -.166E+01 0.537E+00
   0.423E+02 0.278E+03 0.237E+03   -.410E+02 -.279E+03 -.237E+03   -.135E+01 0.693E+00 0.270E+00
   -.281E+03 -.787E+02 0.115E+03   0.288E+03 0.761E+02 -.113E+03   -.685E+01 0.258E+01 -.132E+01
   -.208E+03 -.610E+02 0.111E+03   0.212E+03 0.628E+02 -.117E+03   -.342E+01 -.173E+01 0.595E+01
   -.868E+02 0.196E+03 0.220E+03   0.840E+02 -.196E+03 -.212E+03   0.281E+01 0.337E+00 -.789E+01
   0.922E+02 -.262E+03 -.299E+03   -.898E+02 0.263E+03 0.291E+03   -.238E+01 -.962E+00 0.731E+01
   0.218E+03 0.900E+02 -.172E+03   -.221E+03 -.921E+02 0.178E+03   0.323E+01 0.203E+01 -.569E+01
   0.338E+02 0.233E+03 0.224E+03   -.373E+02 -.233E+03 -.224E+03   0.351E+01 -.936E+00 -.312E+00
   -.244E+03 -.191E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.712E+01 0.522E+01 -.157E+01
   0.196E+02 0.359E+03 0.124E+03   -.113E+02 -.358E+03 -.127E+03   -.827E+01 -.323E+00 0.367E+01
   0.389E+02 -.306E+00 -.176E+03   -.357E+02 -.573E+01 0.183E+03   -.320E+01 0.605E+01 -.615E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.431E+00 0.172E+01 0.105E+02
   0.277E+03 -.863E+02 0.248E+03   -.277E+03 0.878E+02 -.238E+03   -.179E+00 -.156E+01 -.105E+02
   0.203E+03 -.235E+02 0.102E+03   -.207E+03 0.301E+02 -.109E+03   0.365E+01 -.658E+01 0.636E+01
   -.206E+02 -.344E+03 -.133E+03   0.124E+02 0.344E+03 0.138E+03   0.824E+01 -.286E+00 -.435E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.678E+01 -.568E+01 0.191E+01
   -.607E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.339E+01 0.927E+00 0.645E+00
   0.142E+03 0.344E+02 -.532E+02   -.141E+03 -.306E+02 0.525E+02   -.699E+00 -.391E+01 0.760E+00
   0.900E+02 0.787E+02 -.658E+02   -.871E+02 -.837E+02 0.640E+02   -.297E+01 0.510E+01 0.199E+01
   -.623E+02 -.151E+03 -.133E+02   0.665E+02 0.152E+03 0.935E+01   -.432E+01 -.906E+00 0.397E+01
   0.986E+02 -.710E+02 0.108E+03   -.986E+02 0.716E+02 -.107E+03   0.784E-01 -.508E+00 -.177E+01
   0.904E+02 -.754E+02 0.603E+02   -.904E+02 0.745E+02 -.664E+02   0.551E-01 0.107E+01 0.628E+01
   -.468E+02 -.447E+01 -.815E+02   0.467E+02 0.570E+01 0.876E+02   0.226E+00 -.137E+01 -.631E+01
   -.118E+03 0.697E+02 -.812E+02   0.118E+03 -.703E+02 0.796E+02   0.758E-01 0.544E+00 0.166E+01
   -.540E+02 0.771E+02 -.141E+03   0.569E+02 -.737E+02 0.139E+03   -.308E+01 -.358E+01 0.233E+01
   0.113E+03 0.115E+03 0.122E+03   -.118E+03 -.116E+03 -.118E+03   0.446E+01 0.102E+01 -.362E+01
   -.907E+02 -.567E+02 0.110E+03   0.879E+02 0.616E+02 -.108E+03   0.290E+01 -.512E+01 -.216E+01
   -.180E+02 0.133E+03 0.963E+02   0.175E+02 -.130E+03 -.995E+02   0.421E+00 -.295E+01 0.333E+01
   -.138E+03 -.368E+02 0.484E+02   0.137E+03 0.331E+02 -.477E+02   0.702E+00 0.386E+01 -.836E+00
   0.595E+02 -.789E+02 0.120E+03   -.623E+02 0.753E+02 -.118E+03   0.301E+01 0.370E+01 -.236E+01
   0.113E+02 -.143E+03 -.116E+03   -.106E+02 0.140E+03 0.119E+03   -.645E+00 0.307E+01 -.349E+01
   -.178E+03 0.256E+02 -.228E+03   0.192E+03 -.597E+02 0.235E+03   -.142E+02 0.342E+02 -.661E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.241E+01
   0.127E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.714E+02 -.138E+03 0.268E+03   0.965E+02 0.133E+03 -.283E+03   -.251E+02 0.569E+01 0.148E+02
   0.259E+03 0.409E+02 0.316E+03   -.265E+03 -.283E+02 -.338E+03   0.559E+01 -.126E+02 0.218E+02
   0.557E+01 -.963E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.141E+02
   0.292E+02 -.364E+02 -.159E+03   -.377E+02 0.390E+02 0.162E+03   0.856E+01 -.258E+01 -.328E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.681E+01
   0.195E+03 -.223E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.158E+01
   -.209E+03 -.916E+02 -.124E+03   0.215E+03 0.789E+02 0.145E+03   -.627E+01 0.127E+02 -.216E+02
   -.534E+02 -.901E+02 0.239E+03   0.714E+02 0.718E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.799E+02 0.648E+02 -.267E+03   -.986E+02 -.472E+02 0.290E+03   0.188E+02 -.176E+02 -.229E+02
   -.196E+02 0.127E+03 0.295E+03   -.662E+01 -.139E+03 -.313E+03   0.264E+02 0.115E+02 0.178E+02
   0.456E+02 0.133E+03 -.230E+03   -.706E+02 -.127E+03 0.245E+03   0.251E+02 -.587E+01 -.156E+02
   -.517E+01 0.538E+02 0.142E+03   0.133E+02 -.572E+02 -.146E+03   -.823E+01 0.337E+01 0.455E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.919E+02 0.152E+03 0.220E+03   0.712E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.242E+02   0.136E+03 0.229E+03 -.117E+02   0.136E+02 -.190E+02 -.125E+02
   -.997E+02 -.921E+02 -.211E+03   0.986E+02 0.918E+02 0.225E+03   0.114E+01 0.208E+00 -.140E+02
   0.410E+03 -.700E+02 0.173E+03   -.439E+03 0.559E+02 -.175E+03   0.286E+02 0.142E+02 0.283E+01
   -.101E+03 0.317E+03 0.221E+02   0.123E+03 -.329E+03 -.853E+01   -.229E+02 0.117E+02 -.136E+02
   -.316E+03 -.337E+03 0.143E+03   0.324E+03 0.366E+03 -.138E+03   -.769E+01 -.290E+02 -.470E+01
   0.369E+03 0.835E+01 0.519E+02   -.397E+03 -.272E+02 -.400E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.116E+01
   0.472E+03 0.569E+02 -.127E+03   -.495E+03 -.616E+02 0.135E+03   0.234E+02 0.467E+01 -.784E+01
   -.235E+02 0.370E+03 -.167E+03   0.408E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.256E+02
   0.774E+02 -.328E+03 0.185E+02   -.999E+02 0.340E+03 -.327E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.267E+01 0.339E+02   0.368E+03 0.650E+01 -.418E+02   -.222E+02 -.389E+01 0.792E+01
   0.244E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.368E+02 -.128E+02 -.864E+00
   0.225E+02 -.363E+03 0.146E+03   -.403E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.692E+02 -.188E+03   0.445E+03 -.549E+02 0.191E+03   -.288E+02 -.143E+02 -.309E+01
   -.374E+03 0.193E+02 -.178E+02   0.401E+03 0.192E+00 0.663E+01   -.276E+02 -.195E+02 0.112E+02
   0.380E+03 0.298E+03 -.134E+01   -.387E+03 -.327E+03 -.358E+01   0.732E+01 0.292E+02 0.492E+01
   0.133E+03 0.204E+03 -.410E+02   -.119E+03 -.223E+03 0.282E+02   -.133E+02 0.191E+02 0.127E+02
   0.883E+02 0.124E+03 0.179E+03   -.868E+02 -.124E+03 -.192E+03   -.149E+01 0.337E+00 0.132E+02
   0.984E+02 -.324E+03 -.263E+03   -.783E+02 0.346E+03 0.275E+03   -.202E+02 -.219E+02 -.122E+02
   -.889E+02 -.284E+03 -.391E+03   0.941E+02 0.296E+03 0.411E+03   -.511E+01 -.123E+02 -.206E+02
   0.219E+03 0.163E+03 -.277E+03   -.245E+03 -.150E+03 0.297E+03   0.266E+02 -.133E+02 -.200E+02
   0.244E+02 0.165E+03 0.365E+03   -.485E+02 -.171E+03 -.392E+03   0.242E+02 0.622E+01 0.265E+02
   0.166E+02 -.227E+03 0.411E+03   -.145E+02 0.224E+03 -.441E+03   -.211E+01 0.285E+01 0.302E+02
   0.671E+01 0.260E+03 -.303E+03   -.943E+01 -.257E+03 0.333E+03   0.271E+01 -.278E+01 -.298E+02
   -.112E+03 0.294E+03 0.222E+03   0.918E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.115E+02
   0.188E+03 -.501E+02 -.414E+03   -.193E+03 0.594E+02 0.435E+03   0.551E+01 -.928E+01 -.205E+02
   -.173E+03 0.790E+02 0.369E+03   0.179E+03 -.884E+02 -.389E+03   -.657E+01 0.948E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.266E+02 0.134E+02 0.204E+02
   -.253E+02 -.212E+03 -.261E+03   0.495E+02 0.219E+03 0.286E+03   -.243E+02 -.707E+01 -.253E+02
   0.775E+02 0.306E+03 0.374E+03   -.823E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.379E+02 0.303E+03   -.225E+03 0.624E+02 -.319E+03   -.271E+01 -.246E+02 0.166E+02
   -.315E+02 -.816E+02 -.324E+03   0.229E+02 0.602E+02 0.342E+03   0.868E+01 0.215E+02 -.175E+02
   0.134E+03 -.487E-01 0.261E+03   -.124E+03 0.203E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.959E+01 -.521E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.965E+02 0.118E+03 0.400E+03   0.116E+02 0.495E+01 -.212E+02
   -.244E+03 0.490E+02 -.275E+03   0.242E+03 -.734E+02 0.292E+03   0.263E+01 0.245E+02 -.174E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.828E+01
   0.162E+03 -.397E+03 0.629E+02   -.168E+03 0.418E+03 -.657E+02   0.624E+01 -.206E+02 0.283E+01
   0.142E+03 0.268E+03 -.197E+02   -.143E+03 -.283E+03 -.224E+01   0.124E+01 0.146E+02 0.219E+02
   -.209E+03 -.135E+03 -.135E+03   0.219E+03 0.139E+03 0.130E+03   -.983E+01 -.410E+01 0.475E+01
   0.160E+03 0.219E+03 -.786E+02   -.171E+03 -.222E+03 0.538E+02   0.109E+02 0.363E+01 0.248E+02
   0.326E+03 0.298E+03 0.696E+02   -.343E+03 -.310E+03 -.791E+02   0.174E+02 0.124E+02 0.952E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.877E+02   -.224E+02 -.153E+00 0.229E+02
   -.388E+03 -.406E+02 -.494E+02   0.410E+03 0.465E+02 0.257E+02   -.222E+02 -.591E+01 0.238E+02
   0.914E+02 -.259E+03 -.289E+02   -.977E+02 0.270E+03 0.125E+01   0.632E+01 -.112E+02 0.279E+02
   0.370E+03 0.345E+02 0.661E+02   -.393E+03 -.405E+02 -.425E+02   0.233E+02 0.607E+01 -.236E+02
   0.634E+02 0.233E+03 0.104E+03   -.596E+02 -.243E+03 -.762E+02   -.387E+01 0.105E+02 -.278E+02
   0.273E+03 0.314E+02 0.197E+03   -.283E+03 -.340E+02 -.192E+03   0.107E+02 0.265E+01 -.476E+01
   0.316E+03 -.346E+02 0.771E+02   -.338E+03 0.346E+02 -.537E+02   0.216E+02 0.309E-02 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.243E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.532E+02   0.177E+03 -.444E+03 0.564E+02   -.627E+01 0.201E+02 -.312E+01
   -.159E+03 -.211E+03 0.105E+03   0.170E+03 0.214E+03 -.804E+02   -.112E+02 -.295E+01 -.247E+02
   -.291E+03 -.317E+03 -.139E+03   0.308E+03 0.330E+03 0.149E+03   -.163E+02 -.132E+02 -.973E+01
   -.147E+03 -.270E+03 0.433E+02   0.149E+03 0.284E+03 -.216E+02   -.228E+01 -.145E+02 -.217E+02
 -----------------------------------------------------------------------------------------------
   -.309E+01 0.381E+01 -.411E+01   -.284E-13 0.966E-12 0.522E-12   0.315E+01 -.425E+01 0.411E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77459      4.85898     10.20067        -0.008938     -0.013220      0.076291
     -1.24351      2.61226     12.82718         0.046548     -0.012800     -0.022836
      8.15359      9.13044      1.53383        -0.053803     -0.007044      0.021585
      3.04473      7.86179      7.92239         0.013284      0.026733      0.018666
      3.87303      3.93770      6.42560         0.026960     -0.018225     -0.045799
     -1.21251     10.42263     11.24510        -0.013731      0.016834      0.000246
      4.92665      9.07381      1.39476        -0.001755     -0.004761      0.001132
      8.10728      1.33987      3.14480        -0.009021     -0.011473     -0.005576
      1.97945      2.67238     12.96161         0.009681      0.026812     -0.052370
     -3.62853     11.62009     13.00795        -0.013120      0.003528      0.006284
      5.42516      8.93551     12.80369        -0.000636      0.002859      0.012111
      1.48810      2.82520      1.56355         0.003709     -0.006440     -0.014527
     10.54759      0.13307      1.39689         0.010338     -0.015778     -0.000908
     -1.46638      5.21297      7.96305        -0.024927     -0.007216     -0.004141
      9.63746      3.94018      3.26821        -0.004786      0.007839      0.003115
      5.07797      1.10286      3.28617        -0.010854      0.000422      0.000127
      1.70616      5.12597     11.18215        -0.013272      0.016532      0.006128
      8.40689      1.14041      6.23764         0.003546      0.010484      0.000605
     -1.50350     10.66187      8.16101        -0.013946     -0.006505     -0.011088
      5.20245      6.62238      3.15602        -0.003209      0.007413     -0.010425
      1.81598     10.62329     11.08425         0.005315      0.002641      0.006898
     -2.73273      7.81587     11.10265        -0.007318     -0.005872     -0.007075
      8.39414      6.58138      6.40317         0.011908      0.004994     -0.008707
     -1.39142      5.06819     11.14938         0.100241     -0.015718      0.013277
      5.31019      1.31114      6.51323         0.021619     -0.051326      0.040478
      5.32412      6.64591      6.39411         0.053646      0.008858     -0.184053
     -3.01361      7.90168      8.03623         0.030799      0.074224     -0.052940
      3.64705      3.87397      3.27822         0.116860      0.061932     -0.033729
      3.27189      7.88153     11.06964         0.050633     -0.071412      0.060822
      9.91869      3.89170      6.35187         0.019284     -0.060249      0.021097
     -4.05844     11.81397      1.69958         0.027696     -0.015553     -0.015342
      1.58322      5.16112      7.93389        -0.098819     -0.037678      0.175957
      1.59189     10.47418      7.86041        -0.075534      0.062079     -0.084539
     -5.07410      8.97487     12.96291        -0.118201      0.043703      0.027784
      8.31754      6.68953      3.21815        -0.080741     -0.010532     -0.037839
     10.95357     -0.06579     12.68960         0.015384     -0.014486      0.043143
     11.99056      2.78357      1.41331         0.007047     -0.040577     -0.023512
     11.92082      1.27733      1.54020         0.000411      0.014049      0.003566
     -1.34254      8.79687     11.08144        -0.005583     -0.010179      0.001359
      0.02833      5.38245     11.60248        -0.048244     -0.009948     -0.001707
     -1.93243      6.85864      7.68362         0.022128     -0.041534     -0.020784
      2.14044      6.56145      7.52977         0.033561      0.045910     -0.025837
      6.77384      1.52462      6.83239         0.002875      0.001404      0.004902
      5.17333     10.61430     12.31236         0.001976     -0.010833     -0.006759
      6.58501      9.14843      1.54392         0.068036      0.004040      0.003624
     -5.00554     10.48200     12.84042         0.007488     -0.005993     -0.004051
      8.23873      2.96918      3.27539         0.005752      0.010734      0.001551
      4.78082      5.23944      6.79361        -0.030404     -0.048662      0.024806
      4.41693      2.67007      2.81253        -0.011903     -0.001058      0.001741
      2.47618      9.05550     11.56291        -0.031070      0.053788      0.010815
      0.12422     10.27609      7.54661         0.046053      0.000243      0.012873
      8.84660      4.93929      6.71481        -0.026741      0.043248      0.010221
      0.32659      2.57849     12.78727        -0.060084     -0.000019     -0.014674
      1.74104      1.15032      2.06879        -0.022934      0.034196      0.007294
      6.89414      6.37829      2.78272         0.034346      0.006889      0.003187
     10.97677      3.52545      2.24117        -0.029850      0.025994      0.014517
     -2.26663     10.90785     12.33580         0.014583     -0.009417     -0.005221
     -1.86181      3.74353     11.81807        -0.004968     -0.021264      0.000561
     11.15983      4.11797      7.21501         0.021933      0.007995      0.011147
      4.46180      7.69259      7.14602        -0.063204      0.042853      0.057594
      4.69391      0.17610      7.29213         0.005220      0.013690     -0.009051
      4.71237      7.92529     11.52810        -0.035306     -0.004666     -0.017413
      4.45148      7.89247      2.36385         0.000869     -0.007179      0.014615
     -2.93160     11.78926      2.72079         0.003928      0.005573      0.008628
     -4.23993      7.68335      7.15007        -0.030169     -0.011335     -0.020784
      2.45908      3.84336     11.96387         0.013676     -0.035739      0.020937
      2.21073      3.84907      2.81676        -0.072787     -0.011872     -0.026457
      3.06259     11.76120     11.54641        -0.037397     -0.005593     -0.030077
      8.78439      8.01391      2.54688         0.004141      0.035832     -0.023518
      2.20847     11.62530      7.10631        -0.002925     -0.022481      0.014227
      2.44813      4.11321      7.19074         0.032489     -0.023525     -0.017474
     -4.06981      8.22988     12.12984         0.072352     -0.044695     -0.060916
      9.18148      0.83569      2.07767        -0.007918      0.008038      0.002646
     -0.20716      3.22877      1.65411         0.019452      0.006427      0.001634
      0.27619     10.83710     11.70489         0.010366     -0.003104     -0.000876
     -2.35237      6.15018     11.56500        -0.041789      0.051728      0.016370
      0.19110      5.05069      7.38461         0.049773      0.008238     -0.004213
      2.32460      9.16436      7.33158         0.039940     -0.067299      0.001751
      4.57297      2.62778      7.01641        -0.026550      0.049698     -0.000357
      7.11949      8.52999     12.73254         0.051235      0.014807      0.007650
      4.33760     10.46805      1.86497        -0.008569      0.021724      0.002511
      2.59907      1.28393     12.52099         0.011123     -0.013860     -0.009315
      9.27234      5.60549      2.79335         0.023867     -0.038681     -0.012157
      6.71960      6.77005      6.92366         0.006562     -0.005104      0.014783
      6.62592      0.90487      2.67939         0.007763      0.006526     -0.007882
     -2.47975      9.28567      7.72767        -0.007131     -0.033452      0.012180
      2.60154      6.58743     11.44540         0.006636      0.031172      0.008924
      4.35179      5.14236      2.88825        -0.041975     -0.063481      0.001481
     11.74743      1.24832     12.39820         0.019981      0.032808     -0.009501
     -4.87477     10.51136      1.96918        -0.007690     -0.012222      0.004071
      9.38588      2.51187      6.68078        -0.001685      0.014926     -0.013906
     11.75539      3.04964     14.37817         0.002812     -0.001575     -0.001522
     -1.50889     11.08537      9.78978         0.002280     -0.002802      0.014074
     -1.42970      4.81602      9.64809        -0.001428      0.013894     -0.047643
      3.32232      7.94418      9.48776        -0.019521     -0.009217     -0.075502
      5.01305      1.19122      5.04418        -0.000652      0.003066     -0.038458
      4.72407      8.61696     14.31378         0.003040      0.003028     -0.012306
     -3.50131     11.80210      0.30165        -0.013465      0.001685      0.016283
     10.32027      4.04726      4.89303        -0.000294      0.006230     -0.041546
      5.16135      6.85598      4.92216         0.004003     -0.025930      0.150614
     -3.43900      7.72810      9.48575        -0.000422     -0.016702      0.062757
      1.69378      4.94559      9.41011        -0.008470      0.036207     -0.165885
      3.57915      3.85942      4.86158         0.006784      0.008916      0.099612
     10.41832     -0.04721     14.09593         0.008196      0.009405     -0.013226
     -4.82100      8.70521     -0.00860         0.012222      0.002095      0.004545
      8.40617      0.70902      4.61232        -0.011751     -0.001189     -0.001725
      1.89309     10.56006      9.33004         0.016616     -0.002328      0.068124
      2.15960      3.15470      0.03874        -0.006162     -0.001102      0.042550
      8.38032      6.94925      4.71521         0.002683     -0.004040      0.059676
 -----------------------------------------------------------------------------------
    total drift:                                0.061128     -0.446283      0.008137


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65374640 eV

  energy  without entropy=    -1006.65374640  energy(sigma->0) =    -1006.65374640
 


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


    POTLOK:  cpu time      2.3378: real time      2.3436


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


 stress matrix after NEB project (eV)
     -0.00222     -0.43251     -0.26751
     -0.43061      0.16542      0.39451
     -0.26510      0.39068     -0.12212
  FORCES: max atom, RMS     0.205294    0.061352
  FORCE total and by dimension    0.640537    0.184053
  Stress total and by dimension    0.929985    0.432508


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


    WAVPRE:  cpu time     12.0071: real time     12.1840
    FEWALD:  cpu time      0.0019: real time      0.0021
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46231.99 KBytes
  max/ min on nodes  :       1780.71       1028.22

    ORTHCH:  cpu time      0.1671: real time      0.1675
    POTLOK:  cpu time      2.3546: real time      2.3614
    EDDIAG:  cpu time      0.4936: real time      0.4948
     LOOP+:  cpu time    935.6542: real time    938.2923


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




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


    TRIAL :  cpu time      2.6584: real time      2.6662
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6670: real time      2.6747

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7999295E-02  (-0.8767548E-01)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968789 magnetization      -0.0630278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.91482957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07118406
  PAW double counting   =     84539.42095645   -91972.47734535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.50194603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64574055 eV

  energy without entropy =    -1006.64574055  energy(sigma->0) =    -1006.64574055


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




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


    TRIAL :  cpu time      3.5017: real time      3.5115
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5027: real time      3.5127

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.9066342E-02  (-0.9063534E-02)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968789 magnetization      -0.0630278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.91482957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07118406
  PAW double counting   =     84539.42095645   -91972.47734535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.51101237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65480689 eV

  energy without entropy =    -1006.65480689  energy(sigma->0) =    -1006.65480689


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




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


    TRIAL :  cpu time      3.4461: real time      3.4562
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4473: real time      3.4576

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.2273570E-03  (-0.2272638E-03)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968789 magnetization      -0.0630278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.91482957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07118406
  PAW double counting   =     84539.42095645   -91972.47734535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.51123973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65503425 eV

  energy without entropy =    -1006.65503425  energy(sigma->0) =    -1006.65503425


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




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


    TRIAL :  cpu time      3.3098: real time      3.3191
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3108: real time      3.3204

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.2300128E-04  (-0.2299800E-04)
 number of electron     771.0000196 magnetization       1.0000001
 augmentation part      164.2968789 magnetization      -0.0630278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.91482957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07118406
  PAW double counting   =     84539.42095645   -91972.47734535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.51126273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65505725 eV

  energy without entropy =    -1006.65505725  energy(sigma->0) =    -1006.65505725


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




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


    TRIAL :  cpu time      2.3121: real time      2.3190
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      2.4642: real time      2.4717

 eigenvalue-minimisations  :  2270
 total energy-change (2. order) :-0.2855100E-05  (-0.2854244E-05)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.3012849 magnetization      -0.0700702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.91482957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.07118406
  PAW double counting   =     84539.42095645   -91972.47734535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.51126558
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65506011 eV

  energy without entropy =    -1006.65506011  energy(sigma->0) =    -1006.65506011


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




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


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.7742: real time      1.7792
    TRIAL :  cpu time      1.8323: real time      1.8374
    CORREC:  cpu time      3.2897: real time      3.3010
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5104: real time      7.5336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5236496E-02  (-0.1380940E-02)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2936867 magnetization      -0.0693140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.58121977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08602848
  PAW double counting   =     84535.75347720   -91969.13350068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.53084872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.64982361 eV

  energy without entropy =    -1006.64982361  energy(sigma->0) =    -1006.64982361


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




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


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.8568: real time      1.8615
    TRIAL :  cpu time      1.8991: real time      1.9043
    CORREC:  cpu time      3.3083: real time      3.3168
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6799: real time      7.7000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1427919E-02  (-0.4370267E-03)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2965652 magnetization      -0.0691066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64016.89846721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06693183
  PAW double counting   =     84533.81424787   -91966.53024192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.85996200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65125153 eV

  energy without entropy =    -1006.65125153  energy(sigma->0) =    -1006.65125153


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




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


    POTLOK:  cpu time      0.4604: real time      0.4616
    SETDIJ:  cpu time      1.8600: real time      1.8645
    TRIAL :  cpu time      1.8344: real time      1.8396
    CORREC:  cpu time      3.2243: real time      3.2325
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5319: real time      7.5516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4309783E-03  (-0.2231814E-03)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2977198 magnetization      -0.0695028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.51088562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09348144
  PAW double counting   =     84534.30321189   -91967.29515892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.99857119
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65168251 eV

  energy without entropy =    -1006.65168251  energy(sigma->0) =    -1006.65168251


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




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


    POTLOK:  cpu time      0.4624: real time      0.4636
    SETDIJ:  cpu time      1.8864: real time      1.8910
    TRIAL :  cpu time      2.0709: real time      2.0801
    CORREC:  cpu time      3.2362: real time      3.2445
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.8085: real time      7.8323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2510998E-03  (-0.1451311E-03)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.3005515 magnetization      -0.0697902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.29309221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08590253
  PAW double counting   =     84534.22578233   -91967.27162684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.15513930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65193361 eV

  energy without entropy =    -1006.65193361  energy(sigma->0) =    -1006.65193361


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




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


    POTLOK:  cpu time      0.4620: real time      0.4632
    SETDIJ:  cpu time      1.8614: real time      1.8659
    TRIAL :  cpu time      1.8361: real time      1.8412
    CORREC:  cpu time      3.3068: real time      3.3152
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.6418: real time      7.6619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549466E-03  (-0.1180997E-03)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.3019416 magnetization      -0.0699225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.40899223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09068208
  PAW double counting   =     84534.71589118   -91967.99255100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.81335847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65208855 eV

  energy without entropy =    -1006.65208855  energy(sigma->0) =    -1006.65208855


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




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


    POTLOK:  cpu time      0.4754: real time      0.4767
    SETDIJ:  cpu time      1.9255: real time      1.9302
    TRIAL :  cpu time      1.8471: real time      1.8521
    CORREC:  cpu time      3.2328: real time      3.2409
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6337: real time      7.6532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1182862E-03  (-0.7035134E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.3008378 magnetization      -0.0698135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.42071559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09107953
  PAW double counting   =     84535.17548196   -91968.57947970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.67481292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65220684 eV

  energy without entropy =    -1006.65220684  energy(sigma->0) =    -1006.65220684


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




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


    POTLOK:  cpu time      0.4720: real time      0.4732
    SETDIJ:  cpu time      1.8582: real time      1.8627
    TRIAL :  cpu time      1.8339: real time      1.8391
    CORREC:  cpu time      3.2601: real time      3.2686
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5767: real time      7.5968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5784066E-04  (-0.1307911E-03)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2988759 magnetization      -0.0694605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.30824631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08627726
  PAW double counting   =     84535.42152307   -91968.76486829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.84319029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65226468 eV

  energy without entropy =    -1006.65226468  energy(sigma->0) =    -1006.65226468


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




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


    POTLOK:  cpu time      0.4819: real time      0.4831
    SETDIJ:  cpu time      2.0113: real time      2.0162
    TRIAL :  cpu time      1.9033: real time      1.9083
    CORREC:  cpu time      3.2108: real time      3.2191
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7603: real time      7.7807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9873783E-04  (-0.4649284E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2985632 magnetization      -0.0693890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.31952789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08568405
  PAW double counting   =     84536.19941427   -91969.47076381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.90340993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65236342 eV

  energy without entropy =    -1006.65236342  energy(sigma->0) =    -1006.65236342


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




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


    POTLOK:  cpu time      0.4609: real time      0.4622
    SETDIJ:  cpu time      1.8854: real time      1.8899
    TRIAL :  cpu time      1.8333: real time      1.8384
    CORREC:  cpu time      3.2335: real time      3.2417
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.5659: real time      7.5855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3913500E-04  (-0.3440345E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2979197 magnetization      -0.0694304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.37631694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08770054
  PAW double counting   =     84536.46358342   -91969.72955638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.85405308
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65240255 eV

  energy without entropy =    -1006.65240255  energy(sigma->0) =    -1006.65240255


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




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


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8385: real time      1.8430
    TRIAL :  cpu time      1.8519: real time      1.8568
    CORREC:  cpu time      3.2205: real time      3.2288
    CHARGE:  cpu time      0.1590: real time      0.1594
    --------------------------------------------
      LOOP:  cpu time      7.5318: real time      7.5511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4054442E-04  (-0.3811892E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2983922 magnetization      -0.0694557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.26142704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08338808
  PAW double counting   =     84536.34476910   -91969.53633180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.03908132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65244310 eV

  energy without entropy =    -1006.65244310  energy(sigma->0) =    -1006.65244310


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




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


    POTLOK:  cpu time      0.4854: real time      0.4867
    SETDIJ:  cpu time      1.8870: real time      1.8916
    TRIAL :  cpu time      1.8374: real time      1.8426
    CORREC:  cpu time      3.2314: real time      3.2397
    CHARGE:  cpu time      0.1660: real time      0.1665
    --------------------------------------------
      LOOP:  cpu time      7.6081: real time      7.6282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5346505E-04  (-0.2070112E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2988379 magnetization      -0.0694283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.25915478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08396013
  PAW double counting   =     84536.20182736   -91969.39327106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.04209810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65249656 eV

  energy without entropy =    -1006.65249656  energy(sigma->0) =    -1006.65249656


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




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


    POTLOK:  cpu time      0.5113: real time      0.5125
    SETDIJ:  cpu time      1.9217: real time      1.9264
    TRIAL :  cpu time      1.9042: real time      1.9094
    CORREC:  cpu time      3.2048: real time      3.2129
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6948: real time      7.7145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3455009E-04  (-0.1394257E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2988378 magnetization      -0.0693858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.26873673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08499031
  PAW double counting   =     84536.06652869   -91969.27257116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.01898211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65253111 eV

  energy without entropy =    -1006.65253111  energy(sigma->0) =    -1006.65253111


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




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


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      1.8661: real time      1.8707
    TRIAL :  cpu time      1.8323: real time      1.8381
    CORREC:  cpu time      3.2766: real time      3.2850
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5912: real time      7.6116

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718755E-04  (-0.2170382E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2992565 magnetization      -0.0693420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.22406167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08401134
  PAW double counting   =     84535.86603250   -91969.06198268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.07279768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65255830 eV

  energy without entropy =    -1006.65255830  energy(sigma->0) =    -1006.65255830


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8513: real time      1.8558
    TRIAL :  cpu time      1.8355: real time      1.8406
    CORREC:  cpu time      3.2606: real time      3.2690
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.5665: real time      7.5860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4041081E-04  (-0.7804825E-05)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2993539 magnetization      -0.0693881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.25847264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08700497
  PAW double counting   =     84535.61901783   -91968.85522584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.00116292
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65259871 eV

  energy without entropy =    -1006.65259871  energy(sigma->0) =    -1006.65259871


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




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


    POTLOK:  cpu time      0.4674: real time      0.4686
    SETDIJ:  cpu time      1.8897: real time      1.8942
    TRIAL :  cpu time      1.8447: real time      1.8498
    CORREC:  cpu time      3.2557: real time      3.2639
    CHARGE:  cpu time      0.1716: real time      0.1720
    --------------------------------------------
      LOOP:  cpu time      7.6302: real time      7.6499

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1319557E-04  (-0.3542460E-05)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2992192 magnetization      -0.0694422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.27437805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08815510
  PAW double counting   =     84535.54551031   -91968.79421463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.97392452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65261191 eV

  energy without entropy =    -1006.65261191  energy(sigma->0) =    -1006.65261191


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




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


    POTLOK:  cpu time      0.4862: real time      0.4875
    SETDIJ:  cpu time      1.9832: real time      1.9895
    TRIAL :  cpu time      1.8464: real time      1.8516
    CORREC:  cpu time      3.2141: real time      3.2222
    EDDIAG:  cpu time      0.4906: real time      0.4919
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.1716: real time      8.1944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1991779E-05  (-0.3335871E-05)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2991036 magnetization      -0.0694731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73195193
  Ewald energy   TEWEN  =     -5557.25255365
  -Hartree energ DENC   =    -64017.26023619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08755427
  PAW double counting   =     84535.53413951   -91968.77191162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.99839975
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65261390 eV

  energy without entropy =    -1006.65261390  energy(sigma->0) =    -1006.65261390


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


  average scaling for gradient   0.2426


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2819       2 -53.6479       3 -53.6178       4 -55.0068       5 -54.9906
       6 -50.9616       7 -51.6357       8 -50.9715       9 -51.7402      10-104.4055
      11-105.3375      12-105.3193      13-104.3971      14-106.1848      15-105.1817
      16-105.2132      17-105.8399      18-105.2513      19-105.2729      20-105.7148
      21-105.1806      22-105.1753      23-106.1549      24 -85.3704      25 -85.4076
      26 -86.4890      27 -84.9148      28 -85.4702      29 -85.5378      30 -84.9247
      31 -84.9586      32 -86.5138      33 -85.4198      34 -84.9219      35 -85.3410
      36 -84.9338      37 -84.9117      38-124.8123      39-123.2433      40-125.5397
      41-125.3676      42-127.4033      43-125.4156      44-125.0589      45-124.9116
      46-124.8289      47-123.2352      48-127.3685      49-125.3966      50-125.4005
      51-125.4400      52-125.3663      53-124.9610      54-125.0772      55-125.5115
      56-125.0939      57-123.0043      58-126.1862      59-125.3188      60-127.2705
      61-125.3500      62-125.4324      63-123.6765      64-125.0218      65-125.3060
      66-123.8903      67-125.3286      68-124.9765      69-126.1805      70-125.3600
      71-127.2730      72-125.0872      73-122.9710      74-125.0950      75-123.1377
      76-125.2650      77-126.2656      78-126.7090      79-126.7023      80-125.1436
      81-123.2677      82-123.3243      83-125.2429      84-126.2591      85-123.1717
      86-125.1144      87-125.7029      88-125.6010      89-126.0076      90-126.0122
      91-125.1154      92-125.9200      93-123.1897      94-125.6599      95-126.9366
      96-125.4605      97-123.5679      98-124.8950      99-125.0158     100-126.3062
     101-124.9896     102-126.3730     103-126.8976     104-124.8505     105-125.9194
     106-123.1828     107-125.4748     108-123.6178     109-125.6321
 
 
 
 E-fermi :   0.5132     XC(G=0):  -6.6127     alpha+bet : -6.0375

 Fermi energy:         0.5132336232

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9588      1.00000
      2    -140.9409      1.00000
      3    -139.5941      1.00000
      4    -139.5609      1.00000
      5    -137.6765      1.00000
      6    -137.5701      1.00000
      7    -136.9061      1.00000
      8    -136.8935      1.00000
      9    -113.5167      1.00000
     10    -107.0101      1.00000
     11    -106.9795      1.00000
     12    -106.6647      1.00000
     13    -106.5389      1.00000
     14    -106.1618      1.00000
     15    -106.1436      1.00000
     16    -106.0969      1.00000
     17    -106.0765      1.00000
     18    -106.0347      1.00000
     19    -106.0071      1.00000
     20    -106.0004      1.00000
     21    -105.9958      1.00000
     22    -105.2263      1.00000
     23    -105.2181      1.00000
     24     -95.2025      1.00000
     25     -95.1841      1.00000
     26     -95.1814      1.00000
     27     -95.1646      1.00000
     28     -95.1531      1.00000
     29     -95.1363      1.00000
     30     -93.8235      1.00000
     31     -93.8220      1.00000
     32     -93.7914      1.00000
     33     -93.7912      1.00000
     34     -93.7882      1.00000
     35     -93.7594      1.00000
     36     -91.9429      1.00000
     37     -91.8706      1.00000
     38     -91.8609      1.00000
     39     -91.8368      1.00000
     40     -91.7632      1.00000
     41     -91.7540      1.00000
     42     -91.1322      1.00000
     43     -91.1209      1.00000
     44     -91.1198      1.00000
     45     -91.1120      1.00000
     46     -91.1065      1.00000
     47     -91.1010      1.00000
     48     -69.4853      1.00000
     49     -69.4367      1.00000
     50     -69.4246      1.00000
     51     -66.7578      1.00000
     52     -66.7352      1.00000
     53     -66.7305      1.00000
     54     -66.7229      1.00000
     55     -66.7028      1.00000
     56     -66.6911      1.00000
     57     -66.4395      1.00000
     58     -66.3974      1.00000
     59     -66.3422      1.00000
     60     -66.3125      1.00000
     61     -66.2719      1.00000
     62     -66.2160      1.00000
     63     -65.9130      1.00000
     64     -65.9004      1.00000
     65     -65.8944      1.00000
     66     -65.8819      1.00000
     67     -65.8586      1.00000
     68     -65.8570      1.00000
     69     -65.8392      1.00000
     70     -65.8350      1.00000
     71     -65.8344      1.00000
     72     -65.8144      1.00000
     73     -65.8031      1.00000
     74     -65.7820      1.00000
     75     -65.7818      1.00000
     76     -65.7691      1.00000
     77     -65.7627      1.00000
     78     -65.7597      1.00000
     79     -65.7515      1.00000
     80     -65.7493      1.00000
     81     -65.7489      1.00000
     82     -65.7427      1.00000
     83     -65.7032      1.00000
     84     -65.6924      1.00000
     85     -65.6837      1.00000
     86     -65.6686      1.00000
     87     -64.9971      1.00000
     88     -64.9909      1.00000
     89     -64.9597      1.00000
     90     -64.9510      1.00000
     91     -64.9084      1.00000
     92     -64.8991      1.00000
     93     -26.1297      1.00000
     94     -25.7934      1.00000
     95     -25.1647      1.00000
     96     -25.0311      1.00000
     97     -24.8244      1.00000
     98     -24.7887      1.00000
     99     -24.7845      1.00000
    100     -24.7721      1.00000
    101     -24.4273      1.00000
    102     -24.4040      1.00000
    103     -24.2976      1.00000
    104     -24.2454      1.00000
    105     -24.2361      1.00000
    106     -24.2099      1.00000
    107     -24.1498      1.00000
    108     -23.8160      1.00000
    109     -23.7144      1.00000
    110     -23.3698      1.00000
    111     -23.1256      1.00000
    112     -23.0899      1.00000
    113     -23.0518      1.00000
    114     -23.0272      1.00000
    115     -22.9431      1.00000
    116     -22.9135      1.00000
    117     -22.8911      1.00000
    118     -22.8314      1.00000
    119     -22.4117      1.00000
    120     -22.4037      1.00000
    121     -22.3129      1.00000
    122     -22.2752      1.00000
    123     -22.2260      1.00000
    124     -22.2034      1.00000
    125     -22.1755      1.00000
    126     -22.1697      1.00000
    127     -22.1658      1.00000
    128     -22.1544      1.00000
    129     -22.1343      1.00000
    130     -22.0711      1.00000
    131     -22.0518      1.00000
    132     -22.0228      1.00000
    133     -21.9755      1.00000
    134     -21.9529      1.00000
    135     -21.9087      1.00000
    136     -21.7976      1.00000
    137     -21.7772      1.00000
    138     -21.7744      1.00000
    139     -21.7688      1.00000
    140     -21.7183      1.00000
    141     -21.7069      1.00000
    142     -21.6994      1.00000
    143     -21.6680      1.00000
    144     -21.6438      1.00000
    145     -21.6102      1.00000
    146     -21.6044      1.00000
    147     -21.5982      1.00000
    148     -21.5821      1.00000
    149     -21.4785      1.00000
    150     -21.4441      1.00000
    151     -20.5456      1.00000
    152     -20.4919      1.00000
    153     -20.4857      1.00000
    154     -20.4403      1.00000
    155     -19.9431      1.00000
    156     -19.8400      1.00000
    157     -19.6287      1.00000
    158     -19.5723      1.00000
    159     -19.3643      1.00000
    160     -19.3463      1.00000
    161     -19.2821      1.00000
    162     -19.2753      1.00000
    163     -19.1839      1.00000
    164     -19.1422      1.00000
    165     -14.7283      1.00000
    166     -13.8202      1.00000
    167     -13.5078      1.00000
    168     -13.1145      1.00000
    169     -12.9953      1.00000
    170     -12.7769      1.00000
    171     -12.4976      1.00000
    172     -12.4892      1.00000
    173     -12.0344      1.00000
    174     -11.9235      1.00000
    175     -11.9037      1.00000
    176     -11.7407      1.00000
    177     -11.6522      1.00000
    178     -11.6019      1.00000
    179     -11.3950      1.00000
    180     -11.3722      1.00000
    181     -11.0903      1.00000
    182     -10.8239      1.00000
    183     -10.4910      1.00000
    184     -10.4217      1.00000
    185     -10.3914      1.00000
    186     -10.2719      1.00000
    187     -10.2146      1.00000
    188     -10.0383      1.00000
    189      -9.9688      1.00000
    190      -9.9298      1.00000
    191      -9.7503      1.00000
    192      -9.7255      1.00000
    193      -9.6413      1.00000
    194      -9.6060      1.00000
    195      -9.5648      1.00000
    196      -9.5338      1.00000
    197      -9.5049      1.00000
    198      -9.4815      1.00000
    199      -9.3578      1.00000
    200      -9.3304      1.00000
    201      -9.2994      1.00000
    202      -9.2047      1.00000
    203      -9.0779      1.00000
    204      -9.0525      1.00000
    205      -8.9762      1.00000
    206      -8.9128      1.00000
    207      -8.8737      1.00000
    208      -8.8570      1.00000
    209      -8.7995      1.00000
    210      -8.7423      1.00000
    211      -8.6615      1.00000
    212      -8.6333      1.00000
    213      -8.5345      1.00000
    214      -8.5289      1.00000
    215      -8.5055      1.00000
    216      -8.4774      1.00000
    217      -8.3775      1.00000
    218      -8.3283      1.00000
    219      -8.3185      1.00000
    220      -8.2921      1.00000
    221      -8.2124      1.00000
    222      -8.1975      1.00000
    223      -8.0958      1.00000
    224      -7.9915      1.00000
    225      -7.8996      1.00000
    226      -7.8820      1.00000
    227      -7.7869      1.00000
    228      -7.5557      1.00000
    229      -7.4664      1.00000
    230      -7.4197      1.00000
    231      -7.3858      1.00000
    232      -7.1479      1.00000
    233      -7.0971      1.00000
    234      -7.0395      1.00000
    235      -6.9961      1.00000
    236      -6.9740      1.00000
    237      -6.9354      1.00000
    238      -6.9044      1.00000
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    240      -6.7466      1.00000
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    243      -6.6131      1.00000
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    245      -6.5382      1.00000
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    251      -6.3009      1.00000
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    255      -6.1679      1.00000
    256      -6.1456      1.00000
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    263      -5.9733      1.00000
    264      -5.9284      1.00000
    265      -5.9156      1.00000
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    271      -5.7509      1.00000
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    290      -5.3032      1.00000
    291      -5.2646      1.00000
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    300      -5.0909      1.00000
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    303      -4.9971      1.00000
    304      -4.9462      1.00000
    305      -4.9333      1.00000
    306      -4.9071      1.00000
    307      -4.8840      1.00000
    308      -4.8586      1.00000
    309      -4.8453      1.00000
    310      -4.8069      1.00000
    311      -4.8049      1.00000
    312      -4.7122      1.00000
    313      -4.5870      1.00000
    314      -4.5276      1.00000
    315      -4.4747      1.00000
    316      -4.4627      1.00000
    317      -4.3962      1.00000
    318      -4.3485      1.00000
    319      -4.3145      1.00000
    320      -4.2370      1.00000
    321      -4.2029      1.00000
    322      -4.1768      1.00000
    323      -4.1436      1.00000
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    325      -4.1118      1.00000
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    464       7.8873      0.00000
    465       7.9042      0.00000
    466       7.9469      0.00000
    467       7.9576      0.00000
    468       7.9819      0.00000
    469       7.9899      0.00000
    470       8.0275      0.00000
    471       8.0524      0.00000
    472       8.0981      0.00000
    473       8.1091      0.00000
    474       8.1245      0.00000
    475       8.1462      0.00000
    476       8.1665      0.00000
    477       8.1987      0.00000
    478       8.2232      0.00000
    479       8.2635      0.00000
    480       8.2844      0.00000
    481       8.3092      0.00000
    482       8.3504      0.00000
    483       8.3979      0.00000
    484       8.4278      0.00000
    485       8.4829      0.00000
    486       8.4902      0.00000
    487       8.5169      0.00000
    488       8.5384      0.00000
    489       8.5748      0.00000
    490       8.5996      0.00000
    491       8.6308      0.00000
    492       8.6613      0.00000
    493       8.7171      0.00000
    494       8.7247      0.00000
    495       8.7992      0.00000
    496       8.8116      0.00000
    497       8.8476      0.00000
    498       8.8769      0.00000
    499       8.9277      0.00000
    500       8.9686      0.00000
    501       8.9866      0.00000
    502       9.0357      0.00000
    503       9.0754      0.00000
    504       9.0968      0.00000
    505       9.1330      0.00000
    506       9.1927      0.00000
    507       9.2426      0.00000
    508       9.2767      0.00000
    509       9.3102      0.00000
    510       9.3568      0.00000
    511       9.3908      0.00000
    512       9.4361      0.00000
    513       9.4681      0.00000
    514       9.5431      0.00000
    515       9.6094      0.00000
    516       9.6436      0.00000
    517       9.7133      0.00000
    518       9.7857      0.00000
    519       9.8311      0.00000
    520       9.9679      0.00000
 Fermi energy:         0.5132336232

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9591      1.00000
      2    -140.9403      1.00000
      3    -139.5941      1.00000
      4    -139.5609      1.00000
      5    -137.6762      1.00000
      6    -137.5701      1.00000
      7    -136.9061      1.00000
      8    -136.8936      1.00000
      9    -113.5981      1.00000
     10    -107.0101      1.00000
     11    -106.9795      1.00000
     12    -106.6647      1.00000
     13    -106.5389      1.00000
     14    -106.1618      1.00000
     15    -106.1436      1.00000
     16    -106.0969      1.00000
     17    -106.0765      1.00000
     18    -106.0347      1.00000
     19    -106.0071      1.00000
     20    -106.0003      1.00000
     21    -105.9958      1.00000
     22    -105.2263      1.00000
     23    -105.2181      1.00000
     24     -95.2025      1.00000
     25     -95.1841      1.00000
     26     -95.1815      1.00000
     27     -95.1651      1.00000
     28     -95.1529      1.00000
     29     -95.1363      1.00000
     30     -93.8235      1.00000
     31     -93.8220      1.00000
     32     -93.7914      1.00000
     33     -93.7912      1.00000
     34     -93.7883      1.00000
     35     -93.7595      1.00000
     36     -91.9427      1.00000
     37     -91.8700      1.00000
     38     -91.8605      1.00000
     39     -91.8368      1.00000
     40     -91.7632      1.00000
     41     -91.7540      1.00000
     42     -91.1322      1.00000
     43     -91.1208      1.00000
     44     -91.1198      1.00000
     45     -91.1120      1.00000
     46     -91.1065      1.00000
     47     -91.1010      1.00000
     48     -69.5181      1.00000
     49     -69.5049      1.00000
     50     -69.4978      1.00000
     51     -66.7578      1.00000
     52     -66.7352      1.00000
     53     -66.7305      1.00000
     54     -66.7229      1.00000
     55     -66.7028      1.00000
     56     -66.6912      1.00000
     57     -66.4395      1.00000
     58     -66.3973      1.00000
     59     -66.3423      1.00000
     60     -66.3124      1.00000
     61     -66.2719      1.00000
     62     -66.2159      1.00000
     63     -65.9129      1.00000
     64     -65.9003      1.00000
     65     -65.8944      1.00000
     66     -65.8819      1.00000
     67     -65.8585      1.00000
     68     -65.8570      1.00000
     69     -65.8392      1.00000
     70     -65.8350      1.00000
     71     -65.8343      1.00000
     72     -65.8144      1.00000
     73     -65.8031      1.00000
     74     -65.7820      1.00000
     75     -65.7818      1.00000
     76     -65.7691      1.00000
     77     -65.7627      1.00000
     78     -65.7597      1.00000
     79     -65.7515      1.00000
     80     -65.7492      1.00000
     81     -65.7489      1.00000
     82     -65.7427      1.00000
     83     -65.7032      1.00000
     84     -65.6924      1.00000
     85     -65.6838      1.00000
     86     -65.6686      1.00000
     87     -64.9971      1.00000
     88     -64.9909      1.00000
     89     -64.9597      1.00000
     90     -64.9510      1.00000
     91     -64.9084      1.00000
     92     -64.8991      1.00000
     93     -26.1259      1.00000
     94     -25.7892      1.00000
     95     -25.1612      1.00000
     96     -25.0285      1.00000
     97     -24.8222      1.00000
     98     -24.7879      1.00000
     99     -24.7841      1.00000
    100     -24.7715      1.00000
    101     -24.4273      1.00000
    102     -24.4039      1.00000
    103     -24.2940      1.00000
    104     -24.2450      1.00000
    105     -24.2360      1.00000
    106     -24.2098      1.00000
    107     -24.1498      1.00000
    108     -23.8104      1.00000
    109     -23.7094      1.00000
    110     -23.3640      1.00000
    111     -23.1185      1.00000
    112     -23.0877      1.00000
    113     -23.0436      1.00000
    114     -23.0256      1.00000
    115     -22.9428      1.00000
    116     -22.9133      1.00000
    117     -22.8888      1.00000
    118     -22.8296      1.00000
    119     -22.4092      1.00000
    120     -22.4027      1.00000
    121     -22.3047      1.00000
    122     -22.2743      1.00000
    123     -22.2239      1.00000
    124     -22.2032      1.00000
    125     -22.1752      1.00000
    126     -22.1685      1.00000
    127     -22.1645      1.00000
    128     -22.1534      1.00000
    129     -22.1341      1.00000
    130     -22.0708      1.00000
    131     -22.0516      1.00000
    132     -22.0212      1.00000
    133     -21.9750      1.00000
    134     -21.9529      1.00000
    135     -21.9086      1.00000
    136     -21.7976      1.00000
    137     -21.7765      1.00000
    138     -21.7735      1.00000
    139     -21.7685      1.00000
    140     -21.7178      1.00000
    141     -21.7069      1.00000
    142     -21.6993      1.00000
    143     -21.6679      1.00000
    144     -21.6436      1.00000
    145     -21.6101      1.00000
    146     -21.6042      1.00000
    147     -21.5981      1.00000
    148     -21.5820      1.00000
    149     -21.4785      1.00000
    150     -21.4440      1.00000
    151     -20.5360      1.00000
    152     -20.4913      1.00000
    153     -20.4855      1.00000
    154     -20.4403      1.00000
    155     -19.9340      1.00000
    156     -19.8399      1.00000
    157     -19.6281      1.00000
    158     -19.5723      1.00000
    159     -19.3643      1.00000
    160     -19.3463      1.00000
    161     -19.2820      1.00000
    162     -19.2753      1.00000
    163     -19.1839      1.00000
    164     -19.1422      1.00000
    165     -14.7256      1.00000
    166     -13.8178      1.00000
    167     -13.5044      1.00000
    168     -13.1144      1.00000
    169     -12.9951      1.00000
    170     -12.7736      1.00000
    171     -12.4954      1.00000
    172     -12.4878      1.00000
    173     -12.0341      1.00000
    174     -11.9231      1.00000
    175     -11.9029      1.00000
    176     -11.7394      1.00000
    177     -11.6519      1.00000
    178     -11.6018      1.00000
    179     -11.3950      1.00000
    180     -11.3688      1.00000
    181     -11.0859      1.00000
    182     -10.8207      1.00000
    183     -10.4902      1.00000
    184     -10.4192      1.00000
    185     -10.3893      1.00000
    186     -10.2704      1.00000
    187     -10.2133      1.00000
    188     -10.0351      1.00000
    189      -9.9672      1.00000
    190      -9.9282      1.00000
    191      -9.7488      1.00000
    192      -9.7251      1.00000
    193      -9.6405      1.00000
    194      -9.6048      1.00000
    195      -9.5639      1.00000
    196      -9.5327      1.00000
    197      -9.5038      1.00000
    198      -9.4807      1.00000
    199      -9.3573      1.00000
    200      -9.3296      1.00000
    201      -9.2984      1.00000
    202      -9.2037      1.00000
    203      -9.0766      1.00000
    204      -9.0521      1.00000
    205      -8.9756      1.00000
    206      -8.9106      1.00000
    207      -8.8734      1.00000
    208      -8.8560      1.00000
    209      -8.7983      1.00000
    210      -8.7420      1.00000
    211      -8.6608      1.00000
    212      -8.6307      1.00000
    213      -8.5337      1.00000
    214      -8.5283      1.00000
    215      -8.5050      1.00000
    216      -8.4760      1.00000
    217      -8.3772      1.00000
    218      -8.3282      1.00000
    219      -8.3183      1.00000
    220      -8.2917      1.00000
    221      -8.2117      1.00000
    222      -8.1968      1.00000
    223      -8.0954      1.00000
    224      -7.9914      1.00000
    225      -7.8958      1.00000
    226      -7.8760      1.00000
    227      -7.7776      1.00000
    228      -7.5503      1.00000
    229      -7.4652      1.00000
    230      -7.4152      1.00000
    231      -7.3826      1.00000
    232      -7.1419      1.00000
    233      -7.0868      1.00000
    234      -7.0374      1.00000
    235      -6.9925      1.00000
    236      -6.9734      1.00000
    237      -6.9340      1.00000
    238      -6.9019      1.00000
    239      -6.8011      1.00000
    240      -6.7439      1.00000
    241      -6.7216      1.00000
    242      -6.6791      1.00000
    243      -6.6112      1.00000
    244      -6.5556      1.00000
    245      -6.5367      1.00000
    246      -6.4397      1.00000
    247      -6.4243      1.00000
    248      -6.3794      1.00000
    249      -6.3729      1.00000
    250      -6.3284      1.00000
    251      -6.3000      1.00000
    252      -6.2854      1.00000
    253      -6.2748      1.00000
    254      -6.2055      1.00000
    255      -6.1632      1.00000
    256      -6.1418      1.00000
    257      -6.1247      1.00000
    258      -6.0772      1.00000
    259      -6.0579      1.00000
    260      -6.0529      1.00000
    261      -5.9918      1.00000
    262      -5.9794      1.00000
    263      -5.9702      1.00000
    264      -5.9245      1.00000
    265      -5.9141      1.00000
    266      -5.8562      1.00000
    267      -5.8404      1.00000
    268      -5.8243      1.00000
    269      -5.7957      1.00000
    270      -5.7722      1.00000
    271      -5.7490      1.00000
    272      -5.7005      1.00000
    273      -5.6847      1.00000
    274      -5.6639      1.00000
    275      -5.6503      1.00000
    276      -5.6456      1.00000
    277      -5.6265      1.00000
    278      -5.6115      1.00000
    279      -5.5947      1.00000
    280      -5.5787      1.00000
    281      -5.5659      1.00000
    282      -5.5437      1.00000
    283      -5.4967      1.00000
    284      -5.4443      1.00000
    285      -5.4257      1.00000
    286      -5.4126      1.00000
    287      -5.3580      1.00000
    288      -5.3536      1.00000
    289      -5.3262      1.00000
    290      -5.2975      1.00000
    291      -5.2614      1.00000
    292      -5.2446      1.00000
    293      -5.2312      1.00000
    294      -5.2014      1.00000
    295      -5.1842      1.00000
    296      -5.1515      1.00000
    297      -5.1248      1.00000
    298      -5.1135      1.00000
    299      -5.1049      1.00000
    300      -5.0903      1.00000
    301      -5.0321      1.00000
    302      -5.0040      1.00000
    303      -4.9967      1.00000
    304      -4.9451      1.00000
    305      -4.9325      1.00000
    306      -4.9030      1.00000
    307      -4.8783      1.00000
    308      -4.8563      1.00000
    309      -4.8442      1.00000
    310      -4.8049      1.00000
    311      -4.8004      1.00000
    312      -4.7108      1.00000
    313      -4.5816      1.00000
    314      -4.5266      1.00000
    315      -4.4689      1.00000
    316      -4.4611      1.00000
    317      -4.3946      1.00000
    318      -4.3482      1.00000
    319      -4.3124      1.00000
    320      -4.2322      1.00000
    321      -4.2003      1.00000
    322      -4.1748      1.00000
    323      -4.1426      1.00000
    324      -4.1176      1.00000
    325      -4.1091      1.00000
    326      -4.0855      1.00000
    327      -4.0670      1.00000
    328      -3.9954      1.00000
    329      -3.9918      1.00000
    330      -3.9582      1.00000
    331      -3.9328      1.00000
    332      -3.9182      1.00000
    333      -3.8919      1.00000
    334      -3.8910      1.00000
    335      -3.8694      1.00000
    336      -3.8317      1.00000
    337      -3.8047      1.00000
    338      -3.7732      1.00000
    339      -3.7454      1.00000
    340      -3.7170      1.00000
    341      -3.6912      1.00000
    342      -3.6400      1.00000
    343      -3.6310      1.00000
    344      -3.5971      1.00000
    345      -3.5944      1.00000
    346      -3.5750      1.00000
    347      -3.5126      1.00000
    348      -3.5058      1.00000
    349      -3.4698      1.00000
    350      -3.4665      1.00000
    351      -3.4464      1.00000
    352      -3.4265      1.00000
    353      -3.3970      1.00000
    354      -3.3914      1.00000
    355      -3.3611      1.00000
    356      -3.3554      1.00000
    357      -3.3175      1.00000
    358      -3.3035      1.00000
    359      -3.3008      1.00000
    360      -3.2650      1.00000
    361      -3.2443      1.00000
    362      -3.2003      1.00000
    363      -3.1900      1.00000
    364      -3.1365      1.00000
    365      -2.9411      1.00000
    366      -2.9168      1.00000
    367      -2.8868      1.00000
    368      -2.8451      1.00000
    369      -2.8371      1.00000
    370      -2.7832      1.00000
    371      -2.5521      1.00000
    372      -2.4919      1.00000
    373      -2.2981      1.00000
    374      -2.2366      1.00000
    375      -2.0037      1.00000
    376      -1.9894      1.00000
    377      -1.9074      1.00000
    378      -1.8792      1.00000
    379      -1.8728      1.00000
    380      -1.8682      1.00000
    381      -0.1078      1.00000
    382      -0.1029      1.00000
    383      -0.0937      1.00000
    384      -0.0463      1.00000
    385      -0.0392      1.00000
    386       1.3778      0.00000
    387       3.3465      0.00000
    388       4.0572      0.00000
    389       4.1562      0.00000
    390       4.4679      0.00000
    391       4.5089      0.00000
    392       4.7292      0.00000
    393       4.9455      0.00000
    394       4.9773      0.00000
    395       5.0306      0.00000
    396       5.0790      0.00000
    397       5.1983      0.00000
    398       5.2856      0.00000
    399       5.3888      0.00000
    400       5.4579      0.00000
    401       5.5034      0.00000
    402       5.5603      0.00000
    403       5.6082      0.00000
    404       5.7444      0.00000
    405       5.7709      0.00000
    406       5.8235      0.00000
    407       5.8477      0.00000
    408       5.8510      0.00000
    409       5.9079      0.00000
    410       5.9768      0.00000
    411       6.0121      0.00000
    412       6.1435      0.00000
    413       6.1987      0.00000
    414       6.2362      0.00000
    415       6.3071      0.00000
    416       6.3384      0.00000
    417       6.3855      0.00000
    418       6.4204      0.00000
    419       6.4999      0.00000
    420       6.5745      0.00000
    421       6.5816      0.00000
    422       6.6493      0.00000
    423       6.7549      0.00000
    424       6.7887      0.00000
    425       6.8172      0.00000
    426       6.8236      0.00000
    427       6.8956      0.00000
    428       6.9056      0.00000
    429       6.9391      0.00000
    430       6.9717      0.00000
    431       6.9858      0.00000
    432       7.0136      0.00000
    433       7.0520      0.00000
    434       7.0924      0.00000
    435       7.1115      0.00000
    436       7.1508      0.00000
    437       7.1546      0.00000
    438       7.1756      0.00000
    439       7.2030      0.00000
    440       7.2175      0.00000
    441       7.2418      0.00000
    442       7.2979      0.00000
    443       7.3157      0.00000
    444       7.3407      0.00000
    445       7.3748      0.00000
    446       7.4183      0.00000
    447       7.4308      0.00000
    448       7.4605      0.00000
    449       7.4722      0.00000
    450       7.4801      0.00000
    451       7.5129      0.00000
    452       7.5306      0.00000
    453       7.5893      0.00000
    454       7.6127      0.00000
    455       7.6311      0.00000
    456       7.6599      0.00000
    457       7.6869      0.00000
    458       7.7093      0.00000
    459       7.7478      0.00000
    460       7.7908      0.00000
    461       7.8233      0.00000
    462       7.8317      0.00000
    463       7.8679      0.00000
    464       7.8909      0.00000
    465       7.9157      0.00000
    466       7.9536      0.00000
    467       7.9663      0.00000
    468       7.9920      0.00000
    469       8.0079      0.00000
    470       8.0328      0.00000
    471       8.0619      0.00000
    472       8.1033      0.00000
    473       8.1254      0.00000
    474       8.1327      0.00000
    475       8.1525      0.00000
    476       8.1776      0.00000
    477       8.2156      0.00000
    478       8.2398      0.00000
    479       8.2742      0.00000
    480       8.2885      0.00000
    481       8.3268      0.00000
    482       8.3604      0.00000
    483       8.4081      0.00000
    484       8.4393      0.00000
    485       8.4883      0.00000
    486       8.5021      0.00000
    487       8.5269      0.00000
    488       8.5600      0.00000
    489       8.5793      0.00000
    490       8.6034      0.00000
    491       8.6377      0.00000
    492       8.6791      0.00000
    493       8.7309      0.00000
    494       8.7461      0.00000
    495       8.8132      0.00000
    496       8.8288      0.00000
    497       8.8575      0.00000
    498       8.8740      0.00000
    499       8.9503      0.00000
    500       8.9856      0.00000
    501       9.0249      0.00000
    502       9.0479      0.00000
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    504       9.1143      0.00000
    505       9.1489      0.00000
    506       9.1922      0.00000
    507       9.2307      0.00000
    508       9.2578      0.00000
    509       9.3087      0.00000
    510       9.3697      0.00000
    511       9.3891      0.00000
    512       9.4464      0.00000
    513       9.5164      0.00000
    514       9.5878      0.00000
    515       9.6334      0.00000
    516       9.6638      0.00000
    517       9.7158      0.00000
    518       9.7348      0.00000
    519       9.8323      0.00000
    520       9.8574      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.080  15.948 -16.268  -0.009  -0.022   0.029  -0.007  -0.020
 15.948   3.730  -6.567   0.000   0.006  -0.004  -0.000   0.007
-16.268  -6.567  15.462  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.917   0.006   0.020 -63.582   0.005
 -0.022   0.006  -0.010   0.006 -72.933  -0.027   0.005 -63.595
  0.029  -0.004   0.007   0.020  -0.027 -72.942   0.017  -0.022
 -0.007  -0.000  -0.002 -63.582   0.005   0.017 -55.497   0.004
 -0.020   0.007  -0.001   0.005 -63.595  -0.022   0.004 -55.507
  0.025  -0.003   0.005   0.017  -0.022 -63.603   0.014  -0.019
  0.003   0.004  -0.017   8.841   0.006   0.011   5.235   0.006
 -0.033  -0.006   0.043   0.006   8.828  -0.017   0.006   5.223
  0.014  -0.003   0.005   0.011  -0.017   8.830   0.009  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.004  -0.024  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.028  -0.013   0.003  -0.024
 -0.029   0.007  -0.018   0.000   0.021  -0.024   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.007   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.025  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.025   0.003  -0.001  -0.023   0.003
 -0.005  -0.000   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.006  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.006  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.002   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.008  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.026  15.952 -16.306  -0.010  -0.015   0.026  -0.009  -0.013
 15.952   3.760  -6.468   0.001   0.004  -0.003   0.000   0.003
-16.306  -6.468  15.984  -0.004   0.007   0.002  -0.003   0.005
 -0.010   0.001  -0.004 -72.977   0.001   0.006 -63.638   0.001
 -0.015   0.004   0.007   0.001 -72.981  -0.003   0.001 -63.642
  0.026  -0.003   0.002   0.006  -0.003 -72.987   0.006  -0.004
 -0.009   0.000  -0.003 -63.638   0.001   0.006 -55.542   0.001
 -0.013   0.003   0.005   0.001 -63.642  -0.004   0.001 -55.546
  0.022  -0.002   0.003   0.006  -0.004 -63.647   0.006  -0.005
 -0.002   0.003  -0.005   8.724  -0.002  -0.012   5.146  -0.002
 -0.014  -0.003  -0.003  -0.002   8.732   0.021  -0.002   5.154
  0.008  -0.005   0.014  -0.012   0.021   8.730  -0.013   0.022
  0.006   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.002  -0.018  -0.006   0.001  -0.016  -0.005
  0.001  -0.001   0.003   0.003  -0.025  -0.012   0.002  -0.023
 -0.003  -0.011   0.016   0.001   0.020  -0.020   0.001   0.018
 -0.005  -0.002   0.003   0.005  -0.001   0.021   0.004  -0.001
  0.004  -0.003  -0.010  -0.013  -0.001   0.003  -0.010  -0.001
  0.000  -0.001  -0.000   0.014   0.003  -0.001   0.012   0.003
 -0.002   0.001   0.002  -0.002   0.019   0.008  -0.001   0.017
 -0.012   0.005   0.016  -0.001  -0.013   0.016  -0.001  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.001  -0.001
  0.004   0.001  -0.000   0.001  -0.003  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.001   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000   0.000  -0.002  -0.008   0.001  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.003  -0.002   0.004   0.003  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.009   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.003   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.019  -0.001  -0.043   0.146  -0.007   0.047  -0.157   0.007  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.043   0.000   1.978  -0.005  -0.001   0.000   0.005   0.002   0.001  -0.000  -0.000   0.020   0.041   0.009   0.003
 -0.001   0.146  -0.000  -0.005   2.000  -0.019   0.006  -0.023   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.015   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.995   0.002   0.020  -0.019  -0.000  -0.000   0.001  -0.025   0.003  -0.015   0.023
 -0.000   0.047   0.000   0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.044  -0.010  -0.003
  0.001  -0.157   0.000   0.005  -0.023   0.020  -0.006   0.055  -0.021   0.000  -0.001   0.001  -0.003   0.025  -0.016  -0.026
 -0.000   0.007  -0.000   0.002   0.020  -0.019  -0.003  -0.021   0.051   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.041  -0.023   0.003  -0.044   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.015  -0.015  -0.010  -0.016   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.023  -0.003  -0.026  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.014   0.000   0.014  -0.010   0.030  -0.015   0.010  -0.033   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
  0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.979  -0.001  -0.036   0.153  -0.035   0.039  -0.167   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.012  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.003  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.153  -0.000  -0.007   0.021  -0.003   0.007  -0.027   0.005  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.035   0.000  -0.001  -0.003  -0.000  -0.000   0.005  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.167   0.000   0.007  -0.027   0.005  -0.007   0.033  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.011
  0.000   0.039  -0.000  -0.000   0.005  -0.004   0.002  -0.008   0.008  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.012   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.011  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.014   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2674: real time      0.2681
    STRESS:  cpu time      2.9544: real time      2.9617
    FORCOR:  cpu time      0.4294: real time      0.4306
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   982.73195   982.73195   982.73195
  Ewald   -1422.67043 -1058.33901 -3076.58472  -918.86315 -1219.55831 -1453.75157
  Hartree 21643.44146 22097.58272 20276.23468  -847.80464 -1064.85590 -1410.05026
  E(xc)   -4580.95030 -4580.36439 -4579.97814    -0.11339     0.00046    -0.26575
  Local  -35588.23962-36416.43937-32574.44208  1766.70422  2285.28392  2863.40243
  n-local   434.57551   420.49835   416.33893    -0.73064    -1.38947     3.05000
  augment  3755.98196  3758.65114  3758.77815    -0.07136    -0.48605    -0.56697
  Kinetic 14775.29584 14795.69683 14796.99174     1.63516     0.34403    -1.41102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.16637     0.01822     0.07051     0.75619    -0.66132     0.40685
  in kB       0.11443     0.01253     0.04850     0.52014    -0.45489     0.27985
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.26
      direct lattice vectors                 reciprocal lattice vectors
    13.594845864  0.043761469  0.085007746     0.073423034  0.041954351 -0.000127247
    -6.758401233 11.827278704 -0.129841992    -0.000276018  0.084400192  0.000693356
     0.092772077 -0.118496785 14.461205731    -0.000434083  0.000511178  0.069157501

  length of vectors
    13.595182068 13.622678434 14.461988776     0.084564329  0.084403491  0.069160752


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.393E+03   0.984E+03 -.456E+03 0.388E+03   -.103E+01 -.106E+01 0.569E+01
   0.328E+03 -.902E+02 0.195E+03   -.321E+03 0.900E+02 -.193E+03   -.740E+01 0.237E+00 -.237E+01
   -.321E+03 0.934E+02 -.244E+03   0.313E+03 -.933E+02 0.241E+03   0.763E+01 -.136E+00 0.252E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.114E+01 -.226E+01 -.182E+01
   0.202E+03 0.218E+03 -.224E+02   -.201E+03 -.220E+03 0.204E+02   -.112E+01 0.248E+01 0.204E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.676E+00 -.652E+00 -.358E+00
   0.368E+03 0.110E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.708E+01 -.169E+01 0.563E+00
   0.420E+02 0.278E+03 0.237E+03   -.406E+02 -.278E+03 -.237E+03   -.133E+01 0.692E+00 0.283E+00
   -.281E+03 -.777E+02 0.114E+03   0.288E+03 0.751E+02 -.113E+03   -.689E+01 0.255E+01 -.131E+01
   -.209E+03 -.608E+02 0.111E+03   0.212E+03 0.626E+02 -.117E+03   -.342E+01 -.174E+01 0.597E+01
   -.871E+02 0.196E+03 0.220E+03   0.843E+02 -.196E+03 -.213E+03   0.286E+01 0.278E+00 -.791E+01
   0.923E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.242E+01 -.977E+00 0.727E+01
   0.218E+03 0.898E+02 -.172E+03   -.221E+03 -.918E+02 0.178E+03   0.322E+01 0.204E+01 -.572E+01
   0.334E+02 0.233E+03 0.224E+03   -.369E+02 -.232E+03 -.224E+03   0.357E+01 -.951E+00 -.335E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.709E+01 0.521E+01 -.157E+01
   0.193E+02 0.359E+03 0.124E+03   -.111E+02 -.358E+03 -.127E+03   -.825E+01 -.302E+00 0.361E+01
   0.389E+02 -.246E+00 -.176E+03   -.357E+02 -.578E+01 0.182E+03   -.323E+01 0.602E+01 -.623E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.436E+00 0.171E+01 0.106E+02
   0.277E+03 -.861E+02 0.249E+03   -.277E+03 0.877E+02 -.238E+03   -.151E+00 -.160E+01 -.105E+02
   0.203E+03 -.230E+02 0.101E+03   -.207E+03 0.297E+02 -.108E+03   0.367E+01 -.667E+01 0.647E+01
   -.202E+02 -.344E+03 -.134E+03   0.120E+02 0.344E+03 0.138E+03   0.821E+01 -.273E+00 -.429E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.187E+03 0.182E+03   -.669E+01 -.566E+01 0.189E+01
   -.606E+02 -.258E+03 -.143E+03   0.640E+02 0.257E+03 0.143E+03   -.342E+01 0.946E+00 0.655E+00
   0.143E+03 0.339E+02 -.530E+02   -.142E+03 -.302E+02 0.523E+02   -.928E+00 -.385E+01 0.709E+00
   0.901E+02 0.783E+02 -.656E+02   -.873E+02 -.832E+02 0.637E+02   -.300E+01 0.519E+01 0.189E+01
   -.617E+02 -.152E+03 -.150E+02   0.659E+02 0.152E+03 0.110E+02   -.438E+01 -.913E+00 0.445E+01
   0.987E+02 -.705E+02 0.108E+03   -.987E+02 0.710E+02 -.107E+03   0.206E-01 -.686E+00 -.167E+01
   0.911E+02 -.748E+02 0.601E+02   -.911E+02 0.738E+02 -.662E+02   -.227E+00 0.904E+00 0.637E+01
   -.464E+02 -.505E+01 -.813E+02   0.463E+02 0.631E+01 0.873E+02   0.826E-01 -.119E+01 -.639E+01
   -.118E+03 0.693E+02 -.811E+02   0.118E+03 -.699E+02 0.795E+02   0.567E-01 0.677E+00 0.161E+01
   -.538E+02 0.769E+02 -.141E+03   0.568E+02 -.735E+02 0.139E+03   -.315E+01 -.353E+01 0.239E+01
   0.113E+03 0.115E+03 0.123E+03   -.117E+03 -.116E+03 -.120E+03   0.463E+01 0.109E+01 -.406E+01
   -.912E+02 -.560E+02 0.109E+03   0.884E+02 0.609E+02 -.107E+03   0.306E+01 -.524E+01 -.194E+01
   -.191E+02 0.134E+03 0.969E+02   0.186E+02 -.131E+03 -.100E+03   0.716E+00 -.305E+01 0.322E+01
   -.138E+03 -.366E+02 0.482E+02   0.137E+03 0.329E+02 -.474E+02   0.873E+00 0.386E+01 -.753E+00
   0.595E+02 -.789E+02 0.121E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.372E+01 -.246E+01
   0.115E+02 -.143E+03 -.116E+03   -.109E+02 0.140E+03 0.120E+03   -.688E+00 0.317E+01 -.342E+01
   -.177E+03 0.258E+02 -.228E+03   0.191E+03 -.599E+02 0.235E+03   -.142E+02 0.341E+02 -.663E+01
   -.198E+03 0.226E+03 -.113E+03   0.216E+03 -.241E+03 0.111E+03   -.180E+02 0.158E+02 0.239E+01
   0.126E+03 -.165E+03 -.254E+03   -.105E+03 0.180E+03 0.274E+03   -.204E+02 -.143E+02 -.204E+02
   -.711E+02 -.139E+03 0.268E+03   0.961E+02 0.133E+03 -.283E+03   -.251E+02 0.578E+01 0.147E+02
   0.259E+03 0.419E+02 0.316E+03   -.265E+03 -.295E+02 -.338E+03   0.549E+01 -.125E+02 0.219E+02
   0.552E+01 -.965E+02 -.246E+03   0.204E+02 0.109E+03 0.264E+03   -.260E+02 -.122E+02 -.177E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.268E+02 0.125E+02 0.142E+02
   0.314E+02 -.365E+02 -.159E+03   -.399E+02 0.391E+02 0.162E+03   0.847E+01 -.262E+01 -.327E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.141E+02 -.342E+02 0.685E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.238E+03 -.120E+03   0.180E+02 -.161E+02 -.159E+01
   -.209E+03 -.926E+02 -.125E+03   0.215E+03 0.801E+02 0.146E+03   -.616E+01 0.126E+02 -.218E+02
   -.532E+02 -.900E+02 0.239E+03   0.711E+02 0.715E+02 -.261E+03   -.179E+02 0.185E+02 0.218E+02
   0.793E+02 0.657E+02 -.267E+03   -.981E+02 -.482E+02 0.290E+03   0.189E+02 -.177E+02 -.228E+02
   -.188E+02 0.127E+03 0.295E+03   -.757E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.177E+02
   0.451E+02 0.134E+03 -.229E+03   -.701E+02 -.128E+03 0.245E+03   0.251E+02 -.593E+01 -.156E+02
   -.708E+01 0.539E+02 0.142E+03   0.153E+02 -.572E+02 -.146E+03   -.817E+01 0.340E+01 0.450E+01
   0.151E+03 0.120E+03 -.313E+03   -.177E+03 -.107E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.911E+02 0.152E+03 0.220E+03   0.703E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.151E+03 -.210E+03 0.248E+02   0.137E+03 0.229E+03 -.123E+02   0.136E+02 -.191E+02 -.125E+02
   -.993E+02 -.922E+02 -.211E+03   0.981E+02 0.920E+02 0.225E+03   0.111E+01 0.258E+00 -.140E+02
   0.411E+03 -.704E+02 0.173E+03   -.439E+03 0.563E+02 -.176E+03   0.287E+02 0.142E+02 0.282E+01
   -.100E+03 0.318E+03 0.225E+02   0.123E+03 -.329E+03 -.897E+01   -.229E+02 0.116E+02 -.136E+02
   -.318E+03 -.336E+03 0.144E+03   0.326E+03 0.365E+03 -.139E+03   -.764E+01 -.289E+02 -.485E+01
   0.369E+03 0.857E+01 0.517E+02   -.397E+03 -.274E+02 -.397E+02   0.277E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.188E+03 -.108E+03   -.370E+02 0.115E+02 0.124E+01
   0.472E+03 0.567E+02 -.127E+03   -.495E+03 -.614E+02 0.135E+03   0.235E+02 0.463E+01 -.783E+01
   -.233E+02 0.370E+03 -.167E+03   0.406E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.770E+02 -.328E+03 0.178E+02   -.994E+02 0.340E+03 -.320E+02   0.226E+02 -.120E+02 0.143E+02
   -.346E+03 -.377E+01 0.349E+02   0.368E+03 0.765E+01 -.428E+02   -.223E+02 -.385E+01 0.789E+01
   0.243E+03 -.303E+03 -.160E+03   -.279E+03 0.316E+03 0.161E+03   0.369E+02 -.127E+02 -.932E+00
   0.217E+02 -.363E+03 0.146E+03   -.395E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.699E+02 -.188E+03   0.445E+03 -.556E+02 0.191E+03   -.289E+02 -.144E+02 -.309E+01
   -.374E+03 0.189E+02 -.174E+02   0.402E+03 0.628E+00 0.631E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.297E+03 -.171E+01   -.387E+03 -.326E+03 -.325E+01   0.729E+01 0.290E+02 0.503E+01
   0.134E+03 0.203E+03 -.425E+02   -.121E+03 -.222E+03 0.299E+02   -.134E+02 0.192E+02 0.127E+02
   0.879E+02 0.124E+03 0.179E+03   -.864E+02 -.124E+03 -.192E+03   -.147E+01 0.295E+00 0.131E+02
   0.989E+02 -.325E+03 -.263E+03   -.787E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.887E+02 -.283E+03 -.391E+03   0.938E+02 0.296E+03 0.411E+03   -.516E+01 -.123E+02 -.206E+02
   0.218E+03 0.165E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.267E+02 -.133E+02 -.200E+02
   0.252E+02 0.165E+03 0.366E+03   -.493E+02 -.171E+03 -.392E+03   0.241E+02 0.615E+01 0.267E+02
   0.175E+02 -.228E+03 0.411E+03   -.154E+02 0.225E+03 -.441E+03   -.219E+01 0.297E+01 0.301E+02
   0.611E+01 0.261E+03 -.303E+03   -.884E+01 -.259E+03 0.333E+03   0.279E+01 -.290E+01 -.297E+02
   -.111E+03 0.294E+03 0.223E+03   0.908E+02 -.316E+03 -.234E+03   0.202E+02 0.220E+02 0.116E+02
   0.187E+03 -.494E+02 -.414E+03   -.193E+03 0.587E+02 0.435E+03   0.554E+01 -.935E+01 -.205E+02
   -.173E+03 0.786E+02 0.368E+03   0.179E+03 -.881E+02 -.388E+03   -.660E+01 0.952E+01 0.201E+02
   -.233E+03 -.168E+03 0.269E+03   0.260E+03 0.155E+03 -.290E+03   -.268E+02 0.134E+02 0.204E+02
   -.250E+02 -.212E+03 -.262E+03   0.492E+02 0.219E+03 0.287E+03   -.243E+02 -.703E+01 -.255E+02
   0.779E+02 0.306E+03 0.375E+03   -.827E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.384E+02 0.303E+03   -.224E+03 0.630E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.310E+02 -.811E+02 -.324E+03   0.223E+02 0.597E+02 0.342E+03   0.871E+01 0.214E+02 -.175E+02
   0.134E+03 -.155E+01 0.261E+03   -.123E+03 0.220E+02 -.279E+03   -.103E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.116E+03 -.113E+03 -.384E+03   -.955E+01 -.527E+01 0.219E+02
   -.108E+03 -.123E+03 -.379E+03   0.967E+02 0.118E+03 0.400E+03   0.116E+02 0.496E+01 -.212E+02
   -.244E+03 0.492E+02 -.275E+03   0.241E+03 -.736E+02 0.292E+03   0.268E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.137E+03   0.233E+02 -.207E+02 0.831E+01
   0.162E+03 -.397E+03 0.635E+02   -.168E+03 0.418E+03 -.663E+02   0.621E+01 -.205E+02 0.277E+01
   0.142E+03 0.268E+03 -.205E+02   -.144E+03 -.283E+03 -.135E+01   0.137E+01 0.145E+02 0.220E+02
   -.209E+03 -.135E+03 -.137E+03   0.219E+03 0.139E+03 0.132E+03   -.975E+01 -.414E+01 0.488E+01
   0.160E+03 0.218E+03 -.793E+02   -.171E+03 -.222E+03 0.546E+02   0.109E+02 0.356E+01 0.248E+02
   0.326E+03 0.298E+03 0.692E+02   -.343E+03 -.310E+03 -.788E+02   0.174E+02 0.124E+02 0.956E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.873E+02   -.223E+02 -.161E+00 0.229E+02
   -.388E+03 -.408E+02 -.501E+02   0.410E+03 0.467E+02 0.264E+02   -.222E+02 -.598E+01 0.238E+02
   0.915E+02 -.259E+03 -.260E+02   -.979E+02 0.270E+03 -.193E+01   0.640E+01 -.112E+02 0.277E+02
   0.370E+03 0.347E+02 0.674E+02   -.393E+03 -.408E+02 -.438E+02   0.233E+02 0.616E+01 -.237E+02
   0.631E+02 0.233E+03 0.101E+03   -.591E+02 -.243E+03 -.729E+02   -.401E+01 0.104E+02 -.277E+02
   0.273E+03 0.316E+02 0.200E+03   -.284E+03 -.343E+02 -.195E+03   0.108E+02 0.268E+01 -.487E+01
   0.316E+03 -.347E+02 0.769E+02   -.338E+03 0.347E+02 -.534E+02   0.216E+02 -.502E-01 -.235E+02
   -.325E+03 0.322E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.245E+02 0.206E+02 -.827E+01
   -.171E+03 0.424E+03 -.534E+02   0.177E+03 -.444E+03 0.565E+02   -.626E+01 0.201E+02 -.310E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.819E+02   -.112E+02 -.286E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.147E+03   -.163E+02 -.132E+02 -.983E+01
   -.147E+03 -.270E+03 0.446E+02   0.149E+03 0.284E+03 -.229E+02   -.239E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.333E+01 0.423E+01 -.381E+01   0.483E-12 0.171E-12 -.107E-13   0.336E+01 -.469E+01 0.380E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77356      4.85920     10.20204        -0.020101     -0.005875      0.060995
     -1.24341      2.61307     12.82670        -0.051666      0.009455      0.014833
      8.15178      9.13005      1.53446         0.069730      0.010362     -0.019045
      3.04401      7.86285      7.92299        -0.011218     -0.027609     -0.027444
      3.87294      3.93761      6.42467        -0.029565      0.023484      0.057962
     -1.21410     10.42413     11.24564         0.017500     -0.025900      0.012860
      4.92585      9.07370      1.39515         0.011380      0.032169      0.003446
      8.10686      1.33928      3.14434         0.005749      0.017802     -0.004824
      1.97882      2.67372     12.96041        -0.008932     -0.043965      0.042931
     -3.63027     11.62168     13.00877         0.022166     -0.014379     -0.006649
      5.42386      8.93629     12.80402         0.006017      0.001086     -0.018308
      1.48788      2.82515      1.56336        -0.009208      0.001221      0.018889
     10.54771      0.13206      1.39635        -0.018858      0.024162      0.002472
     -1.46763      5.21365      7.96323         0.016786      0.008404     -0.018125
      9.63691      3.93993      3.26802         0.007411     -0.002768     -0.003213
      5.07752      1.10274      3.28594         0.007210     -0.000136     -0.002660
      1.70498      5.12709     11.18231         0.006575     -0.000561     -0.018514
      8.40657      1.14044      6.23720         0.001965     -0.001469     -0.002588
     -1.50496     10.66273      8.16144         0.002590     -0.005516      0.013375
      5.20174      6.62254      3.15597        -0.006451     -0.015174      0.017540
      1.81475     10.62428     11.08480        -0.008259     -0.002576     -0.004273
     -2.73399      7.81696     11.10295         0.006369      0.001258     -0.000295
      8.39356      6.58147      6.40293        -0.003647     -0.006156      0.018377
     -1.39040      5.06891     11.14982        -0.158195      0.051317     -0.023872
      5.31020      1.31023      6.51371        -0.020807      0.072585     -0.047495
      5.32435      6.64631      6.39063        -0.035563     -0.014857      0.290956
     -3.01399      7.90413      8.03573        -0.039200     -0.111591      0.059060
      3.64886      3.87522      3.27759        -0.172158     -0.120442      0.050269
      3.27174      7.88090     11.07097        -0.078948      0.132070     -0.068645
      9.91846      3.89033      6.35194         0.000792      0.081269     -0.025931
     -4.05889     11.81444      1.70027        -0.046791      0.033974      0.033677
      1.58054      5.16097      7.93740         0.091523      0.046675     -0.275308
      1.58927     10.47611      7.85926         0.102758     -0.083503      0.125294
     -5.07768      8.97726     12.96404         0.174789     -0.066736     -0.056178
      8.31532      6.68911      3.21743         0.120655     -0.011284      0.049202
     10.95327     -0.06603     12.68963        -0.025721      0.019358     -0.069187
     11.99041      2.78205      1.41245        -0.016462      0.070875      0.031103
     11.92066      1.27683      1.53976        -0.007940     -0.039979      0.006976
     -1.34383      8.79780     11.08190         0.010174      0.021927     -0.000649
      0.02645      5.38321     11.60257         0.100607      0.008664      0.022401
     -1.93289      6.85872      7.68362        -0.022235      0.026803     -0.016959
      2.14023      6.56288      7.52947        -0.027956     -0.070486      0.016121
      6.77346      1.52464      6.83213         0.023963     -0.004915      0.012756
      5.17198     10.61485     12.31246         0.006887     -0.012831      0.002549
      6.58555      9.14838      1.54428        -0.086593     -0.001617      0.002584
     -5.00679     10.48346     12.84103        -0.008211      0.026014     -0.005495
      8.23846      2.96907      3.27516        -0.010314     -0.014169      0.000494
      4.77951      5.23876      6.79408         0.037393      0.061479     -0.004479
      4.41636      2.66998      2.81248         0.005926      0.005158     -0.002167
      2.47434      9.05741     11.56339         0.057208     -0.083853     -0.008173
      0.12397     10.27691      7.54741        -0.088296     -0.001619     -0.015877
      8.84539      4.94006      6.71479         0.040822     -0.043229     -0.003018
      0.32463      2.57943     12.78687         0.069022      0.004763     -0.017355
      1.74041      1.15102      2.06888         0.026610     -0.042085     -0.002657
      6.89418      6.37827      2.78284        -0.101040     -0.012556     -0.019267
     10.97582      3.52537      2.24113         0.033191     -0.024304     -0.037075
     -2.26776     10.90902     12.33630        -0.023115      0.014241      0.019540
     -1.86275      3.74419     11.81818         0.011069      0.006399     -0.015257
     11.15959      4.11789      7.21483        -0.004456     -0.019916     -0.008459
      4.45965      7.69379      7.14731         0.093507     -0.062844     -0.064902
      4.69366      0.17651      7.29158        -0.014375     -0.046134      0.027576
      4.71054      7.92587     11.52785         0.062080      0.000538      0.032344
      4.45079      7.89238      2.36442         0.002350     -0.007605      0.015611
     -2.93255     11.79013      2.72186         0.002350     -0.000278      0.004042
     -4.24143      7.68418      7.15025         0.022869      0.022551      0.011185
      2.45849      3.84342     11.96417         0.004353      0.039661     -0.038009
      2.20890      3.84898      2.81635         0.099285      0.012156      0.035768
      3.06043     11.76200     11.54625         0.050112      0.013393      0.040813
      8.78373      8.01434      2.54652        -0.010940     -0.026308      0.013695
      2.20719     11.62553      7.10714         0.016833      0.054142     -0.040368
      2.44811      4.11319      7.19042        -0.036955      0.039420      0.051330
     -4.06961      8.23041     12.12916        -0.114715      0.077531      0.086210
      9.18117      0.83531      2.07730         0.013836     -0.007435     -0.008507
     -0.20711      3.22912      1.65435        -0.018603     -0.006450     -0.006901
      0.27501     10.83815     11.70536        -0.010964      0.000724      0.003515
     -2.35419      6.15234     11.56561         0.072442     -0.085390     -0.015145
      0.19132      5.05149      7.38471        -0.063450     -0.001611     -0.006862
      2.32433      9.16366      7.33198        -0.050124      0.092410      0.000380
      4.57193      2.62895      7.01622         0.047707     -0.081453      0.000514
      7.11923      8.53086     12.73267        -0.094108     -0.014790     -0.015012
      4.33655     10.46857      1.86550         0.015431     -0.037245      0.000155
      2.59860      1.28437     12.52051        -0.007699      0.022351     -0.007212
      9.27224      5.60439      2.79301        -0.050748      0.053211      0.003839
      6.71888      6.77012      6.92395        -0.008396     -0.002925     -0.010561
      6.62588      0.90470      2.67893        -0.015435      0.003077     -0.009958
     -2.48095      9.28602      7.72850         0.037872      0.071677     -0.017398
      2.60063      6.58882     11.44566        -0.041700     -0.063502      0.030815
      4.35045      5.14115      2.88837         0.077786      0.134398     -0.032769
     11.74713      1.24894     12.39728        -0.004671     -0.028688     -0.006002
     -4.87581     10.51194      1.97019        -0.001796     -0.000113      0.001927
      9.38534      2.51197      6.68010        -0.018286     -0.040093      0.003145
     11.75453      3.04979     14.37748         0.009239     -0.010009     -0.020849
     -1.51015     11.08643      9.79069        -0.007082      0.005163     -0.037385
     -1.43055      4.81721      9.64737         0.016138      0.010962      0.030911
      3.32090      7.94463      9.48649        -0.001911     -0.014329      0.130579
      5.01271      1.19128      5.04317         0.015710      0.000653      0.041686
      4.72280      8.61790     14.31361         0.004926     -0.002726      0.015753
     -3.50249     11.80276      0.30295         0.002353      0.000739     -0.022108
     10.31973      4.04704      4.89192        -0.006172     -0.004994      0.036363
      5.16068      6.85562      4.92519        -0.022381      0.011650     -0.254902
     -3.44004      7.72892      9.48746         0.022342      0.003577     -0.088869
      1.69279      4.94696      9.40697         0.004215     -0.010461      0.261800
      3.57876      3.85977      4.86350         0.007360      0.008203     -0.125854
     10.41782     -0.04685     14.09488         0.001460      0.003414      0.032860
     -4.82143      8.70587     -0.00768        -0.012605      0.012642      0.010494
      8.40567      0.70869      4.61184        -0.007086     -0.004957      0.012689
      1.89216     10.56082      9.33180        -0.020527     -0.001442     -0.106560
      2.15924      3.15461      0.03968        -0.001307     -0.005416     -0.058412
      8.37962      6.94906      4.71635        -0.013449     -0.007962     -0.078675
 -----------------------------------------------------------------------------------
    total drift:                                0.027861     -0.457124     -0.005602


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65261390 eV

  energy  without entropy=    -1006.65261390  energy(sigma->0) =    -1006.65261390
 
 d Force =-0.1584498E-02[-0.111E-01, 0.792E-02]  d Energy =-0.1132502E-02-0.452E-03
 d Force =-0.1341783E+01[-0.140E+01,-0.128E+01]  d Ewald  =-0.1196091E+01-0.146E+00


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


    POTLOK:  cpu time      2.3821: real time      2.3880


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


 stress matrix after NEB project (eV)
      0.16637      0.75433      0.40685
      0.75619      0.01822     -0.65753
      0.40914     -0.66132      0.07051
  FORCES: max atom, RMS     0.293853    0.091446
  FORCE total and by dimension    0.954720    0.290956
  Stress total and by dimension    1.541573    0.756191
 Steepest descent step on ions:
 trial-energy change:    0.001133  1 .order    0.001631   -0.008070    0.011333
  (g-gl).g = 0.807E-02      g.g   = 0.807E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.792E-02   g(Stress)= 0.153E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.45416  (harmonic =   0.41593) maximal distance =0.00154209
 next E    = -1006.655626   (d E  =  -0.00188)


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


    WAVPRE:  cpu time      0.0225: real time      0.0227
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0024: real time      0.0024

 real space projection operators:
  total allocation   :      46233.47 KBytes
  max/ min on nodes  :       1780.71       1028.39

    ORTHCH:  cpu time      0.1714: real time      0.1718
    POTLOK:  cpu time      2.3806: real time      2.3865
    EDDIAG:  cpu time      0.4936: real time      0.4948
     LOOP+:  cpu time    148.9000: real time    149.3033


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




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


    TRIAL :  cpu time      2.6767: real time      2.6836
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6851: real time      2.6920

 eigenvalue-minimisations  :  2810
 total energy-change (2. order) :-0.8763956E-03  (-0.2536517E-01)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2991036 magnetization      -0.0694731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.63470013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10132532
  PAW double counting   =     84535.58419160   -91968.81310418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.98353015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65348830 eV

  energy without entropy =    -1006.65348830  energy(sigma->0) =    -1006.65348830


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




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


    TRIAL :  cpu time      3.4318: real time      3.4407
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4330: real time      3.4419

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.2719166E-02  (-0.2719125E-02)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2991036 magnetization      -0.0694731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.63470013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10132532
  PAW double counting   =     84535.58419160   -91968.81310418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.98624931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65620747 eV

  energy without entropy =    -1006.65620747  energy(sigma->0) =    -1006.65620747


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




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


    TRIAL :  cpu time      3.1557: real time      3.1638
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1567: real time      3.1652

 eigenvalue-minimisations  :  3380
 total energy-change (2. order) :-0.5793478E-04  (-0.5793052E-04)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2991036 magnetization      -0.0694731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.63470013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10132532
  PAW double counting   =     84535.58419160   -91968.81310418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.98630725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65626540 eV

  energy without entropy =    -1006.65626540  energy(sigma->0) =    -1006.65626540


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




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


    TRIAL :  cpu time      2.6477: real time      2.6547
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6486: real time      2.6561

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) :-0.5503694E-05  (-0.5503685E-05)
 number of electron     771.0000200 magnetization       1.0000001
 augmentation part      164.2991036 magnetization      -0.0694731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.63470013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10132532
  PAW double counting   =     84535.58419160   -91968.81310418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.98631275
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65627091 eV

  energy without entropy =    -1006.65627091  energy(sigma->0) =    -1006.65627091


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




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


    TRIAL :  cpu time      2.1697: real time      2.1753
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      2.3224: real time      2.3286

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5426264E-06  (-0.5407718E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2989149 magnetization      -0.0693450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.63470013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10132532
  PAW double counting   =     84535.58419160   -91968.81310418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.98631329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65627145 eV

  energy without entropy =    -1006.65627145  energy(sigma->0) =    -1006.65627145


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




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


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.7784: real time      1.7827
    TRIAL :  cpu time      1.8361: real time      1.8411
    CORREC:  cpu time      3.1900: real time      3.1984
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.4187: real time      7.4384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1276386E-02  (-0.3784408E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.3008312 magnetization      -0.0692896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.23994430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09002648
  PAW double counting   =     84537.43772951   -91970.56890131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.46623467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65499506 eV

  energy without entropy =    -1006.65499506  energy(sigma->0) =    -1006.65499506


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




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


    POTLOK:  cpu time      0.4607: real time      0.4619
    SETDIJ:  cpu time      1.8495: real time      1.8540
    TRIAL :  cpu time      1.9643: real time      1.9696
    CORREC:  cpu time      3.2086: real time      3.2168
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6358: real time      7.6556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3796655E-03  (-0.1042314E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.3002939 magnetization      -0.0693235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.40783231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09330242
  PAW double counting   =     84538.19340452   -91971.53259125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.09398734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65537473 eV

  energy without entropy =    -1006.65537473  energy(sigma->0) =    -1006.65537473


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




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


    POTLOK:  cpu time      0.4616: real time      0.4628
    SETDIJ:  cpu time      1.8444: real time      1.8489
    TRIAL :  cpu time      1.8883: real time      1.8931
    CORREC:  cpu time      3.2888: real time      3.2972
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.6362: real time      7.6560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1058530E-03  (-0.5265985E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.3001476 magnetization      -0.0693630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.30556638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08829519
  PAW double counting   =     84538.16939990   -91971.46246638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.23747215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65548058 eV

  energy without entropy =    -1006.65548058  energy(sigma->0) =    -1006.65548058


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




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


    POTLOK:  cpu time      0.4753: real time      0.4765
    SETDIJ:  cpu time      1.9478: real time      1.9525
    TRIAL :  cpu time      1.8939: real time      1.8991
    CORREC:  cpu time      3.3580: real time      3.3666
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.8274: real time      7.8480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4488550E-04  (-0.3714214E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2990490 magnetization      -0.0693869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.37966970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09075796
  PAW double counting   =     84538.17291253   -91971.45124839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.18060710
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65552547 eV

  energy without entropy =    -1006.65552547  energy(sigma->0) =    -1006.65552547


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.9216: real time      1.9263
    TRIAL :  cpu time      1.8479: real time      1.8530
    CORREC:  cpu time      3.2182: real time      3.2265
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6021: real time      7.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3433085E-04  (-0.3290430E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2986451 magnetization      -0.0693618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.29011349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08701974
  PAW double counting   =     84537.88977587   -91971.05623758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.37833358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65555980 eV

  energy without entropy =    -1006.65555980  energy(sigma->0) =    -1006.65555980


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




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


    POTLOK:  cpu time      0.4669: real time      0.4681
    SETDIJ:  cpu time      1.8874: real time      1.8921
    TRIAL :  cpu time      1.8894: real time      1.8946
    CORREC:  cpu time      3.2736: real time      3.2819
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.6703: real time      7.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2946499E-04  (-0.1907930E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2990721 magnetization      -0.0693081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.30647960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08756671
  PAW double counting   =     84537.68756641   -91970.80441613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.41215590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65558926 eV

  energy without entropy =    -1006.65558926  energy(sigma->0) =    -1006.65558926


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




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


    POTLOK:  cpu time      0.4625: real time      0.4637
    SETDIJ:  cpu time      1.8583: real time      1.8628
    TRIAL :  cpu time      1.8873: real time      1.8924
    CORREC:  cpu time      3.1983: real time      3.2065
    CHARGE:  cpu time      0.1626: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      7.5702: real time      7.5897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127406E-04  (-0.3503274E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994471 magnetization      -0.0692246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.37209304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09034247
  PAW double counting   =     84537.58624364   -91970.73053541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.32189743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65561054 eV

  energy without entropy =    -1006.65561054  energy(sigma->0) =    -1006.65561054


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




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


    POTLOK:  cpu time      0.4909: real time      0.4921
    SETDIJ:  cpu time      1.9145: real time      1.9192
    TRIAL :  cpu time      1.9881: real time      1.9935
    CORREC:  cpu time      3.3411: real time      3.3496
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.8881: real time      7.9085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4649171E-04  (-0.1663155E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2996795 magnetization      -0.0692350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.35029938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09009733
  PAW double counting   =     84537.19873503   -91970.34991024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.33660900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65565703 eV

  energy without entropy =    -1006.65565703  energy(sigma->0) =    -1006.65565703


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




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


    POTLOK:  cpu time      0.4649: real time      0.4661
    SETDIJ:  cpu time      1.8630: real time      1.8675
    TRIAL :  cpu time      1.8365: real time      1.8415
    CORREC:  cpu time      3.2312: real time      3.2394
    CHARGE:  cpu time      0.1548: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5514: real time      7.5709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022694E-04  (-0.6963721E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2999881 magnetization      -0.0692706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.34592182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09016350
  PAW double counting   =     84537.05268674   -91970.21752946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.32740545
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65567726 eV

  energy without entropy =    -1006.65567726  energy(sigma->0) =    -1006.65567726


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




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


    POTLOK:  cpu time      0.4771: real time      0.4783
    SETDIJ:  cpu time      1.8909: real time      1.8955
    TRIAL :  cpu time      1.8661: real time      1.8712
    CORREC:  cpu time      3.2030: real time      3.2112
    EDDIAG:  cpu time      0.4909: real time      0.4922
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      8.0794: real time      8.1004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3902765E-05  (-0.7192246E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2998077 magnetization      -0.0693202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73584272
  Ewald energy   TEWEN  =     -5557.92035509
  -Hartree energ DENC   =    -64016.40266128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09231685
  PAW double counting   =     84537.12203634   -91970.32152053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.23818177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568116 eV

  energy without entropy =    -1006.65568116  energy(sigma->0) =    -1006.65568116


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


  average scaling for gradient   0.4004


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2898       2 -53.6496       3 -53.6170       4 -55.0327       5 -55.0106
       6 -50.9658       7 -51.6202       8 -50.9702       9 -51.7334      10-104.4015
      11-105.3245      12-105.3297      13-104.3902      14-106.1900      15-105.1901
      16-105.2123      17-105.8179      18-105.2443      19-105.2620      20-105.6885
      21-105.1951      22-105.1954      23-106.1637      24 -85.3685      25 -85.4052
      26 -86.4955      27 -84.9147      28 -85.4669      29 -85.5363      30 -84.9234
      31 -84.9577      32 -86.5279      33 -85.4223      34 -84.9205      35 -85.3338
      36 -84.9302      37 -84.9133      38-124.8072      39-123.2528      40-125.5216
      41-125.3729      42-127.4346      43-125.4099      44-125.0521      45-124.8988
      46-124.8232      47-123.2367      48-127.3881      49-125.3925      50-125.4108
      51-125.4295      52-125.3742      53-124.9548      54-125.0832      55-125.4892
      56-125.1022      57-123.0063      58-126.1871      59-125.3174      60-127.2972
      61-125.3390      62-125.4209      63-123.6574      64-125.0194      65-125.3092
      66-123.8767      67-125.3410      68-124.9827      69-126.1774      70-125.3524
      71-127.3038      72-125.1061      73-122.9691      74-125.1002      75-123.1455
      76-125.2782      77-126.2717      78-126.7278      79-126.7138      80-125.1284
      81-123.2569      82-123.3202      83-125.2449      84-126.2660      85-123.1704
      86-125.1008      87-125.6899      88-125.5771      89-126.0076      90-126.0127
      91-125.1063      92-125.9223      93-123.1881      94-125.6615      95-126.9521
      96-125.4631      97-123.5538      98-124.8900      99-125.0199     100-126.2808
     101-125.0014     102-126.3550     103-126.9055     104-124.8419     105-125.9208
     106-123.1795     107-125.4913     108-123.6183     109-125.6337
 
 
 
 E-fermi :   0.2597     XC(G=0):  -6.6127     alpha+bet : -6.0376

 Fermi energy:         0.2597100740

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9840      1.00000
      2    -140.9604      1.00000
      3    -139.5957      1.00000
      4    -139.5600      1.00000
      5    -137.6699      1.00000
      6    -137.5548      1.00000
      7    -136.9047      1.00000
      8    -136.8976      1.00000
      9    -113.5252      1.00000
     10    -107.0154      1.00000
     11    -106.9883      1.00000
     12    -106.6424      1.00000
     13    -106.5126      1.00000
     14    -106.1540      1.00000
     15    -106.1489      1.00000
     16    -106.0860      1.00000
     17    -106.0695      1.00000
     18    -106.0338      1.00000
     19    -106.0161      1.00000
     20    -106.0157      1.00000
     21    -106.0151      1.00000
     22    -105.2221      1.00000
     23    -105.2111      1.00000
     24     -95.2274      1.00000
     25     -95.2061      1.00000
     26     -95.2033      1.00000
     27     -95.1837      1.00000
     28     -95.1779      1.00000
     29     -95.1554      1.00000
     30     -93.8250      1.00000
     31     -93.8235      1.00000
     32     -93.7928      1.00000
     33     -93.7902      1.00000
     34     -93.7873      1.00000
     35     -93.7583      1.00000
     36     -91.9363      1.00000
     37     -91.8641      1.00000
     38     -91.8544      1.00000
     39     -91.8217      1.00000
     40     -91.7481      1.00000
     41     -91.7390      1.00000
     42     -91.1308      1.00000
     43     -91.1249      1.00000
     44     -91.1183      1.00000
     45     -91.1106      1.00000
     46     -91.1106      1.00000
     47     -91.1051      1.00000
     48     -69.4938      1.00000
     49     -69.4444      1.00000
     50     -69.4328      1.00000
     51     -66.7631      1.00000
     52     -66.7404      1.00000
     53     -66.7393      1.00000
     54     -66.7280      1.00000
     55     -66.7117      1.00000
     56     -66.6999      1.00000
     57     -66.4171      1.00000
     58     -66.3750      1.00000
     59     -66.3198      1.00000
     60     -66.2862      1.00000
     61     -66.2456      1.00000
     62     -66.1897      1.00000
     63     -65.9051      1.00000
     64     -65.9000      1.00000
     65     -65.8924      1.00000
     66     -65.8875      1.00000
     67     -65.8496      1.00000
     68     -65.8476      1.00000
     69     -65.8440      1.00000
     70     -65.8279      1.00000
     71     -65.8233      1.00000
     72     -65.8073      1.00000
     73     -65.8022      1.00000
     74     -65.7839      1.00000
     75     -65.7810      1.00000
     76     -65.7713      1.00000
     77     -65.7694      1.00000
     78     -65.7684      1.00000
     79     -65.7641      1.00000
     80     -65.7632      1.00000
     81     -65.7603      1.00000
     82     -65.7557      1.00000
     83     -65.7040      1.00000
     84     -65.7024      1.00000
     85     -65.7011      1.00000
     86     -65.6833      1.00000
     87     -64.9929      1.00000
     88     -64.9839      1.00000
     89     -64.9555      1.00000
     90     -64.9440      1.00000
     91     -64.9043      1.00000
     92     -64.8921      1.00000
     93     -26.1490      1.00000
     94     -25.8081      1.00000
     95     -25.1758      1.00000
     96     -25.0371      1.00000
     97     -24.8314      1.00000
     98     -24.7910      1.00000
     99     -24.7862      1.00000
    100     -24.7729      1.00000
    101     -24.4281      1.00000
    102     -24.4061      1.00000
    103     -24.3189      1.00000
    104     -24.2485      1.00000
    105     -24.2399      1.00000
    106     -24.2125      1.00000
    107     -24.1535      1.00000
    108     -23.8477      1.00000
    109     -23.7088      1.00000
    110     -23.3705      1.00000
    111     -23.1327      1.00000
    112     -23.0918      1.00000
    113     -23.0380      1.00000
    114     -23.0091      1.00000
    115     -22.9429      1.00000
    116     -22.9123      1.00000
    117     -22.8967      1.00000
    118     -22.8371      1.00000
    119     -22.4081      1.00000
    120     -22.4015      1.00000
    121     -22.3066      1.00000
    122     -22.2694      1.00000
    123     -22.2237      1.00000
    124     -22.2012      1.00000
    125     -22.1749      1.00000
    126     -22.1665      1.00000
    127     -22.1589      1.00000
    128     -22.1518      1.00000
    129     -22.1293      1.00000
    130     -22.0768      1.00000
    131     -22.0508      1.00000
    132     -22.0278      1.00000
    133     -21.9787      1.00000
    134     -21.9407      1.00000
    135     -21.9136      1.00000
    136     -21.7936      1.00000
    137     -21.7804      1.00000
    138     -21.7748      1.00000
    139     -21.7673      1.00000
    140     -21.7214      1.00000
    141     -21.6994      1.00000
    142     -21.6971      1.00000
    143     -21.6614      1.00000
    144     -21.6442      1.00000
    145     -21.6120      1.00000
    146     -21.6080      1.00000
    147     -21.6037      1.00000
    148     -21.5863      1.00000
    149     -21.4740      1.00000
    150     -21.4383      1.00000
    151     -20.5370      1.00000
    152     -20.4949      1.00000
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    154     -20.4252      1.00000
    155     -19.9381      1.00000
    156     -19.8237      1.00000
    157     -19.6266      1.00000
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    164     -19.1410      1.00000
    165     -14.7495      1.00000
    166     -13.8386      1.00000
    167     -13.5263      1.00000
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    172     -12.4937      1.00000
    173     -12.0343      1.00000
    174     -11.9263      1.00000
    175     -11.9077      1.00000
    176     -11.7483      1.00000
    177     -11.6536      1.00000
    178     -11.6021      1.00000
    179     -11.3969      1.00000
    180     -11.3930      1.00000
    181     -11.0852      1.00000
    182     -10.8199      1.00000
    183     -10.4951      1.00000
    184     -10.4220      1.00000
    185     -10.3923      1.00000
    186     -10.2732      1.00000
    187     -10.2128      1.00000
    188     -10.0394      1.00000
    189      -9.9764      1.00000
    190      -9.9301      1.00000
    191      -9.7471      1.00000
    192      -9.7220      1.00000
    193      -9.6412      1.00000
    194      -9.6043      1.00000
    195      -9.5661      1.00000
    196      -9.5335      1.00000
    197      -9.5017      1.00000
    198      -9.4813      1.00000
    199      -9.3563      1.00000
    200      -9.3285      1.00000
    201      -9.2983      1.00000
    202      -9.2045      1.00000
    203      -9.0772      1.00000
    204      -9.0504      1.00000
    205      -8.9781      1.00000
    206      -8.9114      1.00000
    207      -8.8756      1.00000
    208      -8.8548      1.00000
    209      -8.7994      1.00000
    210      -8.7417      1.00000
    211      -8.6610      1.00000
    212      -8.6427      1.00000
    213      -8.5399      1.00000
    214      -8.5307      1.00000
    215      -8.5069      1.00000
    216      -8.4821      1.00000
    217      -8.3801      1.00000
    218      -8.3283      1.00000
    219      -8.3194      1.00000
    220      -8.2929      1.00000
    221      -8.2129      1.00000
    222      -8.1994      1.00000
    223      -8.0974      1.00000
    224      -7.9925      1.00000
    225      -7.9041      1.00000
    226      -7.8854      1.00000
    227      -7.7887      1.00000
    228      -7.5497      1.00000
    229      -7.4595      1.00000
    230      -7.4281      1.00000
    231      -7.3925      1.00000
    232      -7.1524      1.00000
    233      -7.1009      1.00000
    234      -7.0337      1.00000
    235      -7.0111      1.00000
    236      -6.9701      1.00000
    237      -6.9364      1.00000
    238      -6.9108      1.00000
    239      -6.8187      1.00000
    240      -6.7713      1.00000
    241      -6.7193      1.00000
    242      -6.6793      1.00000
    243      -6.6110      1.00000
    244      -6.5547      1.00000
    245      -6.5332      1.00000
    246      -6.4416      1.00000
    247      -6.4250      1.00000
    248      -6.3808      1.00000
    249      -6.3750      1.00000
    250      -6.3281      1.00000
    251      -6.3006      1.00000
    252      -6.2874      1.00000
    253      -6.2731      1.00000
    254      -6.2074      1.00000
    255      -6.1699      1.00000
    256      -6.1474      1.00000
    257      -6.1273      1.00000
    258      -6.0783      1.00000
    259      -6.0628      1.00000
    260      -6.0551      1.00000
    261      -5.9939      1.00000
    262      -5.9851      1.00000
    263      -5.9750      1.00000
    264      -5.9340      1.00000
    265      -5.9167      1.00000
    266      -5.8620      1.00000
    267      -5.8456      1.00000
    268      -5.8266      1.00000
    269      -5.7959      1.00000
    270      -5.7740      1.00000
    271      -5.7509      1.00000
    272      -5.7051      1.00000
    273      -5.6904      1.00000
    274      -5.6653      1.00000
    275      -5.6503      1.00000
    276      -5.6469      1.00000
    277      -5.6264      1.00000
    278      -5.6140      1.00000
    279      -5.5918      1.00000
    280      -5.5761      1.00000
    281      -5.5642      1.00000
    282      -5.5424      1.00000
    283      -5.4955      1.00000
    284      -5.4510      1.00000
    285      -5.4241      1.00000
    286      -5.4130      1.00000
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    520       9.7091      0.00000
 Fermi energy:         0.2597100740

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9843      1.00000
      2    -140.9598      1.00000
      3    -139.5957      1.00000
      4    -139.5600      1.00000
      5    -137.6696      1.00000
      6    -137.5549      1.00000
      7    -136.9047      1.00000
      8    -136.8977      1.00000
      9    -113.6065      1.00000
     10    -107.0153      1.00000
     11    -106.9883      1.00000
     12    -106.6424      1.00000
     13    -106.5126      1.00000
     14    -106.1540      1.00000
     15    -106.1488      1.00000
     16    -106.0860      1.00000
     17    -106.0695      1.00000
     18    -106.0338      1.00000
     19    -106.0162      1.00000
     20    -106.0157      1.00000
     21    -106.0150      1.00000
     22    -105.2222      1.00000
     23    -105.2111      1.00000
     24     -95.2275      1.00000
     25     -95.2062      1.00000
     26     -95.2033      1.00000
     27     -95.1843      1.00000
     28     -95.1777      1.00000
     29     -95.1554      1.00000
     30     -93.8249      1.00000
     31     -93.8235      1.00000
     32     -93.7928      1.00000
     33     -93.7902      1.00000
     34     -93.7873      1.00000
     35     -93.7583      1.00000
     36     -91.9361      1.00000
     37     -91.8635      1.00000
     38     -91.8541      1.00000
     39     -91.8217      1.00000
     40     -91.7480      1.00000
     41     -91.7390      1.00000
     42     -91.1308      1.00000
     43     -91.1249      1.00000
     44     -91.1183      1.00000
     45     -91.1106      1.00000
     46     -91.1106      1.00000
     47     -91.1051      1.00000
     48     -69.5263      1.00000
     49     -69.5130      1.00000
     50     -69.5057      1.00000
     51     -66.7631      1.00000
     52     -66.7404      1.00000
     53     -66.7394      1.00000
     54     -66.7280      1.00000
     55     -66.7117      1.00000
     56     -66.6999      1.00000
     57     -66.4171      1.00000
     58     -66.3749      1.00000
     59     -66.3199      1.00000
     60     -66.2862      1.00000
     61     -66.2456      1.00000
     62     -66.1897      1.00000
     63     -65.9050      1.00000
     64     -65.8999      1.00000
     65     -65.8924      1.00000
     66     -65.8874      1.00000
     67     -65.8496      1.00000
     68     -65.8476      1.00000
     69     -65.8439      1.00000
     70     -65.8279      1.00000
     71     -65.8233      1.00000
     72     -65.8073      1.00000
     73     -65.8022      1.00000
     74     -65.7839      1.00000
     75     -65.7810      1.00000
     76     -65.7713      1.00000
     77     -65.7694      1.00000
     78     -65.7685      1.00000
     79     -65.7641      1.00000
     80     -65.7632      1.00000
     81     -65.7603      1.00000
     82     -65.7557      1.00000
     83     -65.7041      1.00000
     84     -65.7024      1.00000
     85     -65.7011      1.00000
     86     -65.6833      1.00000
     87     -64.9929      1.00000
     88     -64.9839      1.00000
     89     -64.9555      1.00000
     90     -64.9440      1.00000
     91     -64.9043      1.00000
     92     -64.8921      1.00000
     93     -26.1452      1.00000
     94     -25.8039      1.00000
     95     -25.1722      1.00000
     96     -25.0345      1.00000
     97     -24.8291      1.00000
     98     -24.7900      1.00000
     99     -24.7859      1.00000
    100     -24.7726      1.00000
    101     -24.4281      1.00000
    102     -24.4060      1.00000
    103     -24.3150      1.00000
    104     -24.2482      1.00000
    105     -24.2399      1.00000
    106     -24.2124      1.00000
    107     -24.1535      1.00000
    108     -23.8421      1.00000
    109     -23.7037      1.00000
    110     -23.3650      1.00000
    111     -23.1257      1.00000
    112     -23.0899      1.00000
    113     -23.0290      1.00000
    114     -23.0074      1.00000
    115     -22.9426      1.00000
    116     -22.9120      1.00000
    117     -22.8944      1.00000
    118     -22.8353      1.00000
    119     -22.4057      1.00000
    120     -22.4009      1.00000
    121     -22.2982      1.00000
    122     -22.2688      1.00000
    123     -22.2210      1.00000
    124     -22.2010      1.00000
    125     -22.1740      1.00000
    126     -22.1659      1.00000
    127     -22.1585      1.00000
    128     -22.1498      1.00000
    129     -22.1292      1.00000
    130     -22.0762      1.00000
    131     -22.0504      1.00000
    132     -22.0264      1.00000
    133     -21.9783      1.00000
    134     -21.9407      1.00000
    135     -21.9135      1.00000
    136     -21.7936      1.00000
    137     -21.7804      1.00000
    138     -21.7736      1.00000
    139     -21.7669      1.00000
    140     -21.7208      1.00000
    141     -21.6993      1.00000
    142     -21.6971      1.00000
    143     -21.6614      1.00000
    144     -21.6440      1.00000
    145     -21.6119      1.00000
    146     -21.6080      1.00000
    147     -21.6036      1.00000
    148     -21.5861      1.00000
    149     -21.4740      1.00000
    150     -21.4383      1.00000
    151     -20.5282      1.00000
    152     -20.4936      1.00000
    153     -20.4843      1.00000
    154     -20.4252      1.00000
    155     -19.9288      1.00000
    156     -19.8236      1.00000
    157     -19.6260      1.00000
    158     -19.5614      1.00000
    159     -19.3638      1.00000
    160     -19.3550      1.00000
    161     -19.2827      1.00000
    162     -19.2734      1.00000
    163     -19.1877      1.00000
    164     -19.1410      1.00000
    165     -14.7468      1.00000
    166     -13.8361      1.00000
    167     -13.5228      1.00000
    168     -13.1149      1.00000
    169     -12.9956      1.00000
    170     -12.7820      1.00000
    171     -12.5040      1.00000
    172     -12.4923      1.00000
    173     -12.0340      1.00000
    174     -11.9257      1.00000
    175     -11.9070      1.00000
    176     -11.7470      1.00000
    177     -11.6533      1.00000
    178     -11.6019      1.00000
    179     -11.3945      1.00000
    180     -11.3920      1.00000
    181     -11.0806      1.00000
    182     -10.8167      1.00000
    183     -10.4943      1.00000
    184     -10.4192      1.00000
    185     -10.3905      1.00000
    186     -10.2717      1.00000
    187     -10.2116      1.00000
    188     -10.0360      1.00000
    189      -9.9748      1.00000
    190      -9.9285      1.00000
    191      -9.7457      1.00000
    192      -9.7216      1.00000
    193      -9.6404      1.00000
    194      -9.6033      1.00000
    195      -9.5651      1.00000
    196      -9.5325      1.00000
    197      -9.5006      1.00000
    198      -9.4805      1.00000
    199      -9.3558      1.00000
    200      -9.3278      1.00000
    201      -9.2973      1.00000
    202      -9.2035      1.00000
    203      -9.0759      1.00000
    204      -9.0500      1.00000
    205      -8.9776      1.00000
    206      -8.9090      1.00000
    207      -8.8753      1.00000
    208      -8.8539      1.00000
    209      -8.7982      1.00000
    210      -8.7414      1.00000
    211      -8.6605      1.00000
    212      -8.6399      1.00000
    213      -8.5390      1.00000
    214      -8.5302      1.00000
    215      -8.5064      1.00000
    216      -8.4809      1.00000
    217      -8.3798      1.00000
    218      -8.3282      1.00000
    219      -8.3191      1.00000
    220      -8.2925      1.00000
    221      -8.2122      1.00000
    222      -8.1987      1.00000
    223      -8.0970      1.00000
    224      -7.9924      1.00000
    225      -7.8989      1.00000
    226      -7.8811      1.00000
    227      -7.7791      1.00000
    228      -7.5443      1.00000
    229      -7.4576      1.00000
    230      -7.4242      1.00000
    231      -7.3895      1.00000
    232      -7.1477      1.00000
    233      -7.0894      1.00000
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    235      -7.0076      1.00000
    236      -6.9696      1.00000
    237      -6.9345      1.00000
    238      -6.9087      1.00000
    239      -6.8141      1.00000
    240      -6.7686      1.00000
    241      -6.7185      1.00000
    242      -6.6771      1.00000
    243      -6.6090      1.00000
    244      -6.5522      1.00000
    245      -6.5318      1.00000
    246      -6.4394      1.00000
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    248      -6.3801      1.00000
    249      -6.3740      1.00000
    250      -6.3276      1.00000
    251      -6.2998      1.00000
    252      -6.2858      1.00000
    253      -6.2710      1.00000
    254      -6.2067      1.00000
    255      -6.1653      1.00000
    256      -6.1436      1.00000
    257      -6.1265      1.00000
    258      -6.0759      1.00000
    259      -6.0606      1.00000
    260      -6.0531      1.00000
    261      -5.9928      1.00000
    262      -5.9819      1.00000
    263      -5.9732      1.00000
    264      -5.9301      1.00000
    265      -5.9153      1.00000
    266      -5.8604      1.00000
    267      -5.8440      1.00000
    268      -5.8252      1.00000
    269      -5.7945      1.00000
    270      -5.7730      1.00000
    271      -5.7491      1.00000
    272      -5.7004      1.00000
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    276      -5.6459      1.00000
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    280      -5.5750      1.00000
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    289      -5.3286      1.00000
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    300      -5.0905      1.00000
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    354      -3.3914      1.00000
    355      -3.3616      1.00000
    356      -3.3547      1.00000
    357      -3.3183      1.00000
    358      -3.3038      1.00000
    359      -3.2992      1.00000
    360      -3.2633      1.00000
    361      -3.2415      1.00000
    362      -3.2010      1.00000
    363      -3.1896      1.00000
    364      -3.1344      1.00000
    365      -2.9414      1.00000
    366      -2.9175      1.00000
    367      -2.8843      1.00000
    368      -2.8431      1.00000
    369      -2.8353      1.00000
    370      -2.7706      1.00000
    371      -2.5483      1.00000
    372      -2.4813      1.00000
    373      -2.2953      1.00000
    374      -2.2242      1.00000
    375      -2.0084      1.00000
    376      -1.9882      1.00000
    377      -1.9103      1.00000
    378      -1.8781      1.00000
    379      -1.8752      1.00000
    380      -1.8671      1.00000
    381      -0.1143      1.00000
    382      -0.1100      1.00000
    383      -0.1005      1.00000
    384      -0.0527      1.00000
    385      -0.0456      1.00000
    386       1.3762      0.00000
    387       3.3434      0.00000
    388       4.0556      0.00000
    389       4.1531      0.00000
    390       4.4643      0.00000
    391       4.5079      0.00000
    392       4.7274      0.00000
    393       4.9439      0.00000
    394       4.9782      0.00000
    395       5.0274      0.00000
    396       5.0751      0.00000
    397       5.1970      0.00000
    398       5.2843      0.00000
    399       5.3880      0.00000
    400       5.4551      0.00000
    401       5.4939      0.00000
    402       5.5570      0.00000
    403       5.6064      0.00000
    404       5.7410      0.00000
    405       5.7677      0.00000
    406       5.8192      0.00000
    407       5.8453      0.00000
    408       5.8499      0.00000
    409       5.9035      0.00000
    410       5.9709      0.00000
    411       6.0136      0.00000
    412       6.1433      0.00000
    413       6.1959      0.00000
    414       6.2291      0.00000
    415       6.3044      0.00000
    416       6.3346      0.00000
    417       6.3849      0.00000
    418       6.4163      0.00000
    419       6.4969      0.00000
    420       6.5748      0.00000
    421       6.5792      0.00000
    422       6.6479      0.00000
    423       6.7541      0.00000
    424       6.7899      0.00000
    425       6.8164      0.00000
    426       6.8229      0.00000
    427       6.8954      0.00000
    428       6.9043      0.00000
    429       6.9398      0.00000
    430       6.9711      0.00000
    431       6.9862      0.00000
    432       7.0164      0.00000
    433       7.0521      0.00000
    434       7.0925      0.00000
    435       7.1111      0.00000
    436       7.1515      0.00000
    437       7.1536      0.00000
    438       7.1764      0.00000
    439       7.2019      0.00000
    440       7.2170      0.00000
    441       7.2404      0.00000
    442       7.2985      0.00000
    443       7.3163      0.00000
    444       7.3401      0.00000
    445       7.3724      0.00000
    446       7.4168      0.00000
    447       7.4295      0.00000
    448       7.4621      0.00000
    449       7.4736      0.00000
    450       7.4788      0.00000
    451       7.5125      0.00000
    452       7.5310      0.00000
    453       7.5895      0.00000
    454       7.6139      0.00000
    455       7.6295      0.00000
    456       7.6582      0.00000
    457       7.6862      0.00000
    458       7.7080      0.00000
    459       7.7443      0.00000
    460       7.7865      0.00000
    461       7.8199      0.00000
    462       7.8301      0.00000
    463       7.8653      0.00000
    464       7.8892      0.00000
    465       7.9139      0.00000
    466       7.9510      0.00000
    467       7.9659      0.00000
    468       7.9831      0.00000
    469       8.0044      0.00000
    470       8.0276      0.00000
    471       8.0542      0.00000
    472       8.1001      0.00000
    473       8.1187      0.00000
    474       8.1281      0.00000
    475       8.1498      0.00000
    476       8.1648      0.00000
    477       8.2110      0.00000
    478       8.2362      0.00000
    479       8.2590      0.00000
    480       8.2834      0.00000
    481       8.3210      0.00000
    482       8.3461      0.00000
    483       8.3906      0.00000
    484       8.4287      0.00000
    485       8.4795      0.00000
    486       8.4872      0.00000
    487       8.5129      0.00000
    488       8.5302      0.00000
    489       8.5557      0.00000
    490       8.5801      0.00000
    491       8.6031      0.00000
    492       8.6640      0.00000
    493       8.6946      0.00000
    494       8.7070      0.00000
    495       8.7807      0.00000
    496       8.8037      0.00000
    497       8.8235      0.00000
    498       8.8391      0.00000
    499       8.9097      0.00000
    500       8.9231      0.00000
    501       8.9485      0.00000
    502       9.0110      0.00000
    503       9.0313      0.00000
    504       9.0501      0.00000
    505       9.1013      0.00000
    506       9.1220      0.00000
    507       9.1653      0.00000
    508       9.1744      0.00000
    509       9.2520      0.00000
    510       9.2629      0.00000
    511       9.2999      0.00000
    512       9.3279      0.00000
    513       9.3641      0.00000
    514       9.4087      0.00000
    515       9.4505      0.00000
    516       9.5285      0.00000
    517       9.5629      0.00000
    518       9.5950      0.00000
    519       9.6376      0.00000
    520       9.6918      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.082  15.950 -16.269  -0.009  -0.021   0.029  -0.007  -0.020
 15.950   3.730  -6.566   0.000   0.006  -0.004  -0.000   0.007
-16.269  -6.566  15.461  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.924   0.006   0.020 -63.588   0.005
 -0.021   0.006  -0.010   0.006 -72.939  -0.027   0.005 -63.601
  0.029  -0.004   0.007   0.020  -0.027 -72.949   0.017  -0.023
 -0.007  -0.000  -0.002 -63.588   0.005   0.017 -55.502   0.004
 -0.020   0.007  -0.001   0.005 -63.601  -0.023   0.004 -55.512
  0.025  -0.003   0.005   0.017  -0.023 -63.609   0.014  -0.019
  0.003   0.004  -0.017   8.838   0.006   0.010   5.231   0.006
 -0.033  -0.006   0.044   0.006   8.824  -0.017   0.006   5.220
  0.014  -0.003   0.005   0.010  -0.017   8.826   0.008  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.005  -0.024  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.027  -0.013   0.003  -0.023
 -0.030   0.007  -0.018   0.000   0.021  -0.024   0.000   0.018
 -0.013   0.002  -0.004   0.005   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.025  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.025   0.003  -0.001  -0.023   0.003
 -0.005  -0.001   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.007  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.007  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.001   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.009  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.028  15.953 -16.307  -0.010  -0.015   0.026  -0.009  -0.013
 15.953   3.760  -6.468   0.001   0.004  -0.003   0.000   0.003
-16.307  -6.468  15.983  -0.004   0.007   0.002  -0.003   0.005
 -0.010   0.001  -0.004 -72.984   0.001   0.006 -63.644   0.001
 -0.015   0.004   0.007   0.001 -72.988  -0.003   0.001 -63.648
  0.026  -0.003   0.002   0.006  -0.003 -72.994   0.006  -0.004
 -0.009   0.000  -0.003 -63.644   0.001   0.006 -55.546   0.001
 -0.013   0.003   0.005   0.001 -63.648  -0.004   0.001 -55.551
  0.022  -0.002   0.003   0.006  -0.004 -63.653   0.006  -0.005
 -0.002   0.003  -0.005   8.720  -0.002  -0.012   5.143  -0.002
 -0.014  -0.003  -0.002  -0.002   8.728   0.021  -0.002   5.151
  0.008  -0.005   0.014  -0.012   0.021   8.726  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.003  -0.018  -0.006   0.001  -0.016  -0.005
  0.001  -0.001   0.003   0.003  -0.025  -0.012   0.002  -0.023
 -0.004  -0.011   0.016   0.001   0.020  -0.021   0.001   0.018
 -0.005  -0.002   0.003   0.005  -0.001   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.003  -0.010  -0.000
  0.000  -0.001  -0.000   0.014   0.003  -0.001   0.013   0.003
 -0.002   0.001   0.002  -0.002   0.019   0.008  -0.001   0.017
 -0.012   0.005   0.016  -0.001  -0.013   0.016  -0.000  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.001   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.001  -0.001
  0.004   0.001  -0.001   0.001  -0.003  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.002   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.002   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.044   0.147  -0.007   0.047  -0.158   0.007  -0.001   0.004  -0.000  -0.035   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.044   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.042   0.009   0.003
 -0.001   0.147  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.016   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.996   0.002   0.020  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.014   0.024
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.158   0.000   0.006  -0.024   0.020  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.017  -0.025
 -0.000   0.007  -0.000   0.002   0.020  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.026
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.035   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.042  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.016  -0.014  -0.010  -0.017   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.024  -0.003  -0.025  -0.026   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.010  -0.032   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.979  -0.001  -0.036   0.154  -0.036   0.039  -0.168   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.154  -0.000  -0.007   0.022  -0.003   0.007  -0.027   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.168   0.000   0.007  -0.027   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.039  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.014   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.2705: real time      0.2712
    STRESS:  cpu time      2.8277: real time      2.8348
    FORCOR:  cpu time      0.4304: real time      0.4314
    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   982.73584   982.73584   982.73584
  Ewald   -1422.95689 -1059.24551 -3076.05953  -924.25005 -1214.64672 -1458.33406
  Hartree 21643.05447 22096.52325 20276.81195  -848.84497 -1064.60072 -1411.78792
  E(xc)   -4580.95580 -4580.37402 -4579.98547    -0.10234    -0.00432    -0.26044
  Local  -35587.76054-36414.42838-32575.68430  1772.63820  2280.54294  2869.42429
  n-local   434.35023   420.30721   416.11278    -1.05338    -1.17493     2.88820
  augment  3756.04329  3758.70356  3758.83157    -0.06959    -0.49134    -0.56314
  Kinetic 14775.40008 14795.69272 14797.02493     1.78917     0.28039    -1.32590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.08932    -0.08533    -0.21222     0.10705    -0.09471     0.04105
  in kB      -0.06144    -0.05869    -0.14597     0.07363    -0.06515     0.02823
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.25
      direct lattice vectors                 reciprocal lattice vectors
    13.594852842  0.044325715  0.085358481     0.073421268  0.041951962 -0.000127543
    -6.757913930 11.826812171 -0.130469078    -0.000279563  0.084401578  0.000696541
     0.093137597 -0.119036930 14.461383356    -0.000435892  0.000513840  0.069156715

  length of vectors
    13.595193071 13.622037623 14.462173176     0.084561611  0.084404916  0.069159997


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.105E+01 -.106E+01 0.574E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.900E+02 -.193E+03   -.738E+01 0.226E+00 -.240E+01
   -.320E+03 0.935E+02 -.244E+03   0.313E+03 -.934E+02 0.241E+03   0.763E+01 -.141E+00 0.254E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.230E+01 -.185E+01
   0.202E+03 0.218E+03 -.219E+02   -.201E+03 -.221E+03 0.199E+02   -.114E+01 0.252E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.690E+00 -.670E+00 -.343E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.707E+01 -.167E+01 0.549E+00
   0.422E+02 0.278E+03 0.237E+03   -.408E+02 -.278E+03 -.237E+03   -.134E+01 0.692E+00 0.276E+00
   -.281E+03 -.783E+02 0.114E+03   0.288E+03 0.757E+02 -.113E+03   -.687E+01 0.257E+01 -.132E+01
   -.209E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.173E+01 0.596E+01
   -.869E+02 0.196E+03 0.220E+03   0.841E+02 -.196E+03 -.212E+03   0.284E+01 0.308E+00 -.790E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.240E+01 -.970E+00 0.729E+01
   0.218E+03 0.899E+02 -.172E+03   -.221E+03 -.919E+02 0.178E+03   0.323E+01 0.203E+01 -.571E+01
   0.336E+02 0.233E+03 0.224E+03   -.371E+02 -.232E+03 -.224E+03   0.354E+01 -.940E+00 -.323E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.711E+01 0.522E+01 -.157E+01
   0.195E+02 0.359E+03 0.124E+03   -.112E+02 -.358E+03 -.127E+03   -.826E+01 -.312E+00 0.364E+01
   0.389E+02 -.279E+00 -.176E+03   -.357E+02 -.575E+01 0.182E+03   -.322E+01 0.604E+01 -.619E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.432E+00 0.171E+01 0.106E+02
   0.277E+03 -.862E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.165E+00 -.158E+01 -.105E+02
   0.203E+03 -.233E+02 0.102E+03   -.207E+03 0.299E+02 -.108E+03   0.366E+01 -.662E+01 0.642E+01
   -.204E+02 -.344E+03 -.134E+03   0.122E+02 0.344E+03 0.138E+03   0.823E+01 -.280E+00 -.432E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.674E+01 -.567E+01 0.190E+01
   -.606E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.341E+01 0.935E+00 0.647E+00
   0.142E+03 0.342E+02 -.531E+02   -.142E+03 -.304E+02 0.524E+02   -.805E+00 -.388E+01 0.737E+00
   0.900E+02 0.785E+02 -.657E+02   -.872E+02 -.834E+02 0.639E+02   -.299E+01 0.515E+01 0.194E+01
   -.621E+02 -.152E+03 -.141E+02   0.662E+02 0.152E+03 0.101E+02   -.435E+01 -.908E+00 0.418E+01
   0.986E+02 -.708E+02 0.108E+03   -.986E+02 0.713E+02 -.107E+03   0.520E-01 -.588E+00 -.172E+01
   0.908E+02 -.751E+02 0.602E+02   -.907E+02 0.742E+02 -.663E+02   -.756E-01 0.992E+00 0.632E+01
   -.466E+02 -.474E+01 -.814E+02   0.465E+02 0.598E+01 0.875E+02   0.162E+00 -.129E+01 -.635E+01
   -.118E+03 0.695E+02 -.811E+02   0.118E+03 -.701E+02 0.796E+02   0.655E-01 0.605E+00 0.164E+01
   -.539E+02 0.770E+02 -.141E+03   0.569E+02 -.736E+02 0.139E+03   -.311E+01 -.356E+01 0.236E+01
   0.113E+03 0.115E+03 0.122E+03   -.117E+03 -.116E+03 -.119E+03   0.454E+01 0.105E+01 -.382E+01
   -.909E+02 -.564E+02 0.110E+03   0.881E+02 0.613E+02 -.108E+03   0.297E+01 -.517E+01 -.206E+01
   -.185E+02 0.133E+03 0.966E+02   0.180E+02 -.131E+03 -.998E+02   0.550E+00 -.299E+01 0.328E+01
   -.138E+03 -.367E+02 0.483E+02   0.137E+03 0.330E+02 -.476E+02   0.779E+00 0.386E+01 -.798E+00
   0.595E+02 -.789E+02 0.121E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.371E+01 -.241E+01
   0.114E+02 -.143E+03 -.116E+03   -.108E+02 0.140E+03 0.120E+03   -.664E+00 0.311E+01 -.346E+01
   -.177E+03 0.257E+02 -.228E+03   0.192E+03 -.598E+02 0.235E+03   -.142E+02 0.342E+02 -.662E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.240E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.713E+02 -.139E+03 0.268E+03   0.963E+02 0.133E+03 -.283E+03   -.251E+02 0.573E+01 0.148E+02
   0.259E+03 0.414E+02 0.316E+03   -.265E+03 -.288E+02 -.338E+03   0.555E+01 -.126E+02 0.218E+02
   0.555E+01 -.964E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.142E+02
   0.302E+02 -.365E+02 -.159E+03   -.387E+02 0.390E+02 0.162E+03   0.852E+01 -.260E+01 -.327E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.683E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.159E+01
   -.209E+03 -.920E+02 -.124E+03   0.215E+03 0.794E+02 0.146E+03   -.622E+01 0.127E+02 -.217E+02
   -.533E+02 -.900E+02 0.239E+03   0.712E+02 0.717E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.796E+02 0.652E+02 -.267E+03   -.984E+02 -.476E+02 0.290E+03   0.189E+02 -.176E+02 -.229E+02
   -.193E+02 0.127E+03 0.295E+03   -.705E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.454E+02 0.133E+03 -.230E+03   -.704E+02 -.128E+03 0.245E+03   0.251E+02 -.590E+01 -.156E+02
   -.605E+01 0.538E+02 0.142E+03   0.142E+02 -.572E+02 -.146E+03   -.820E+01 0.338E+01 0.453E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.915E+02 0.152E+03 0.220E+03   0.708E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.244E+02   0.137E+03 0.229E+03 -.120E+02   0.136E+02 -.191E+02 -.125E+02
   -.995E+02 -.922E+02 -.211E+03   0.984E+02 0.919E+02 0.225E+03   0.113E+01 0.230E+00 -.140E+02
   0.410E+03 -.702E+02 0.173E+03   -.439E+03 0.560E+02 -.175E+03   0.286E+02 0.142E+02 0.282E+01
   -.100E+03 0.317E+03 0.223E+02   0.123E+03 -.329E+03 -.873E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.336E+03 0.143E+03   0.325E+03 0.365E+03 -.139E+03   -.767E+01 -.289E+02 -.477E+01
   0.369E+03 0.845E+01 0.518E+02   -.397E+03 -.273E+02 -.399E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.120E+01
   0.472E+03 0.568E+02 -.127E+03   -.495E+03 -.615E+02 0.135E+03   0.235E+02 0.466E+01 -.783E+01
   -.234E+02 0.370E+03 -.167E+03   0.407E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.772E+02 -.328E+03 0.182E+02   -.997E+02 0.340E+03 -.324E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.317E+01 0.344E+02   0.368E+03 0.702E+01 -.423E+02   -.223E+02 -.387E+01 0.791E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.369E+02 -.127E+02 -.893E+00
   0.221E+02 -.363E+03 0.146E+03   -.400E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.695E+02 -.188E+03   0.445E+03 -.552E+02 0.191E+03   -.288E+02 -.144E+02 -.309E+01
   -.374E+03 0.191E+02 -.176E+02   0.401E+03 0.390E+00 0.648E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.298E+03 -.152E+01   -.387E+03 -.327E+03 -.343E+01   0.731E+01 0.291E+02 0.497E+01
   0.133E+03 0.203E+03 -.416E+02   -.120E+03 -.222E+03 0.290E+02   -.133E+02 0.192E+02 0.127E+02
   0.881E+02 0.124E+03 0.179E+03   -.866E+02 -.124E+03 -.192E+03   -.148E+01 0.318E+00 0.132E+02
   0.986E+02 -.325E+03 -.263E+03   -.785E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.888E+02 -.283E+03 -.391E+03   0.939E+02 0.296E+03 0.411E+03   -.513E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.267E+02 -.133E+02 -.200E+02
   0.248E+02 0.165E+03 0.365E+03   -.489E+02 -.171E+03 -.392E+03   0.242E+02 0.618E+01 0.266E+02
   0.170E+02 -.227E+03 0.411E+03   -.149E+02 0.224E+03 -.441E+03   -.215E+01 0.290E+01 0.301E+02
   0.643E+01 0.261E+03 -.303E+03   -.916E+01 -.258E+03 0.333E+03   0.274E+01 -.283E+01 -.298E+02
   -.111E+03 0.294E+03 0.223E+03   0.914E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.498E+02 -.414E+03   -.193E+03 0.590E+02 0.435E+03   0.552E+01 -.931E+01 -.205E+02
   -.173E+03 0.788E+02 0.368E+03   0.179E+03 -.883E+02 -.388E+03   -.658E+01 0.950E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.494E+02 0.219E+03 0.287E+03   -.243E+02 -.705E+01 -.254E+02
   0.777E+02 0.306E+03 0.374E+03   -.825E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.382E+02 0.303E+03   -.224E+03 0.627E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.313E+02 -.813E+02 -.324E+03   0.226E+02 0.600E+02 0.342E+03   0.869E+01 0.214E+02 -.175E+02
   0.134E+03 -.742E+00 0.261E+03   -.124E+03 0.211E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.958E+01 -.524E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.966E+02 0.118E+03 0.400E+03   0.116E+02 0.496E+01 -.212E+02
   -.244E+03 0.491E+02 -.275E+03   0.241E+03 -.735E+02 0.292E+03   0.265E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.829E+01
   0.162E+03 -.397E+03 0.632E+02   -.168E+03 0.418E+03 -.660E+02   0.622E+01 -.206E+02 0.280E+01
   0.142E+03 0.268E+03 -.201E+02   -.143E+03 -.283E+03 -.184E+01   0.130E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.136E+03   0.219E+03 0.139E+03 0.131E+03   -.979E+01 -.412E+01 0.481E+01
   0.160E+03 0.218E+03 -.789E+02   -.171E+03 -.222E+03 0.541E+02   0.109E+02 0.360E+01 0.248E+02
   0.326E+03 0.298E+03 0.694E+02   -.343E+03 -.310E+03 -.789E+02   0.174E+02 0.124E+02 0.953E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.875E+02   -.223E+02 -.158E+00 0.229E+02
   -.388E+03 -.407E+02 -.497E+02   0.410E+03 0.466E+02 0.260E+02   -.222E+02 -.594E+01 0.238E+02
   0.914E+02 -.259E+03 -.275E+02   -.978E+02 0.270E+03 -.191E+00   0.636E+01 -.112E+02 0.278E+02
   0.370E+03 0.346E+02 0.667E+02   -.393E+03 -.407E+02 -.431E+02   0.233E+02 0.611E+01 -.237E+02
   0.633E+02 0.233E+03 0.102E+03   -.594E+02 -.243E+03 -.747E+02   -.393E+01 0.105E+02 -.278E+02
   0.273E+03 0.315E+02 0.198E+03   -.284E+03 -.341E+02 -.194E+03   0.108E+02 0.267E+01 -.481E+01
   0.316E+03 -.346E+02 0.770E+02   -.338E+03 0.346E+02 -.536E+02   0.216E+02 -.206E-01 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.244E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.533E+02   0.177E+03 -.444E+03 0.564E+02   -.626E+01 0.201E+02 -.311E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.811E+02   -.112E+02 -.291E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.977E+01
   -.147E+03 -.270E+03 0.439E+02   0.149E+03 0.284E+03 -.222E+02   -.233E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.320E+01 0.403E+01 -.399E+01   0.682E-12 0.114E-12 0.707E-12   0.322E+01 -.445E+01 0.396E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77412      4.85908     10.20129         0.003682     -0.008331      0.031610
     -1.24346      2.61263     12.82696         0.003954     -0.004683     -0.008343
      8.15277      9.13027      1.53412         0.000228     -0.000061      0.006506
      3.04440      7.86227      7.92266         0.005032      0.002573     -0.003588
      3.87299      3.93766      6.42517         0.000238      0.001435      0.000387
     -1.21323     10.42331     11.24534        -0.001131     -0.002374      0.006308
      4.92629      9.07376      1.39494        -0.000386      0.011895      0.002495
      8.10709      1.33960      3.14459        -0.002314      0.000610     -0.005820
      1.97916      2.67299     12.96106         0.005778     -0.003783     -0.012227
     -3.62932     11.62081     13.00832         0.002449     -0.005170      0.000666
      5.42457      8.93586     12.80384         0.001094      0.002251     -0.000218
      1.48800      2.82518      1.56347        -0.001260     -0.002288      0.001929
     10.54765      0.13261      1.39664        -0.002093      0.001098      0.001220
     -1.46695      5.21328      7.96313        -0.008584      0.001522     -0.010209
      9.63721      3.94007      3.26812         0.003087      0.004935      0.000270
      5.07776      1.10281      3.28607        -0.003996      0.000747     -0.000208
      1.70562      5.12648     11.18222        -0.004682      0.009845     -0.002567
      8.40674      1.14043      6.23744         0.003004      0.005982     -0.002159
     -1.50416     10.66226      8.16120        -0.005261     -0.006762      0.001903
      5.20213      6.62245      3.15600        -0.003829     -0.004139      0.003077
      1.81543     10.62374     11.08450         0.002901     -0.000578      0.001587
     -2.73331      7.81637     11.10278        -0.003957     -0.004265     -0.002512
      8.39388      6.58142      6.40306         0.006034     -0.001733      0.004538
     -1.39096      5.06851     11.14958        -0.017626      0.015452     -0.002504
      5.31020      1.31073      6.51345        -0.000484      0.005760     -0.002200
      5.32422      6.64609      6.39253         0.011011     -0.001048      0.025055
     -3.01378      7.90279      8.03601         0.000249     -0.009242     -0.002994
      3.64787      3.87454      3.27793        -0.015257     -0.022359      0.004442
      3.27182      7.88124     11.07024        -0.006715      0.020905      0.002490
      9.91858      3.89108      6.35190         0.009253      0.003486     -0.001761
     -4.05865     11.81418      1.69989        -0.005281      0.007412      0.006905
      1.58200      5.16105      7.93548        -0.011357     -0.000963     -0.026306
      1.59070     10.47506      7.85989         0.002908     -0.003469      0.012647
     -5.07573      8.97595     12.96342         0.009147     -0.004642     -0.010332
      8.31653      6.68934      3.21782         0.008817     -0.013159      0.001350
     10.95343     -0.06590     12.68961        -0.003491     -0.001468     -0.009370
     11.99049      2.78288      1.41292        -0.004329      0.009419      0.003032
     11.92075      1.27710      1.54000        -0.001275     -0.005301      0.006657
     -1.34313      8.79730     11.08165        -0.004667      0.001157      0.002997
      0.02748      5.38279     11.60252         0.007574      0.001850      0.013118
     -1.93264      6.85868      7.68362         0.003374     -0.015918     -0.017697
      2.14034      6.56210      7.52963         0.015595     -0.002606     -0.006214
      6.77367      1.52463      6.83227         0.011128      0.002916      0.009143
      5.17272     10.61455     12.31240         0.000962     -0.008154     -0.007557
      6.58526      9.14840      1.54408         0.010269      0.006024      0.004298
     -5.00611     10.48266     12.84070         0.003883      0.005280     -0.005077
      8.23861      2.96913      3.27529         0.003595     -0.000076      0.001274
      4.78022      5.23913      6.79382        -0.011678     -0.004295      0.015431
      4.41667      2.67003      2.81250        -0.006877     -0.003470      0.001247
      2.47534      9.05637     11.56313         0.004440      0.000196     -0.005276
      0.12411     10.27646      7.54698        -0.007693     -0.004969      0.002529
      8.84605      4.93964      6.71480         0.001796      0.010259      0.005513
      0.32570      2.57892     12.78709        -0.011238     -0.001517     -0.013111
      1.74076      1.15064      2.06883        -0.000978      0.004459      0.005798
      6.89416      6.37828      2.78278        -0.015566     -0.003521     -0.009309
     10.97634      3.52542      2.24115        -0.001258      0.006463     -0.006842
     -2.26715     10.90838     12.33602        -0.000191     -0.004744      0.004197
     -1.86224      3.74383     11.81812        -0.001510     -0.012087     -0.004328
     11.15972      4.11793      7.21493         0.012169     -0.000777      0.004249
      4.46082      7.69314      7.14661        -0.007766     -0.007569      0.012135
      4.69380      0.17628      7.29188        -0.007090     -0.008281      0.006883
      4.71154      7.92555     11.52799         0.008022     -0.001371     -0.002244
      4.45117      7.89243      2.36411        -0.005952     -0.002314      0.014055
     -2.93203     11.78965      2.72128         0.002130      0.002642      0.008535
     -4.24061      7.68372      7.15015        -0.010943     -0.002253     -0.007660
      2.45881      3.84339     11.96401         0.014959     -0.009340     -0.000799
      2.20990      3.84903      2.81657        -0.002004     -0.004974      0.002617
      3.06161     11.76157     11.54634        -0.003130     -0.000020     -0.004126
      8.78409      8.01411      2.54672         0.001973      0.011673     -0.008924
      2.20789     11.62540      7.10668         0.008860      0.008101     -0.007177
      2.44812      4.11320      7.19059         0.009982      0.010851      0.006620
     -4.06972      8.23012     12.12953        -0.005817      0.005170      0.001212
      9.18134      0.83552      2.07750         0.000249      0.004817     -0.001396
     -0.20714      3.22893      1.65422         0.005375      0.000941      0.001517
      0.27565     10.83757     11.70511         0.004975     -0.003646     -0.001903
     -2.35320      6.15116     11.56527         0.002352     -0.002580      0.001515
      0.19120      5.05105      7.38466         0.007181      0.006121     -0.006935
      2.32448      9.16404      7.33176         0.009688     -0.013308      0.009136
      4.57250      2.62831      7.01633        -0.002287      0.006842     -0.004015
      7.11937      8.53039     12.73260        -0.006118      0.000203     -0.004460
      4.33712     10.46828      1.86521        -0.000346      0.001318      0.004697
      2.59885      1.28413     12.52077         0.005630     -0.001714     -0.009057
      9.27229      5.60499      2.79320        -0.002102     -0.002604     -0.004324
      6.71927      6.77008      6.92379         0.000123     -0.006335      0.006542
      6.62590      0.90480      2.67918        -0.002218      0.004476     -0.007881
     -2.48029      9.28583      7.72804         0.010813      0.009509      0.001051
      2.60113      6.58806     11.44552        -0.012322     -0.002118      0.017273
      4.35118      5.14181      2.88830         0.004735      0.017505     -0.014498
     11.74729      1.24860     12.39779         0.007842      0.009715     -0.009756
     -4.87525     10.51162      1.96964        -0.003960     -0.009705      0.004622
      9.38563      2.51192      6.68047        -0.008566     -0.007912     -0.005657
     11.75500      3.04971     14.37786         0.005845     -0.004440     -0.010638
     -1.50947     11.08585      9.79019         0.000431     -0.001020     -0.000428
     -1.43009      4.81656      9.64776        -0.000013      0.014786     -0.016218
      3.32168      7.94438      9.48718        -0.012621     -0.008564     -0.005562
      5.01290      1.19125      5.04372         0.003178      0.005288     -0.003677
      4.72349      8.61738     14.31370        -0.000643      0.001952     -0.002626
     -3.50185     11.80240      0.30224        -0.005564     -0.000235     -0.000038
     10.32002      4.04716      4.89253        -0.001210      0.003667     -0.010739
      5.16105      6.85581      4.92354        -0.010958     -0.010491     -0.011005
     -3.43948      7.72847      9.48653         0.008929     -0.011024      0.004419
      1.69333      4.94621      9.40869        -0.000908      0.019232      0.000936
      3.57897      3.85958      4.86245         0.002656      0.007338      0.017157
     10.41809     -0.04704     14.09545         0.001822      0.009342      0.006184
     -4.82120      8.70551     -0.00818         0.005578      0.005483      0.008936
      8.40595      0.70887      4.61210        -0.010129     -0.002122      0.001058
      1.89267     10.56040      9.33084         0.004093     -0.006720     -0.005718
      2.15943      3.15466      0.03917        -0.004945     -0.004545      0.008107
      8.38000      6.94916      4.71573         0.001504     -0.007744      0.006115
 -----------------------------------------------------------------------------------
    total drift:                                0.026473     -0.421805     -0.025198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65568116 eV

  energy  without entropy=    -1006.65568116  energy(sigma->0) =    -1006.65568116
 
 d Force = 0.3047728E-02[ 0.441E-04, 0.605E-02]  d Energy = 0.3067260E-02-0.195E-04
 d Force = 0.7469960E+00[ 0.730E+00, 0.764E+00]  d Ewald  = 0.6678014E+00 0.792E-01


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


    POTLOK:  cpu time      2.3696: real time      2.3783


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


 stress matrix after NEB project (eV)
     -0.08932      0.10517      0.04105
      0.10705     -0.08533     -0.09089
      0.04340     -0.09471     -0.21222
  FORCES: max atom, RMS     0.032896    0.013113
  FORCE total and by dimension    0.136908    0.031610
  Stress total and by dimension    0.321890    0.212218


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


    WAVPRE:  cpu time      0.0203: real time      0.0205
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46233.47 KBytes
  max/ min on nodes  :       1780.71       1028.39

    ORTHCH:  cpu time      0.1652: real time      0.1656
    POTLOK:  cpu time      2.3556: real time      2.3614
    EDDIAG:  cpu time      0.5629: real time      0.5643
     LOOP+:  cpu time    102.0496: real time    102.3184


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      3.3214: real time      3.3321
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3286: real time      3.3397

 eigenvalue-minimisations  :  3530
 total energy-change (2. order) :-0.3179442E-04  (-0.2595358E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2998077 magnetization      -0.0693202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.38269394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09170011
  PAW double counting   =     84537.17454024   -91970.36944165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.25480435
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570905 eV

  energy without entropy =    -1006.65570905  energy(sigma->0) =    -1006.65570905


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




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


    TRIAL :  cpu time      1.9677: real time      1.9730
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.9688: real time      1.9743

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4693284E-06  (-0.4687853E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2998077 magnetization      -0.0693202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.38269394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09170011
  PAW double counting   =     84537.17454024   -91970.36944165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.25480482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570952 eV

  energy without entropy =    -1006.65570952  energy(sigma->0) =    -1006.65570952


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




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


    TRIAL :  cpu time      1.9944: real time      1.9995
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9955: real time      2.0010

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1501030E-06  (-0.1507060E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2998077 magnetization      -0.0693202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.38269394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09170011
  PAW double counting   =     84537.17454024   -91970.36944165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.25480497
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570967 eV

  energy without entropy =    -1006.65570967  energy(sigma->0) =    -1006.65570967


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




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


    TRIAL :  cpu time      1.8485: real time      1.8532
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8497: real time      1.8546

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.6674964E-07  (-0.6656354E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2998077 magnetization      -0.0693202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.38269394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09170011
  PAW double counting   =     84537.17454024   -91970.36944165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.25480504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570974 eV

  energy without entropy =    -1006.65570974  energy(sigma->0) =    -1006.65570974


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8428: real time      1.8476
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      2.0008: real time      2.0061

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.4672620E-07  (-0.4727011E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994204 magnetization      -0.0693001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.38269394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09170011
  PAW double counting   =     84537.17454024   -91970.36944165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.25480508
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570978 eV

  energy without entropy =    -1006.65570978  energy(sigma->0) =    -1006.65570978


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4698
    SETDIJ:  cpu time      1.8192: real time      1.8236
    TRIAL :  cpu time      1.9324: real time      1.9377
    CORREC:  cpu time      3.2240: real time      3.2323
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.5966: real time      7.6166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2140646E-04  (-0.7299533E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2992019 magnetization      -0.0692851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.36936772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08908800
  PAW double counting   =     84537.51871664   -91970.70705253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.27206330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568838 eV

  energy without entropy =    -1006.65568838  energy(sigma->0) =    -1006.65568838


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4627
    SETDIJ:  cpu time      1.8634: real time      1.8679
    TRIAL :  cpu time      1.8383: real time      1.8432
    CORREC:  cpu time      3.2287: real time      3.2370
    EDDIAG:  cpu time      0.4925: real time      0.4938
    CHARGE:  cpu time      0.1512: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      8.0367: real time      8.0573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3035471E-05  (-0.7912876E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994154 magnetization      -0.0692839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73588698
  Ewald energy   TEWEN  =     -5557.92773805
  -Hartree energ DENC   =    -64016.33056291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08791815
  PAW double counting   =     84537.43877673   -91970.60372596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.33308796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65569141 eV

  energy without entropy =    -1006.65569141  energy(sigma->0) =    -1006.65569141


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


  average scaling for gradient   0.8496


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.1975       2 -53.6506       3 -53.6181       4 -55.0376       5 -55.0149
       6 -50.9662       7 -51.6186       8 -50.9703       9 -51.7321      10-104.4017
      11-105.3239      12-105.3303      13-104.3902      14-106.1903      15-105.1904
      16-105.2124      17-105.8162      18-105.2442      19-105.2615      20-105.6870
      21-105.1953      22-105.1958      23-106.1645      24 -85.3682      25 -85.4049
      26 -86.4961      27 -84.9144      28 -85.4665      29 -85.5357      30 -84.9233
      31 -84.9575      32 -86.5292      33 -85.4222      34 -84.9205      35 -85.3333
      36 -84.9300      37 -84.9135      38-124.8072      39-123.2525      40-125.5214
      41-125.3737      42-127.4345      43-125.4101      44-125.0527      45-124.8981
      46-124.8230      47-123.2364      48-127.3885      49-125.3927      50-125.4113
      51-125.4294      52-125.3751      53-124.9541      54-125.0836      55-125.4891
      56-125.1030      57-123.0066      58-126.1873      59-125.3177      60-127.2973
      61-125.3389      62-125.4206      63-123.6574      64-125.0193      65-125.3094
      66-123.8763      67-125.3417      68-124.9829      69-126.1775      70-125.3523
      71-127.3039      72-125.1071      73-122.9694      74-125.1003      75-123.1451
      76-125.2793      77-126.2716      78-126.7277      79-126.7139      80-125.1282
      81-123.2570      82-123.3203      83-125.2458      84-126.2666      85-123.1701
      86-125.1007      87-125.6896      88-125.5766      89-126.0076      90-126.0125
      91-125.1064      92-125.9226      93-123.1882      94-125.6616      95-126.9514
      96-125.4634      97-123.5536      98-124.8900      99-125.0203     100-126.2798
     101-125.0020     102-126.3533     103-126.9053     104-124.8420     105-125.9212
     106-123.1794     107-125.4918     108-123.6179     109-125.6338
 
 
 
 E-fermi :   0.3207     XC(G=0):  -6.6127     alpha+bet : -6.0376

 Fermi energy:         0.3206955319

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9897      1.00000
      2    -140.9654      1.00000
      3    -139.5970      1.00000
      4    -139.5614      1.00000
      5    -137.6684      1.00000
      6    -137.5531      1.00000
      7    -136.9049      1.00000
      8    -136.8981      1.00000
      9    -113.4241      1.00000
     10    -107.0157      1.00000
     11    -106.9892      1.00000
     12    -106.6406      1.00000
     13    -106.5110      1.00000
     14    -106.1547      1.00000
     15    -106.1482      1.00000
     16    -106.0854      1.00000
     17    -106.0694      1.00000
     18    -106.0339      1.00000
     19    -106.0166      1.00000
     20    -106.0160      1.00000
     21    -106.0153      1.00000
     22    -105.2224      1.00000
     23    -105.2111      1.00000
     24     -95.2334      1.00000
     25     -95.2121      1.00000
     26     -95.2085      1.00000
     27     -95.1890      1.00000
     28     -95.1839      1.00000
     29     -95.1606      1.00000
     30     -93.8263      1.00000
     31     -93.8249      1.00000
     32     -93.7942      1.00000
     33     -93.7917      1.00000
     34     -93.7887      1.00000
     35     -93.7598      1.00000
     36     -91.9348      1.00000
     37     -91.8626      1.00000
     38     -91.8529      1.00000
     39     -91.8198      1.00000
     40     -91.7462      1.00000
     41     -91.7371      1.00000
     42     -91.1310      1.00000
     43     -91.1254      1.00000
     44     -91.1186      1.00000
     45     -91.1110      1.00000
     46     -91.1108      1.00000
     47     -91.1055      1.00000
     48     -69.3973      1.00000
     49     -69.3480      1.00000
     50     -69.3363      1.00000
     51     -66.7634      1.00000
     52     -66.7408      1.00000
     53     -66.7402      1.00000
     54     -66.7283      1.00000
     55     -66.7126      1.00000
     56     -66.7008      1.00000
     57     -66.4153      1.00000
     58     -66.3732      1.00000
     59     -66.3180      1.00000
     60     -66.2847      1.00000
     61     -66.2440      1.00000
     62     -66.1881      1.00000
     63     -65.9057      1.00000
     64     -65.8993      1.00000
     65     -65.8931      1.00000
     66     -65.8869      1.00000
     67     -65.8503      1.00000
     68     -65.8471      1.00000
     69     -65.8434      1.00000
     70     -65.8278      1.00000
     71     -65.8228      1.00000
     72     -65.8072      1.00000
     73     -65.8023      1.00000
     74     -65.7841      1.00000
     75     -65.7811      1.00000
     76     -65.7708      1.00000
     77     -65.7698      1.00000
     78     -65.7687      1.00000
     79     -65.7643      1.00000
     80     -65.7636      1.00000
     81     -65.7606      1.00000
     82     -65.7556      1.00000
     83     -65.7044      1.00000
     84     -65.7025      1.00000
     85     -65.7014      1.00000
     86     -65.6835      1.00000
     87     -64.9932      1.00000
     88     -64.9839      1.00000
     89     -64.9558      1.00000
     90     -64.9440      1.00000
     91     -64.9046      1.00000
     92     -64.8922      1.00000
     93     -26.1496      1.00000
     94     -25.8085      1.00000
     95     -25.1759      1.00000
     96     -25.0371      1.00000
     97     -24.8315      1.00000
     98     -24.7911      1.00000
     99     -24.7862      1.00000
    100     -24.7730      1.00000
    101     -24.4281      1.00000
    102     -24.4062      1.00000
    103     -24.3195      1.00000
    104     -24.2486      1.00000
    105     -24.2401      1.00000
    106     -24.2127      1.00000
    107     -24.1537      1.00000
    108     -23.8484      1.00000
    109     -23.7088      1.00000
    110     -23.3706      1.00000
    111     -23.1328      1.00000
    112     -23.0920      1.00000
    113     -23.0376      1.00000
    114     -23.0089      1.00000
    115     -22.9430      1.00000
    116     -22.9124      1.00000
    117     -22.8968      1.00000
    118     -22.8373      1.00000
    119     -22.4081      1.00000
    120     -22.4015      1.00000
    121     -22.3064      1.00000
    122     -22.2693      1.00000
    123     -22.2236      1.00000
    124     -22.2013      1.00000
    125     -22.1751      1.00000
    126     -22.1665      1.00000
    127     -22.1588      1.00000
    128     -22.1518      1.00000
    129     -22.1293      1.00000
    130     -22.0771      1.00000
    131     -22.0510      1.00000
    132     -22.0280      1.00000
    133     -21.9788      1.00000
    134     -21.9405      1.00000
    135     -21.9139      1.00000
    136     -21.7938      1.00000
    137     -21.7807      1.00000
    138     -21.7747      1.00000
    139     -21.7674      1.00000
    140     -21.7216      1.00000
    141     -21.6993      1.00000
    142     -21.6970      1.00000
    143     -21.6614      1.00000
    144     -21.6442      1.00000
    145     -21.6123      1.00000
    146     -21.6082      1.00000
    147     -21.6039      1.00000
    148     -21.5865      1.00000
    149     -21.4739      1.00000
    150     -21.4383      1.00000
    151     -20.5365      1.00000
    152     -20.4948      1.00000
    153     -20.4843      1.00000
    154     -20.4248      1.00000
    155     -19.9376      1.00000
    156     -19.8232      1.00000
    157     -19.6264      1.00000
    158     -19.5612      1.00000
    159     -19.3637      1.00000
    160     -19.3550      1.00000
    161     -19.2827      1.00000
    162     -19.2733      1.00000
    163     -19.1879      1.00000
    164     -19.1411      1.00000
    165     -14.7503      1.00000
    166     -13.8392      1.00000
    167     -13.5269      1.00000
    168     -13.1153      1.00000
    169     -12.9959      1.00000
    170     -12.7855      1.00000
    171     -12.5065      1.00000
    172     -12.4940      1.00000
    173     -12.0345      1.00000
    174     -11.9266      1.00000
    175     -11.9080      1.00000
    176     -11.7487      1.00000
    177     -11.6538      1.00000
    178     -11.6023      1.00000
    179     -11.3977      1.00000
    180     -11.3933      1.00000
    181     -11.0848      1.00000
    182     -10.8196      1.00000
    183     -10.4953      1.00000
    184     -10.4219      1.00000
    185     -10.3923      1.00000
    186     -10.2732      1.00000
    187     -10.2128      1.00000
    188     -10.0393      1.00000
    189      -9.9768      1.00000
    190      -9.9301      1.00000
    191      -9.7470      1.00000
    192      -9.7220      1.00000
    193      -9.6413      1.00000
    194      -9.6043      1.00000
    195      -9.5662      1.00000
    196      -9.5336      1.00000
    197      -9.5016      1.00000
    198      -9.4813      1.00000
    199      -9.3563      1.00000
    200      -9.3285      1.00000
    201      -9.2982      1.00000
    202      -9.2046      1.00000
    203      -9.0772      1.00000
    204      -9.0505      1.00000
    205      -8.9784      1.00000
    206      -8.9113      1.00000
    207      -8.8759      1.00000
    208      -8.8548      1.00000
    209      -8.7994      1.00000
    210      -8.7417      1.00000
    211      -8.6611      1.00000
    212      -8.6430      1.00000
    213      -8.5403      1.00000
    214      -8.5309      1.00000
    215      -8.5071      1.00000
    216      -8.4823      1.00000
    217      -8.3804      1.00000
    218      -8.3285      1.00000
    219      -8.3195      1.00000
    220      -8.2931      1.00000
    221      -8.2130      1.00000
    222      -8.1996      1.00000
    223      -8.0976      1.00000
    224      -7.9926      1.00000
    225      -7.9042      1.00000
    226      -7.8855      1.00000
    227      -7.7889      1.00000
    228      -7.5492      1.00000
    229      -7.4593      1.00000
    230      -7.4282      1.00000
    231      -7.3928      1.00000
    232      -7.1526      1.00000
    233      -7.1008      1.00000
    234      -7.0337      1.00000
    235      -7.0115      1.00000
    236      -6.9701      1.00000
    237      -6.9365      1.00000
    238      -6.9110      1.00000
    239      -6.8191      1.00000
    240      -6.7719      1.00000
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    242      -6.6793      1.00000
    243      -6.6109      1.00000
    244      -6.5546      1.00000
    245      -6.5331      1.00000
    246      -6.4416      1.00000
    247      -6.4252      1.00000
    248      -6.3810      1.00000
    249      -6.3751      1.00000
    250      -6.3281      1.00000
    251      -6.3007      1.00000
    252      -6.2874      1.00000
    253      -6.2730      1.00000
    254      -6.2075      1.00000
    255      -6.1699      1.00000
    256      -6.1475      1.00000
    257      -6.1274      1.00000
    258      -6.0783      1.00000
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    260      -6.0550      1.00000
    261      -5.9940      1.00000
    262      -5.9852      1.00000
    263      -5.9751      1.00000
    264      -5.9341      1.00000
    265      -5.9168      1.00000
    266      -5.8621      1.00000
    267      -5.8458      1.00000
    268      -5.8267      1.00000
    269      -5.7959      1.00000
    270      -5.7740      1.00000
    271      -5.7510      1.00000
    272      -5.7052      1.00000
    273      -5.6904      1.00000
    274      -5.6653      1.00000
    275      -5.6503      1.00000
    276      -5.6470      1.00000
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    278      -5.6140      1.00000
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    280      -5.5761      1.00000
    281      -5.5643      1.00000
    282      -5.5424      1.00000
    283      -5.4954      1.00000
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    286      -5.4130      1.00000
    287      -5.3610      1.00000
    288      -5.3551      1.00000
    289      -5.3304      1.00000
    290      -5.3010      1.00000
    291      -5.2650      1.00000
    292      -5.2481      1.00000
    293      -5.2271      1.00000
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    295      -5.1858      1.00000
    296      -5.1549      1.00000
    297      -5.1279      1.00000
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    300      -5.0912      1.00000
    301      -5.0331      1.00000
    302      -5.0054      1.00000
    303      -4.9998      1.00000
    304      -4.9432      1.00000
    305      -4.9341      1.00000
    306      -4.9076      1.00000
    307      -4.8824      1.00000
    308      -4.8605      1.00000
    309      -4.8465      1.00000
    310      -4.8067      1.00000
    311      -4.8009      1.00000
    312      -4.7175      1.00000
    313      -4.5811      1.00000
    314      -4.5181      1.00000
    315      -4.4760      1.00000
    316      -4.4600      1.00000
    317      -4.3923      1.00000
    318      -4.3397      1.00000
    319      -4.3080      1.00000
    320      -4.2314      1.00000
    321      -4.1986      1.00000
    322      -4.1733      1.00000
    323      -4.1406      1.00000
    324      -4.1215      1.00000
    325      -4.1097      1.00000
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    327      -4.0649      1.00000
    328      -3.9954      1.00000
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    336      -3.8322      1.00000
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    365      -2.9426      1.00000
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    368      -2.8448      1.00000
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    370      -2.7706      1.00000
    371      -2.5502      1.00000
    372      -2.4813      1.00000
    373      -2.2978      1.00000
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    375      -2.0085      1.00000
    376      -1.9882      1.00000
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    381      -0.2163      1.00000
    382      -0.1996      1.00000
    383      -0.1874      1.00000
    384      -0.1531      1.00000
    385      -0.1474      1.00000
    386      -0.0428      1.00000
    387       3.2861      0.00000
    388       3.9419      0.00000
    389       3.9777      0.00000
    390       4.1711      0.00000
    391       4.3505      0.00000
    392       4.6575      0.00000
    393       4.7305      0.00000
    394       4.8777      0.00000
    395       4.9193      0.00000
    396       4.9948      0.00000
    397       5.0119      0.00000
    398       5.1094      0.00000
    399       5.3832      0.00000
    400       5.4354      0.00000
    401       5.4882      0.00000
    402       5.5274      0.00000
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    411       5.9594      0.00000
    412       6.0155      0.00000
    413       6.1278      0.00000
    414       6.1891      0.00000
    415       6.2643      0.00000
    416       6.3223      0.00000
    417       6.3557      0.00000
    418       6.4097      0.00000
    419       6.4225      0.00000
    420       6.5525      0.00000
    421       6.5623      0.00000
    422       6.6185      0.00000
    423       6.7245      0.00000
    424       6.7662      0.00000
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    426       6.8022      0.00000
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    430       6.9627      0.00000
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    450       7.4741      0.00000
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    520       9.6295      0.00000
 Fermi energy:         0.3206955319

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9900      1.00000
      2    -140.9648      1.00000
      3    -139.5970      1.00000
      4    -139.5614      1.00000
      5    -137.6681      1.00000
      6    -137.5531      1.00000
      7    -136.9049      1.00000
      8    -136.8981      1.00000
      9    -113.5050      1.00000
     10    -107.0157      1.00000
     11    -106.9892      1.00000
     12    -106.6406      1.00000
     13    -106.5110      1.00000
     14    -106.1547      1.00000
     15    -106.1482      1.00000
     16    -106.0854      1.00000
     17    -106.0694      1.00000
     18    -106.0339      1.00000
     19    -106.0166      1.00000
     20    -106.0160      1.00000
     21    -106.0153      1.00000
     22    -105.2224      1.00000
     23    -105.2111      1.00000
     24     -95.2335      1.00000
     25     -95.2122      1.00000
     26     -95.2085      1.00000
     27     -95.1895      1.00000
     28     -95.1837      1.00000
     29     -95.1606      1.00000
     30     -93.8263      1.00000
     31     -93.8248      1.00000
     32     -93.7941      1.00000
     33     -93.7917      1.00000
     34     -93.7887      1.00000
     35     -93.7598      1.00000
     36     -91.9345      1.00000
     37     -91.8620      1.00000
     38     -91.8525      1.00000
     39     -91.8198      1.00000
     40     -91.7462      1.00000
     41     -91.7371      1.00000
     42     -91.1310      1.00000
     43     -91.1253      1.00000
     44     -91.1185      1.00000
     45     -91.1110      1.00000
     46     -91.1108      1.00000
     47     -91.1055      1.00000
     48     -69.4293      1.00000
     49     -69.4161      1.00000
     50     -69.4087      1.00000
     51     -66.7634      1.00000
     52     -66.7408      1.00000
     53     -66.7402      1.00000
     54     -66.7283      1.00000
     55     -66.7126      1.00000
     56     -66.7008      1.00000
     57     -66.4153      1.00000
     58     -66.3731      1.00000
     59     -66.3181      1.00000
     60     -66.2846      1.00000
     61     -66.2440      1.00000
     62     -66.1881      1.00000
     63     -65.9057      1.00000
     64     -65.8992      1.00000
     65     -65.8931      1.00000
     66     -65.8868      1.00000
     67     -65.8503      1.00000
     68     -65.8471      1.00000
     69     -65.8433      1.00000
     70     -65.8278      1.00000
     71     -65.8228      1.00000
     72     -65.8072      1.00000
     73     -65.8023      1.00000
     74     -65.7840      1.00000
     75     -65.7811      1.00000
     76     -65.7708      1.00000
     77     -65.7698      1.00000
     78     -65.7687      1.00000
     79     -65.7642      1.00000
     80     -65.7636      1.00000
     81     -65.7606      1.00000
     82     -65.7556      1.00000
     83     -65.7044      1.00000
     84     -65.7025      1.00000
     85     -65.7014      1.00000
     86     -65.6834      1.00000
     87     -64.9932      1.00000
     88     -64.9839      1.00000
     89     -64.9558      1.00000
     90     -64.9440      1.00000
     91     -64.9046      1.00000
     92     -64.8922      1.00000
     93     -26.1458      1.00000
     94     -25.8044      1.00000
     95     -25.1724      1.00000
     96     -25.0346      1.00000
     97     -24.8291      1.00000
     98     -24.7900      1.00000
     99     -24.7860      1.00000
    100     -24.7726      1.00000
    101     -24.4281      1.00000
    102     -24.4061      1.00000
    103     -24.3157      1.00000
    104     -24.2484      1.00000
    105     -24.2401      1.00000
    106     -24.2126      1.00000
    107     -24.1537      1.00000
    108     -23.8429      1.00000
    109     -23.7038      1.00000
    110     -23.3652      1.00000
    111     -23.1258      1.00000
    112     -23.0901      1.00000
    113     -23.0286      1.00000
    114     -23.0071      1.00000
    115     -22.9427      1.00000
    116     -22.9121      1.00000
    117     -22.8945      1.00000
    118     -22.8355      1.00000
    119     -22.4057      1.00000
    120     -22.4010      1.00000
    121     -22.2980      1.00000
    122     -22.2688      1.00000
    123     -22.2210      1.00000
    124     -22.2010      1.00000
    125     -22.1742      1.00000
    126     -22.1659      1.00000
    127     -22.1584      1.00000
    128     -22.1497      1.00000
    129     -22.1292      1.00000
    130     -22.0765      1.00000
    131     -22.0506      1.00000
    132     -22.0266      1.00000
    133     -21.9784      1.00000
    134     -21.9405      1.00000
    135     -21.9138      1.00000
    136     -21.7938      1.00000
    137     -21.7806      1.00000
    138     -21.7736      1.00000
    139     -21.7669      1.00000
    140     -21.7209      1.00000
    141     -21.6993      1.00000
    142     -21.6970      1.00000
    143     -21.6613      1.00000
    144     -21.6441      1.00000
    145     -21.6121      1.00000
    146     -21.6082      1.00000
    147     -21.6039      1.00000
    148     -21.5864      1.00000
    149     -21.4739      1.00000
    150     -21.4383      1.00000
    151     -20.5277      1.00000
    152     -20.4936      1.00000
    153     -20.4843      1.00000
    154     -20.4248      1.00000
    155     -19.9283      1.00000
    156     -19.8232      1.00000
    157     -19.6258      1.00000
    158     -19.5612      1.00000
    159     -19.3637      1.00000
    160     -19.3550      1.00000
    161     -19.2827      1.00000
    162     -19.2733      1.00000
    163     -19.1879      1.00000
    164     -19.1411      1.00000
    165     -14.7476      1.00000
    166     -13.8368      1.00000
    167     -13.5235      1.00000
    168     -13.1151      1.00000
    169     -12.9957      1.00000
    170     -12.7823      1.00000
    171     -12.5043      1.00000
    172     -12.4925      1.00000
    173     -12.0342      1.00000
    174     -11.9260      1.00000
    175     -11.9073      1.00000
    176     -11.7474      1.00000
    177     -11.6536      1.00000
    178     -11.6021      1.00000
    179     -11.3950      1.00000
    180     -11.3925      1.00000
    181     -11.0802      1.00000
    182     -10.8164      1.00000
    183     -10.4945      1.00000
    184     -10.4191      1.00000
    185     -10.3905      1.00000
    186     -10.2718      1.00000
    187     -10.2115      1.00000
    188     -10.0359      1.00000
    189      -9.9752      1.00000
    190      -9.9285      1.00000
    191      -9.7455      1.00000
    192      -9.7215      1.00000
    193      -9.6405      1.00000
    194      -9.6032      1.00000
    195      -9.5651      1.00000
    196      -9.5326      1.00000
    197      -9.5005      1.00000
    198      -9.4806      1.00000
    199      -9.3558      1.00000
    200      -9.3278      1.00000
    201      -9.2972      1.00000
    202      -9.2036      1.00000
    203      -9.0760      1.00000
    204      -9.0500      1.00000
    205      -8.9778      1.00000
    206      -8.9090      1.00000
    207      -8.8755      1.00000
    208      -8.8539      1.00000
    209      -8.7983      1.00000
    210      -8.7414      1.00000
    211      -8.6606      1.00000
    212      -8.6402      1.00000
    213      -8.5393      1.00000
    214      -8.5304      1.00000
    215      -8.5066      1.00000
    216      -8.4811      1.00000
    217      -8.3801      1.00000
    218      -8.3283      1.00000
    219      -8.3193      1.00000
    220      -8.2926      1.00000
    221      -8.2123      1.00000
    222      -8.1989      1.00000
    223      -8.0972      1.00000
    224      -7.9924      1.00000
    225      -7.8989      1.00000
    226      -7.8812      1.00000
    227      -7.7793      1.00000
    228      -7.5438      1.00000
    229      -7.4574      1.00000
    230      -7.4243      1.00000
    231      -7.3897      1.00000
    232      -7.1479      1.00000
    233      -7.0893      1.00000
    234      -7.0314      1.00000
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    236      -6.9696      1.00000
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    238      -6.9089      1.00000
    239      -6.8145      1.00000
    240      -6.7692      1.00000
    241      -6.7185      1.00000
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    244      -6.5521      1.00000
    245      -6.5317      1.00000
    246      -6.4394      1.00000
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    248      -6.3802      1.00000
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    250      -6.3277      1.00000
    251      -6.2999      1.00000
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    253      -6.2709      1.00000
    254      -6.2068      1.00000
    255      -6.1652      1.00000
    256      -6.1437      1.00000
    257      -6.1266      1.00000
    258      -6.0759      1.00000
    259      -6.0607      1.00000
    260      -6.0531      1.00000
    261      -5.9929      1.00000
    262      -5.9820      1.00000
    263      -5.9733      1.00000
    264      -5.9303      1.00000
    265      -5.9154      1.00000
    266      -5.8604      1.00000
    267      -5.8441      1.00000
    268      -5.8253      1.00000
    269      -5.7945      1.00000
    270      -5.7731      1.00000
    271      -5.7492      1.00000
    272      -5.7004      1.00000
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    276      -5.6460      1.00000
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    289      -5.3288      1.00000
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    300      -5.0907      1.00000
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    479       8.2587      0.00000
    480       8.2834      0.00000
    481       8.3210      0.00000
    482       8.3457      0.00000
    483       8.3902      0.00000
    484       8.4286      0.00000
    485       8.4794      0.00000
    486       8.4870      0.00000
    487       8.5128      0.00000
    488       8.5289      0.00000
    489       8.5553      0.00000
    490       8.5793      0.00000
    491       8.6027      0.00000
    492       8.6637      0.00000
    493       8.6926      0.00000
    494       8.7063      0.00000
    495       8.7795      0.00000
    496       8.8027      0.00000
    497       8.8205      0.00000
    498       8.8384      0.00000
    499       8.9047      0.00000
    500       8.9195      0.00000
    501       8.9433      0.00000
    502       9.0084      0.00000
    503       9.0275      0.00000
    504       9.0365      0.00000
    505       9.0963      0.00000
    506       9.1104      0.00000
    507       9.1592      0.00000
    508       9.1682      0.00000
    509       9.2316      0.00000
    510       9.2529      0.00000
    511       9.2861      0.00000
    512       9.3085      0.00000
    513       9.3217      0.00000
    514       9.3733      0.00000
    515       9.3913      0.00000
    516       9.4860      0.00000
    517       9.5236      0.00000
    518       9.5467      0.00000
    519       9.5834      0.00000
    520       9.6339      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.056  15.930 -16.250  -0.009  -0.022   0.029  -0.007  -0.020
 15.930   3.733  -6.572   0.000   0.006  -0.004  -0.000   0.007
-16.250  -6.572  15.477  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.843   0.006   0.020 -63.519   0.005
 -0.022   0.006  -0.010   0.006 -72.858  -0.027   0.005 -63.532
  0.029  -0.004   0.007   0.020  -0.027 -72.868   0.017  -0.023
 -0.007  -0.000  -0.002 -63.519   0.005   0.017 -55.443   0.004
 -0.020   0.007  -0.001   0.005 -63.532  -0.023   0.004 -55.453
  0.025  -0.003   0.005   0.017  -0.023 -63.540   0.014  -0.019
  0.003   0.004  -0.017   8.884   0.006   0.011   5.270   0.006
 -0.033  -0.006   0.044   0.006   8.871  -0.017   0.006   5.259
  0.014  -0.003   0.005   0.011  -0.017   8.873   0.009  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.004  -0.024  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.027  -0.013   0.003  -0.023
 -0.030   0.007  -0.018   0.000   0.020  -0.024   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.025  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.025   0.003  -0.001  -0.023   0.003
 -0.005  -0.000   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.007  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.007  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.001   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.009  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.003  15.934 -16.288  -0.010  -0.015   0.026  -0.009  -0.013
 15.934   3.763  -6.474   0.001   0.004  -0.003   0.000   0.003
-16.288  -6.474  15.998  -0.004   0.007   0.002  -0.003   0.005
 -0.010   0.001  -0.004 -72.903   0.001   0.006 -63.574   0.001
 -0.015   0.004   0.007   0.001 -72.907  -0.003   0.001 -63.579
  0.026  -0.003   0.002   0.006  -0.003 -72.913   0.006  -0.004
 -0.009   0.000  -0.003 -63.574   0.001   0.006 -55.487   0.001
 -0.013   0.003   0.005   0.001 -63.579  -0.004   0.001 -55.492
  0.022  -0.002   0.003   0.006  -0.004 -63.584   0.006  -0.005
 -0.001   0.003  -0.005   8.767  -0.002  -0.012   5.182  -0.002
 -0.014  -0.003  -0.002  -0.002   8.775   0.021  -0.002   5.190
  0.007  -0.005   0.014  -0.012   0.021   8.774  -0.013   0.022
  0.006   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.002  -0.018  -0.006   0.001  -0.016  -0.005
  0.001  -0.001   0.003   0.003  -0.025  -0.012   0.002  -0.023
 -0.004  -0.011   0.016   0.001   0.019  -0.021   0.001   0.017
 -0.005  -0.002   0.003   0.005  -0.001   0.021   0.004  -0.001
  0.004  -0.003  -0.010  -0.013  -0.001   0.003  -0.010  -0.001
  0.000  -0.001  -0.000   0.014   0.003  -0.001   0.013   0.003
 -0.002   0.001   0.002  -0.002   0.019   0.008  -0.001   0.017
 -0.012   0.005   0.017  -0.001  -0.013   0.016  -0.001  -0.010
  0.001   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.001  -0.001
  0.004   0.001  -0.001   0.001  -0.003  -0.001   0.000  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.002   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.002   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.044   0.147  -0.007   0.047  -0.158   0.007  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.044   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.042   0.009   0.003
 -0.001   0.147  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.015   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.996   0.002   0.020  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.015   0.023
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.158   0.000   0.006  -0.024   0.020  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.016  -0.025
 -0.000   0.007  -0.000   0.002   0.020  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.042  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.015  -0.015  -0.010  -0.016   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.023  -0.003  -0.025  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.011  -0.033   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.979  -0.001  -0.036   0.154  -0.036   0.039  -0.168   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.154  -0.000  -0.007   0.022  -0.003   0.007  -0.027   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.168   0.000   0.007  -0.027   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.039  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.014   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0047: real time      0.0047
    FORNL :  cpu time      0.2690: real time      0.2697
    STRESS:  cpu time      3.0434: real time      3.0513
    FORCOR:  cpu time      0.4360: real time      0.4370
    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   982.73589   982.73589   982.73589
  Ewald   -1422.96011 -1059.25574 -3076.05346  -924.31126 -1214.59088 -1458.38609
  Hartree 21643.05121 22096.49303 20276.82607  -848.79500 -1064.66700 -1411.77300
  E(xc)   -4580.99028 -4580.40829 -4580.01974    -0.10259    -0.00389    -0.26045
  Local  -35587.75257-36414.38097-32575.71726  1772.62994  2280.56350  2869.45078
  n-local   433.79983   419.75973   415.55922    -1.06453    -1.16953     2.87833
  augment  3755.80702  3758.46680  3758.59475    -0.07062    -0.48941    -0.56330
  Kinetic 14775.39746 14795.69238 14797.02776     1.78980     0.28572    -1.32125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.91156    -0.89717    -1.04677     0.07575    -0.07149     0.02501
  in kB      -0.62702    -0.61712    -0.72002     0.05210    -0.04917     0.01721
  external pressure =       -0.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.25
      direct lattice vectors                 reciprocal lattice vectors
    13.594852922  0.044332126  0.085362466     0.073421248  0.041951934 -0.000127546
    -6.757908392 11.826806870 -0.130476203    -0.000279603  0.084401594  0.000696577
     0.093141750 -0.119043067 14.461385374    -0.000435913  0.000513870  0.069156706

  length of vectors
    13.595193196 13.622030341 14.462175272     0.084561580  0.084404932  0.069159989


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.104E+01 -.106E+01 0.573E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.900E+02 -.193E+03   -.738E+01 0.226E+00 -.240E+01
   -.320E+03 0.935E+02 -.244E+03   0.313E+03 -.934E+02 0.241E+03   0.764E+01 -.139E+00 0.254E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.230E+01 -.185E+01
   0.202E+03 0.218E+03 -.219E+02   -.201E+03 -.221E+03 0.199E+02   -.114E+01 0.252E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.690E+00 -.670E+00 -.344E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.706E+01 -.167E+01 0.549E+00
   0.422E+02 0.278E+03 0.237E+03   -.408E+02 -.278E+03 -.237E+03   -.134E+01 0.692E+00 0.276E+00
   -.281E+03 -.783E+02 0.114E+03   0.288E+03 0.757E+02 -.113E+03   -.687E+01 0.257E+01 -.132E+01
   -.209E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.174E+01 0.596E+01
   -.869E+02 0.196E+03 0.220E+03   0.841E+02 -.196E+03 -.212E+03   0.283E+01 0.311E+00 -.790E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.240E+01 -.969E+00 0.730E+01
   0.218E+03 0.899E+02 -.172E+03   -.221E+03 -.919E+02 0.178E+03   0.323E+01 0.203E+01 -.571E+01
   0.336E+02 0.233E+03 0.224E+03   -.371E+02 -.232E+03 -.224E+03   0.354E+01 -.939E+00 -.322E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.711E+01 0.522E+01 -.157E+01
   0.195E+02 0.359E+03 0.124E+03   -.112E+02 -.358E+03 -.127E+03   -.826E+01 -.313E+00 0.364E+01
   0.389E+02 -.284E+00 -.176E+03   -.357E+02 -.575E+01 0.182E+03   -.322E+01 0.604E+01 -.619E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.432E+00 0.172E+01 0.106E+02
   0.277E+03 -.862E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.166E+00 -.158E+01 -.105E+02
   0.203E+03 -.233E+02 0.102E+03   -.207E+03 0.299E+02 -.108E+03   0.366E+01 -.662E+01 0.641E+01
   -.204E+02 -.344E+03 -.134E+03   0.122E+02 0.344E+03 0.138E+03   0.823E+01 -.282E+00 -.432E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.674E+01 -.567E+01 0.190E+01
   -.606E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.341E+01 0.934E+00 0.647E+00
   0.142E+03 0.342E+02 -.531E+02   -.142E+03 -.304E+02 0.524E+02   -.803E+00 -.388E+01 0.737E+00
   0.900E+02 0.785E+02 -.657E+02   -.872E+02 -.834E+02 0.639E+02   -.299E+01 0.515E+01 0.194E+01
   -.621E+02 -.152E+03 -.141E+02   0.662E+02 0.152E+03 0.101E+02   -.435E+01 -.908E+00 0.418E+01
   0.986E+02 -.708E+02 0.108E+03   -.986E+02 0.713E+02 -.107E+03   0.523E-01 -.586E+00 -.173E+01
   0.907E+02 -.751E+02 0.602E+02   -.907E+02 0.742E+02 -.663E+02   -.735E-01 0.994E+00 0.632E+01
   -.466E+02 -.473E+01 -.814E+02   0.465E+02 0.597E+01 0.875E+02   0.162E+00 -.129E+01 -.635E+01
   -.118E+03 0.695E+02 -.811E+02   0.118E+03 -.701E+02 0.796E+02   0.658E-01 0.604E+00 0.164E+01
   -.539E+02 0.770E+02 -.141E+03   0.569E+02 -.736E+02 0.139E+03   -.311E+01 -.356E+01 0.236E+01
   0.113E+03 0.115E+03 0.122E+03   -.117E+03 -.116E+03 -.119E+03   0.454E+01 0.105E+01 -.382E+01
   -.909E+02 -.564E+02 0.110E+03   0.881E+02 0.613E+02 -.108E+03   0.297E+01 -.517E+01 -.206E+01
   -.185E+02 0.133E+03 0.966E+02   0.180E+02 -.131E+03 -.998E+02   0.548E+00 -.299E+01 0.328E+01
   -.138E+03 -.367E+02 0.483E+02   0.137E+03 0.330E+02 -.476E+02   0.777E+00 0.386E+01 -.798E+00
   0.595E+02 -.789E+02 0.121E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.371E+01 -.241E+01
   0.114E+02 -.143E+03 -.116E+03   -.108E+02 0.140E+03 0.120E+03   -.664E+00 0.311E+01 -.346E+01
   -.177E+03 0.257E+02 -.228E+03   0.192E+03 -.598E+02 0.235E+03   -.142E+02 0.342E+02 -.662E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.240E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.713E+02 -.139E+03 0.268E+03   0.963E+02 0.133E+03 -.283E+03   -.251E+02 0.573E+01 0.148E+02
   0.259E+03 0.414E+02 0.316E+03   -.265E+03 -.288E+02 -.338E+03   0.555E+01 -.126E+02 0.218E+02
   0.555E+01 -.964E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.142E+02
   0.302E+02 -.365E+02 -.159E+03   -.387E+02 0.390E+02 0.162E+03   0.852E+01 -.260E+01 -.327E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.683E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.159E+01
   -.209E+03 -.920E+02 -.124E+03   0.215E+03 0.794E+02 0.146E+03   -.622E+01 0.127E+02 -.217E+02
   -.533E+02 -.900E+02 0.239E+03   0.712E+02 0.717E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.796E+02 0.652E+02 -.267E+03   -.984E+02 -.476E+02 0.290E+03   0.189E+02 -.176E+02 -.229E+02
   -.193E+02 0.127E+03 0.295E+03   -.704E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.454E+02 0.133E+03 -.230E+03   -.704E+02 -.128E+03 0.245E+03   0.251E+02 -.589E+01 -.156E+02
   -.603E+01 0.538E+02 0.142E+03   0.142E+02 -.572E+02 -.146E+03   -.820E+01 0.338E+01 0.453E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.915E+02 0.152E+03 0.220E+03   0.708E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.244E+02   0.137E+03 0.229E+03 -.120E+02   0.136E+02 -.191E+02 -.125E+02
   -.995E+02 -.921E+02 -.211E+03   0.984E+02 0.919E+02 0.225E+03   0.113E+01 0.230E+00 -.140E+02
   0.410E+03 -.702E+02 0.173E+03   -.439E+03 0.560E+02 -.175E+03   0.286E+02 0.142E+02 0.282E+01
   -.100E+03 0.317E+03 0.223E+02   0.123E+03 -.329E+03 -.873E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.336E+03 0.143E+03   0.325E+03 0.365E+03 -.139E+03   -.767E+01 -.289E+02 -.477E+01
   0.369E+03 0.845E+01 0.518E+02   -.397E+03 -.273E+02 -.399E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.120E+01
   0.472E+03 0.568E+02 -.127E+03   -.495E+03 -.615E+02 0.135E+03   0.235E+02 0.465E+01 -.783E+01
   -.234E+02 0.370E+03 -.167E+03   0.407E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.772E+02 -.328E+03 0.182E+02   -.997E+02 0.340E+03 -.324E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.316E+01 0.344E+02   0.368E+03 0.701E+01 -.422E+02   -.223E+02 -.387E+01 0.791E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.369E+02 -.127E+02 -.895E+00
   0.221E+02 -.363E+03 0.146E+03   -.400E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.695E+02 -.188E+03   0.445E+03 -.552E+02 0.191E+03   -.288E+02 -.144E+02 -.309E+01
   -.374E+03 0.191E+02 -.176E+02   0.401E+03 0.388E+00 0.649E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.298E+03 -.151E+01   -.387E+03 -.327E+03 -.343E+01   0.731E+01 0.291E+02 0.497E+01
   0.133E+03 0.203E+03 -.416E+02   -.120E+03 -.222E+03 0.290E+02   -.133E+02 0.192E+02 0.127E+02
   0.881E+02 0.124E+03 0.179E+03   -.866E+02 -.124E+03 -.192E+03   -.148E+01 0.319E+00 0.132E+02
   0.986E+02 -.325E+03 -.263E+03   -.785E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.888E+02 -.283E+03 -.391E+03   0.939E+02 0.296E+03 0.411E+03   -.513E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.267E+02 -.133E+02 -.200E+02
   0.248E+02 0.165E+03 0.365E+03   -.489E+02 -.171E+03 -.392E+03   0.242E+02 0.619E+01 0.266E+02
   0.170E+02 -.227E+03 0.411E+03   -.149E+02 0.224E+03 -.441E+03   -.214E+01 0.290E+01 0.301E+02
   0.644E+01 0.261E+03 -.303E+03   -.916E+01 -.258E+03 0.333E+03   0.274E+01 -.283E+01 -.298E+02
   -.112E+03 0.294E+03 0.223E+03   0.914E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.498E+02 -.414E+03   -.193E+03 0.590E+02 0.435E+03   0.552E+01 -.931E+01 -.205E+02
   -.173E+03 0.788E+02 0.368E+03   0.179E+03 -.883E+02 -.388E+03   -.658E+01 0.950E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.494E+02 0.219E+03 0.287E+03   -.243E+02 -.705E+01 -.254E+02
   0.777E+02 0.306E+03 0.374E+03   -.825E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.381E+02 0.303E+03   -.224E+03 0.627E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.313E+02 -.814E+02 -.324E+03   0.226E+02 0.600E+02 0.342E+03   0.869E+01 0.214E+02 -.175E+02
   0.134E+03 -.724E+00 0.261E+03   -.124E+03 0.211E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.957E+01 -.524E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.966E+02 0.118E+03 0.400E+03   0.116E+02 0.496E+01 -.212E+02
   -.244E+03 0.491E+02 -.275E+03   0.241E+03 -.735E+02 0.292E+03   0.266E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.829E+01
   0.162E+03 -.397E+03 0.632E+02   -.168E+03 0.418E+03 -.660E+02   0.622E+01 -.206E+02 0.281E+01
   0.142E+03 0.268E+03 -.200E+02   -.143E+03 -.283E+03 -.184E+01   0.130E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.136E+03   0.219E+03 0.139E+03 0.131E+03   -.979E+01 -.412E+01 0.480E+01
   0.160E+03 0.218E+03 -.789E+02   -.171E+03 -.222E+03 0.541E+02   0.109E+02 0.360E+01 0.248E+02
   0.326E+03 0.298E+03 0.694E+02   -.343E+03 -.310E+03 -.789E+02   0.174E+02 0.124E+02 0.953E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.875E+02   -.223E+02 -.157E+00 0.229E+02
   -.388E+03 -.407E+02 -.497E+02   0.410E+03 0.466E+02 0.260E+02   -.222E+02 -.594E+01 0.238E+02
   0.914E+02 -.259E+03 -.276E+02   -.978E+02 0.270E+03 -.171E+00   0.636E+01 -.112E+02 0.278E+02
   0.370E+03 0.346E+02 0.667E+02   -.393E+03 -.407E+02 -.431E+02   0.233E+02 0.611E+01 -.237E+02
   0.633E+02 0.233E+03 0.102E+03   -.594E+02 -.243E+03 -.747E+02   -.393E+01 0.105E+02 -.278E+02
   0.273E+03 0.315E+02 0.198E+03   -.284E+03 -.341E+02 -.194E+03   0.108E+02 0.267E+01 -.480E+01
   0.316E+03 -.346E+02 0.770E+02   -.338E+03 0.346E+02 -.536E+02   0.216E+02 -.199E-01 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.244E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.533E+02   0.177E+03 -.444E+03 0.564E+02   -.626E+01 0.201E+02 -.311E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.811E+02   -.112E+02 -.291E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.977E+01
   -.147E+03 -.270E+03 0.439E+02   0.149E+03 0.284E+03 -.222E+02   -.233E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.319E+01 0.398E+01 -.397E+01   0.824E-12 0.398E-12 0.391E-12   0.323E+01 -.444E+01 0.396E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77413      4.85908     10.20128        -0.014033     -0.015625      0.089951
     -1.24346      2.61263     12.82697         0.005719     -0.003713     -0.008950
      8.15278      9.13027      1.53411        -0.002226      0.000008      0.005023
      3.04441      7.86226      7.92266         0.003037      0.005875     -0.003279
      3.87299      3.93766      6.42518         0.003291     -0.002017     -0.004627
     -1.21322     10.42330     11.24534         0.001606     -0.000454      0.006061
      4.92629      9.07376      1.39494         0.008455      0.009546      0.000147
      8.10709      1.33961      3.14460        -0.006325      0.000959     -0.004627
      1.97917      2.67298     12.96107        -0.000519     -0.000992     -0.011151
     -3.62931     11.62080     13.00831         0.001089     -0.004110      0.002155
      5.42458      8.93586     12.80384         0.002140      0.002161      0.003816
      1.48800      2.82518      1.56347        -0.000796     -0.002135     -0.001100
     10.54765      0.13262      1.39665         0.000174      0.001745     -0.001194
     -1.46694      5.21327      7.96313        -0.006231     -0.001685     -0.009735
      9.63721      3.94007      3.26812        -0.000927      0.003330      0.001967
      5.07777      1.10281      3.28607        -0.002864     -0.001026     -0.001122
      1.70563      5.12647     11.18222        -0.005048      0.008006     -0.002385
      8.40674      1.14042      6.23745         0.003054      0.004718     -0.003058
     -1.50416     10.66225      8.16120        -0.007783     -0.004706      0.000504
      5.20213      6.62245      3.15600        -0.001160     -0.001623      0.000451
      1.81543     10.62373     11.08449        -0.000204      0.002119      0.002046
     -2.73330      7.81636     11.10278        -0.001425     -0.002296     -0.005579
      8.39388      6.58142      6.40306         0.004888      0.001112      0.000895
     -1.39096      5.06851     11.14958        -0.013944      0.012490     -0.003357
      5.31020      1.31073      6.51344        -0.000093      0.004718     -0.000693
      5.32422      6.64609      6.39255         0.013361      0.000772      0.020712
     -3.01378      7.90278      8.03601        -0.000663     -0.006283     -0.004094
      3.64786      3.87453      3.27794        -0.012636     -0.019902      0.005250
      3.27182      7.88125     11.07024        -0.005249      0.017930      0.002039
      9.91859      3.89108      6.35190         0.009993      0.001543     -0.002118
     -4.05864     11.81418      1.69989        -0.005142      0.006524      0.005754
      1.58202      5.16105      7.93546        -0.014978     -0.002490     -0.022554
      1.59072     10.47504      7.85990         0.001711     -0.002343      0.008718
     -5.07570      8.97594     12.96342         0.005470     -0.002142     -0.008324
      8.31655      6.68934      3.21783         0.005481     -0.010462      0.001994
     10.95344     -0.06590     12.68961        -0.003687      0.000011     -0.008089
     11.99050      2.78289      1.41293        -0.002931      0.008173      0.000640
     11.92075      1.27710      1.54001        -0.002784     -0.009233      0.003481
     -1.34312      8.79729     11.08165         0.003081      0.002785     -0.000099
      0.02749      5.38279     11.60252         0.017501     -0.005848      0.005760
     -1.93264      6.85868      7.68362         0.002390     -0.010235     -0.018908
      2.14034      6.56209      7.52964         0.003419     -0.000823     -0.009301
      6.77367      1.52463      6.83227         0.009693     -0.004867      0.008157
      5.17273     10.61455     12.31240         0.003855     -0.009369      0.000848
      6.58526      9.14840      1.54408        -0.000449     -0.000609      0.002490
     -5.00610     10.48265     12.84069        -0.001084      0.008203     -0.003492
      8.23861      2.96913      3.27529        -0.003432      0.000952      0.001288
      4.78023      5.23914      6.79382         0.002587     -0.002953      0.010001
      4.41668      2.67003      2.81250        -0.003179      0.004639     -0.000661
      2.47535      9.05635     11.56312         0.008516     -0.009133      0.005123
      0.12411     10.27645      7.54697        -0.010270      0.002519     -0.000832
      8.84606      4.93964      6.71480         0.003347      0.004147      0.003083
      0.32571      2.57891     12.78709        -0.001537      0.003577     -0.017615
      1.74076      1.15063      2.06883        -0.001386     -0.001232      0.000999
      6.89416      6.37828      2.78277        -0.024332      0.001051     -0.003926
     10.97635      3.52542      2.24115        -0.001741      0.002222     -0.009298
     -2.26714     10.90837     12.33602        -0.000823      0.003349      0.006299
     -1.86223      3.74382     11.81812         0.005169     -0.008671     -0.007626
     11.15972      4.11793      7.21493         0.010554     -0.005403      0.002011
      4.46084      7.69313      7.14660         0.006851      0.002861      0.003588
      4.69380      0.17628      7.29188        -0.000036     -0.011879      0.006619
      4.71155      7.92555     11.52799         0.003630     -0.004584      0.006557
      4.45117      7.89243      2.36410         0.006475     -0.007859      0.013891
     -2.93202     11.78965      2.72127         0.003407      0.002077      0.005751
     -4.24060      7.68372      7.15015        -0.005990      0.005300     -0.006410
      2.45882      3.84339     11.96401         0.007939     -0.002031     -0.004735
      2.20991      3.84903      2.81658         0.004712      0.000211     -0.000456
      3.06162     11.76156     11.54634         0.000800      0.003715      0.002252
      8.78409      8.01410      2.54672        -0.005611      0.008169     -0.006096
      2.20790     11.62540      7.10668         0.002631      0.008969     -0.009951
      2.44812      4.11320      7.19059        -0.000766     -0.002340      0.013370
     -4.06972      8.23011     12.12953        -0.010938      0.010121      0.004486
      9.18134      0.83552      2.07750         0.001028      0.001010     -0.002324
     -0.20714      3.22893      1.65422         0.003020      0.000311     -0.004170
      0.27566     10.83757     11.70510         0.000985     -0.000026      0.002870
     -2.35318      6.15115     11.56527         0.010892     -0.010101      0.002851
      0.19120      5.05105      7.38466        -0.000366      0.002315     -0.004055
      2.32448      9.16405      7.33176         0.001020      0.001819     -0.003215
      4.57250      2.62830      7.01633         0.005387     -0.007792      0.001632
      7.11938      8.53038     12.73260        -0.011477      0.003454      0.001141
      4.33713     10.46828      1.86520         0.003571     -0.004163     -0.000568
      2.59886      1.28413     12.52077         0.001943      0.003151     -0.007655
      9.27229      5.60499      2.79320        -0.012212      0.002509     -0.004870
      6.71927      6.77008      6.92379        -0.000381     -0.002579      0.000923
      6.62590      0.90480      2.67918        -0.002611      0.005575     -0.009017
     -2.48029      9.28583      7.72804         0.011775      0.010808     -0.000797
      2.60113      6.58806     11.44551        -0.013032     -0.010857      0.019520
      4.35119      5.14182      2.88830         0.010545      0.020151     -0.012825
     11.74730      1.24860     12.39779         0.010093      0.005467     -0.007536
     -4.87524     10.51162      1.96963        -0.005195     -0.005036      0.003246
      9.38564      2.51192      6.68048        -0.007943     -0.007999     -0.007558
     11.75501      3.04971     14.37786         0.006711     -0.006336     -0.009396
     -1.50946     11.08585      9.79019        -0.002023      0.002076     -0.008573
     -1.43008      4.81655      9.64777         0.010956      0.011012     -0.012048
      3.32168      7.94438      9.48719        -0.011932     -0.012962      0.014801
      5.01290      1.19125      5.04373         0.008915      0.000226     -0.002504
      4.72350      8.61738     14.31370         0.006558      0.000166      0.000427
     -3.50184     11.80240      0.30223        -0.007280      0.002295      0.000204
     10.32003      4.04716      4.89254        -0.003908     -0.000440     -0.004768
      5.16105      6.85582      4.92352        -0.003400     -0.009752     -0.024941
     -3.43947      7.72846      9.48652         0.010096     -0.005844     -0.006224
      1.69334      4.94620      9.40871        -0.006256      0.013616      0.023573
      3.57897      3.85958      4.86244         0.008993      0.009368      0.001186
     10.41810     -0.04705     14.09546         0.007748      0.005936      0.005512
     -4.82119      8.70550     -0.00819        -0.001121      0.007198      0.006100
      8.40595      0.70887      4.61211        -0.010487     -0.004055      0.004752
      1.89267     10.56040      9.33083        -0.001620      0.000979     -0.009479
      2.15943      3.15466      0.03916        -0.003674     -0.002093     -0.003271
      8.38001      6.94916      4.71572        -0.008119     -0.004942     -0.001678
 -----------------------------------------------------------------------------------
    total drift:                                0.039761     -0.452522     -0.005279


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65569141 eV

  energy  without entropy=    -1006.65569141  energy(sigma->0) =    -1006.65569141
 
 d Force = 0.1434250E-05[ 0.237E-05, 0.501E-06]  d Energy = 0.1025357E-04-0.882E-05
 d Force = 0.8288261E-02[ 0.829E-02, 0.829E-02]  d Ewald  = 0.7382960E-02 0.905E-03


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


    POTLOK:  cpu time      2.3273: real time      2.3351


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


 stress matrix after NEB project (eV)
     -0.91156      0.07387      0.02501
      0.07575     -0.89717     -0.06767
      0.02737     -0.07149     -1.04677
  FORCES: max atom, RMS     0.092370    0.015119
  FORCE total and by dimension    0.157851    0.089951
  Stress total and by dimension    1.659472    1.046770


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46235.50 KBytes
  max/ min on nodes  :       1780.68       1028.42

    ORTHCH:  cpu time      0.1657: real time      0.1661
    POTLOK:  cpu time      2.3262: real time      2.3321
    EDDIAG:  cpu time      0.5002: real time      0.5014
     LOOP+:  cpu time     37.7506: real time     37.8536


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.5399: real time      2.5466
    CORREC:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.5473: real time      2.5540

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) : 0.8020709E-03  (-0.4296650E-02)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994154 magnetization      -0.0692839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.11999935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09556896
  PAW double counting   =     84537.48323406   -91970.66817666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26856519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65488631 eV

  energy without entropy =    -1006.65488631  energy(sigma->0) =    -1006.65488631


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




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


    TRIAL :  cpu time      3.5463: real time      3.5552
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5473: real time      3.5565

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.4614370E-03  (-0.4614379E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994154 magnetization      -0.0692839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.11999935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09556896
  PAW double counting   =     84537.48323406   -91970.66817666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26902662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65534774 eV

  energy without entropy =    -1006.65534774  energy(sigma->0) =    -1006.65534774


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




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


    TRIAL :  cpu time      2.8522: real time      2.8597
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8532: real time      2.8611

 eigenvalue-minimisations  :  2980
 total energy-change (2. order) :-0.1059583E-04  (-0.1059623E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994154 magnetization      -0.0692839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.11999935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09556896
  PAW double counting   =     84537.48323406   -91970.66817666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26903722
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65535834 eV

  energy without entropy =    -1006.65535834  energy(sigma->0) =    -1006.65535834


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      1.9743: real time      1.9795
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9755: real time      1.9809

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.4081085E-06  (-0.4070537E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994154 magnetization      -0.0692839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.11999935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09556896
  PAW double counting   =     84537.48323406   -91970.66817666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26903763
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65535875 eV

  energy without entropy =    -1006.65535875  energy(sigma->0) =    -1006.65535875


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




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


    TRIAL :  cpu time      1.7984: real time      1.8030
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      1.9562: real time      1.9613

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1831650E-06  (-0.1830091E-06)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2995561 magnetization      -0.0693048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.11999935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09556896
  PAW double counting   =     84537.48323406   -91970.66817666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26903781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65535893 eV

  energy without entropy =    -1006.65535893  energy(sigma->0) =    -1006.65535893


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4737: real time      0.4749
    SETDIJ:  cpu time      1.7997: real time      1.8040
    TRIAL :  cpu time      1.8357: real time      1.8407
    CORREC:  cpu time      3.2813: real time      3.2896
    CHARGE:  cpu time      0.1598: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5511: real time      7.5707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1973978E-03  (-0.3265889E-04)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.3006127 magnetization      -0.0692808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64015.96604383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09511854
  PAW double counting   =     84537.85197573   -91970.99059477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.46866906
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65516153 eV

  energy without entropy =    -1006.65516153  energy(sigma->0) =    -1006.65516153


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4968: real time      0.4981
    SETDIJ:  cpu time      1.8960: real time      1.9006
    TRIAL :  cpu time      1.8685: real time      1.8737
    CORREC:  cpu time      3.2981: real time      3.3066
    CHARGE:  cpu time      0.1522: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.7128: real time      7.7329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2737042E-04  (-0.4196533E-04)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2995554 magnetization      -0.0693140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.13547947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10011131
  PAW double counting   =     84538.26935179   -91971.52477467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.18744973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65518890 eV

  energy without entropy =    -1006.65518890  energy(sigma->0) =    -1006.65518890


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




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4630
    SETDIJ:  cpu time      1.8566: real time      1.8611
    TRIAL :  cpu time      1.8377: real time      1.8428
    CORREC:  cpu time      3.2583: real time      3.2668
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.5675: real time      7.5878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4302524E-04  (-0.9171216E-05)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.3000173 magnetization      -0.0693004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64015.91383764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08937954
  PAW double counting   =     84538.25141994   -91971.42439086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.48085476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65523193 eV

  energy without entropy =    -1006.65523193  energy(sigma->0) =    -1006.65523193


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




--------------------------------------- Iteration      5(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4657: real time      0.4669
    SETDIJ:  cpu time      1.8645: real time      1.8690
    TRIAL :  cpu time      1.8417: real time      1.8467
    CORREC:  cpu time      3.2993: real time      3.3078
    EDDIAG:  cpu time      0.5412: real time      0.5427
    CHARGE:  cpu time      0.1633: real time      0.1638
    --------------------------------------------
      LOOP:  cpu time      8.1769: real time      8.1981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3605921E-05  (-0.7643960E-05)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2992528 magnetization      -0.0693100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73748587
  Ewald energy   TEWEN  =     -5558.19127562
  -Hartree energ DENC   =    -64016.02400273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09321506
  PAW double counting   =     84538.41219153   -91971.63455149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.32513976
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65523553 eV

  energy without entropy =    -1006.65523553  energy(sigma->0) =    -1006.65523553


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


  average scaling for gradient   0.7288


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.3126       2 -53.6530       3 -53.6194       4 -55.0536       5 -55.0276
       6 -50.9680       7 -51.6104       8 -50.9697       9 -51.7285      10-104.3997
      11-105.3174      12-105.3365      13-104.3871      14-106.1932      15-105.1947
      16-105.2120      17-105.8043      18-105.2406      19-105.2556      20-105.6731
      21-105.2028      22-105.2064      23-106.1701      24 -85.3678      25 -85.4041
      26 -86.4989      27 -84.9145      28 -85.4652      29 -85.5350      30 -84.9228
      31 -84.9571      32 -86.5351      33 -85.4235      34 -84.9200      35 -85.3304
      36 -84.9286      37 -84.9142      38-124.8048      39-123.2553      40-125.5151
      41-125.3767      42-127.4464      43-125.4085      44-125.0509      45-124.8922
      46-124.8204      47-123.2361      48-127.3957      49-125.3917      50-125.4163
      51-125.4258      52-125.3789      53-124.9511      54-125.0865      55-125.4808
      56-125.1069      57-123.0082      58-126.1876      59-125.3171      60-127.3079
      61-125.3348      62-125.4159      63-123.6499      64-125.0179      65-125.3105
      66-123.8714      67-125.3468      68-124.9851      69-126.1759      70-125.3497
      71-127.3161      72-125.1151      73-122.9693      74-125.1021      75-123.1474
      76-125.2854      77-126.2742      78-126.7350      79-126.7183      80-125.1221
      81-123.2534      82-123.3198      83-125.2475      84-126.2699      85-123.1691
      86-125.0955      87-125.6846      88-125.5671      89-126.0074      90-126.0121
      91-125.1028      92-125.9236      93-123.1875      94-125.6623      95-126.9561
      96-125.4646      97-123.5480      98-124.8881      99-125.0219     100-126.2693
     101-125.0067     102-126.3452     103-126.9076     104-124.8388     105-125.9218
     106-123.1777     107-125.4984     108-123.6179     109-125.6343
 
 
 
 E-fermi :   0.3075     XC(G=0):  -6.6127     alpha+bet : -6.0376

 Fermi energy:         0.3074547310

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0067      1.00000
      2    -140.9789      1.00000
      3    -139.5999      1.00000
      4    -139.5631      1.00000
      5    -137.6646      1.00000
      6    -137.5445      1.00000
      7    -136.9044      1.00000
      8    -136.9000      1.00000
      9    -113.5503      1.00000
     10    -107.0188      1.00000
     11    -106.9952      1.00000
     12    -106.6280      1.00000
     13    -106.4966      1.00000
     14    -106.1614      1.00000
     15    -106.1416      1.00000
     16    -106.0792      1.00000
     17    -106.0657      1.00000
     18    -106.0336      1.00000
     19    -106.0278      1.00000
     20    -106.0232      1.00000
     21    -106.0207      1.00000
     22    -105.2203      1.00000
     23    -105.2081      1.00000
     24     -95.2507      1.00000
     25     -95.2294      1.00000
     26     -95.2224      1.00000
     27     -95.2028      1.00000
     28     -95.2012      1.00000
     29     -95.1744      1.00000
     30     -93.8293      1.00000
     31     -93.8279      1.00000
     32     -93.7971      1.00000
     33     -93.7936      1.00000
     34     -93.7906      1.00000
     35     -93.7616      1.00000
     36     -91.9308      1.00000
     37     -91.8587      1.00000
     38     -91.8490      1.00000
     39     -91.8111      1.00000
     40     -91.7375      1.00000
     41     -91.7285      1.00000
     42     -91.1305      1.00000
     43     -91.1273      1.00000
     44     -91.1180      1.00000
     45     -91.1130      1.00000
     46     -91.1103      1.00000
     47     -91.1075      1.00000
     48     -69.5176      1.00000
     49     -69.4686      1.00000
     50     -69.4568      1.00000
     51     -66.7666      1.00000
     52     -66.7464      1.00000
     53     -66.7440      1.00000
     54     -66.7315      1.00000
     55     -66.7188      1.00000
     56     -66.7070      1.00000
     57     -66.4023      1.00000
     58     -66.3602      1.00000
     59     -66.3051      1.00000
     60     -66.2700      1.00000
     61     -66.2293      1.00000
     62     -66.1734      1.00000
     63     -65.9127      1.00000
     64     -65.9000      1.00000
     65     -65.8926      1.00000
     66     -65.8802      1.00000
     67     -65.8572      1.00000
     68     -65.8407      1.00000
     69     -65.8366      1.00000
     70     -65.8241      1.00000
     71     -65.8164      1.00000
     72     -65.8034      1.00000
     73     -65.8020      1.00000
     74     -65.7923      1.00000
     75     -65.7813      1.00000
     76     -65.7807      1.00000
     77     -65.7751      1.00000
     78     -65.7736      1.00000
     79     -65.7724      1.00000
     80     -65.7655      1.00000
     81     -65.7645      1.00000
     82     -65.7519      1.00000
     83     -65.7158      1.00000
     84     -65.7062      1.00000
     85     -65.7021      1.00000
     86     -65.6916      1.00000
     87     -64.9910      1.00000
     88     -64.9809      1.00000
     89     -64.9536      1.00000
     90     -64.9410      1.00000
     91     -64.9025      1.00000
     92     -64.8891      1.00000
     93     -26.1577      1.00000
     94     -25.8148      1.00000
     95     -25.1805      1.00000
     96     -25.0396      1.00000
     97     -24.8346      1.00000
     98     -24.7925      1.00000
     99     -24.7871      1.00000
    100     -24.7730      1.00000
    101     -24.4285      1.00000
    102     -24.4072      1.00000
    103     -24.3286      1.00000
    104     -24.2497      1.00000
    105     -24.2418      1.00000
    106     -24.2138      1.00000
    107     -24.1554      1.00000
    108     -23.8615      1.00000
    109     -23.7066      1.00000
    110     -23.3714      1.00000
    111     -23.1356      1.00000
    112     -23.0930      1.00000
    113     -23.0314      1.00000
    114     -23.0010      1.00000
    115     -22.9431      1.00000
    116     -22.9120      1.00000
    117     -22.8991      1.00000
    118     -22.8397      1.00000
    119     -22.4070      1.00000
    120     -22.4007      1.00000
    121     -22.3042      1.00000
    122     -22.2674      1.00000
    123     -22.2221      1.00000
    124     -22.2004      1.00000
    125     -22.1766      1.00000
    126     -22.1664      1.00000
    127     -22.1552      1.00000
    128     -22.1504      1.00000
    129     -22.1274      1.00000
    130     -22.0788      1.00000
    131     -22.0508      1.00000
    132     -22.0294      1.00000
    133     -21.9799      1.00000
    134     -21.9357      1.00000
    135     -21.9160      1.00000
    136     -21.7937      1.00000
    137     -21.7819      1.00000
    138     -21.7750      1.00000
    139     -21.7672      1.00000
    140     -21.7224      1.00000
    141     -21.6982      1.00000
    142     -21.6932      1.00000
    143     -21.6589      1.00000
    144     -21.6441      1.00000
    145     -21.6154      1.00000
    146     -21.6085      1.00000
    147     -21.6057      1.00000
    148     -21.5870      1.00000
    149     -21.4718      1.00000
    150     -21.4359      1.00000
    151     -20.5334      1.00000
    152     -20.4958      1.00000
    153     -20.4835      1.00000
    154     -20.4183      1.00000
    155     -19.9357      1.00000
    156     -19.8165      1.00000
    157     -19.6259      1.00000
    158     -19.5568      1.00000
    159     -19.3631      1.00000
    160     -19.3581      1.00000
    161     -19.2829      1.00000
    162     -19.2721      1.00000
    163     -19.1895      1.00000
    164     -19.1406      1.00000
    165     -14.7592      1.00000
    166     -13.8469      1.00000
    167     -13.5347      1.00000
    168     -13.1155      1.00000
    169     -12.9961      1.00000
    170     -12.7889      1.00000
    171     -12.5101      1.00000
    172     -12.4959      1.00000
    173     -12.0345      1.00000
    174     -11.9283      1.00000
    175     -11.9093      1.00000
    176     -11.7517      1.00000
    177     -11.6544      1.00000
    178     -11.6024      1.00000
    179     -11.4075      1.00000
    180     -11.3931      1.00000
    181     -11.0825      1.00000
    182     -10.8177      1.00000
    183     -10.4972      1.00000
    184     -10.4222      1.00000
    185     -10.3925      1.00000
    186     -10.2739      1.00000
    187     -10.2120      1.00000
    188     -10.0398      1.00000
    189      -9.9800      1.00000
    190      -9.9302      1.00000
    191      -9.7458      1.00000
    192      -9.7206      1.00000
    193      -9.6416      1.00000
    194      -9.6038      1.00000
    195      -9.5665      1.00000
    196      -9.5336      1.00000
    197      -9.5004      1.00000
    198      -9.4812      1.00000
    199      -9.3558      1.00000
    200      -9.3277      1.00000
    201      -9.2977      1.00000
    202      -9.2046      1.00000
    203      -9.0771      1.00000
    204      -9.0497      1.00000
    205      -8.9793      1.00000
    206      -8.9108      1.00000
    207      -8.8768      1.00000
    208      -8.8540      1.00000
    209      -8.7994      1.00000
    210      -8.7416      1.00000
    211      -8.6611      1.00000
    212      -8.6474      1.00000
    213      -8.5429      1.00000
    214      -8.5313      1.00000
    215      -8.5078      1.00000
    216      -8.4840      1.00000
    217      -8.3815      1.00000
    218      -8.3285      1.00000
    219      -8.3199      1.00000
    220      -8.2933      1.00000
    221      -8.2131      1.00000
    222      -8.2003      1.00000
    223      -8.0982      1.00000
    224      -7.9929      1.00000
    225      -7.9063      1.00000
    226      -7.8865      1.00000
    227      -7.7895      1.00000
    228      -7.5469      1.00000
    229      -7.4585      1.00000
    230      -7.4295      1.00000
    231      -7.3955      1.00000
    232      -7.1562      1.00000
    233      -7.1012      1.00000
    234      -7.0319      1.00000
    235      -7.0173      1.00000
    236      -6.9686      1.00000
    237      -6.9376      1.00000
    238      -6.9129      1.00000
    239      -6.8245      1.00000
    240      -6.7822      1.00000
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    256      -6.1481      1.00000
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    263      -5.9754      1.00000
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    291      -5.2653      1.00000
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    300      -5.0913      1.00000
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    304      -4.9425      1.00000
    305      -4.9339      1.00000
    306      -4.9077      1.00000
    307      -4.8819      1.00000
    308      -4.8610      1.00000
    309      -4.8469      1.00000
    310      -4.8065      1.00000
    311      -4.7990      1.00000
    312      -4.7196      1.00000
    313      -4.5789      1.00000
    314      -4.5143      1.00000
    315      -4.4763      1.00000
    316      -4.4589      1.00000
    317      -4.3909      1.00000
    318      -4.3360      1.00000
    319      -4.3055      1.00000
    320      -4.2291      1.00000
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    387       3.2839      0.00000
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    453       7.5713      0.00000
    454       7.6082      0.00000
    455       7.6235      0.00000
    456       7.6539      0.00000
    457       7.6719      0.00000
    458       7.7024      0.00000
    459       7.7392      0.00000
    460       7.7787      0.00000
    461       7.8127      0.00000
    462       7.8221      0.00000
    463       7.8613      0.00000
    464       7.8848      0.00000
    465       7.9021      0.00000
    466       7.9442      0.00000
    467       7.9568      0.00000
    468       7.9776      0.00000
    469       7.9855      0.00000
    470       8.0224      0.00000
    471       8.0490      0.00000
    472       8.0931      0.00000
    473       8.1047      0.00000
    474       8.1231      0.00000
    475       8.1389      0.00000
    476       8.1565      0.00000
    477       8.1927      0.00000
    478       8.2170      0.00000
    479       8.2526      0.00000
    480       8.2775      0.00000
    481       8.3065      0.00000
    482       8.3355      0.00000
    483       8.3859      0.00000
    484       8.4151      0.00000
    485       8.4718      0.00000
    486       8.4828      0.00000
    487       8.5051      0.00000
    488       8.5231      0.00000
    489       8.5468      0.00000
    490       8.5736      0.00000
    491       8.5918      0.00000
    492       8.6469      0.00000
    493       8.6898      0.00000
    494       8.6978      0.00000
    495       8.7745      0.00000
    496       8.7893      0.00000
    497       8.8156      0.00000
    498       8.8203      0.00000
    499       8.8916      0.00000
    500       8.9100      0.00000
    501       8.9200      0.00000
    502       8.9898      0.00000
    503       9.0167      0.00000
    504       9.0271      0.00000
    505       9.0835      0.00000
    506       9.0988      0.00000
    507       9.1384      0.00000
    508       9.1531      0.00000
    509       9.2064      0.00000
    510       9.2476      0.00000
    511       9.2602      0.00000
    512       9.2974      0.00000
    513       9.3079      0.00000
    514       9.3488      0.00000
    515       9.3651      0.00000
    516       9.4387      0.00000
    517       9.5033      0.00000
    518       9.5301      0.00000
    519       9.5645      0.00000
    520       9.6046      0.00000
 Fermi energy:         0.3074547310

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -141.0070      1.00000
      2    -140.9783      1.00000
      3    -139.5998      1.00000
      4    -139.5631      1.00000
      5    -137.6643      1.00000
      6    -137.5445      1.00000
      7    -136.9044      1.00000
      8    -136.9001      1.00000
      9    -113.6315      1.00000
     10    -107.0188      1.00000
     11    -106.9952      1.00000
     12    -106.6280      1.00000
     13    -106.4966      1.00000
     14    -106.1614      1.00000
     15    -106.1415      1.00000
     16    -106.0792      1.00000
     17    -106.0657      1.00000
     18    -106.0335      1.00000
     19    -106.0278      1.00000
     20    -106.0232      1.00000
     21    -106.0207      1.00000
     22    -105.2203      1.00000
     23    -105.2081      1.00000
     24     -95.2508      1.00000
     25     -95.2295      1.00000
     26     -95.2224      1.00000
     27     -95.2033      1.00000
     28     -95.2010      1.00000
     29     -95.1744      1.00000
     30     -93.8293      1.00000
     31     -93.8279      1.00000
     32     -93.7971      1.00000
     33     -93.7936      1.00000
     34     -93.7906      1.00000
     35     -93.7616      1.00000
     36     -91.9307      1.00000
     37     -91.8582      1.00000
     38     -91.8487      1.00000
     39     -91.8111      1.00000
     40     -91.7375      1.00000
     41     -91.7285      1.00000
     42     -91.1305      1.00000
     43     -91.1273      1.00000
     44     -91.1180      1.00000
     45     -91.1130      1.00000
     46     -91.1103      1.00000
     47     -91.1075      1.00000
     48     -69.5500      1.00000
     49     -69.5372      1.00000
     50     -69.5296      1.00000
     51     -66.7666      1.00000
     52     -66.7465      1.00000
     53     -66.7440      1.00000
     54     -66.7315      1.00000
     55     -66.7188      1.00000
     56     -66.7070      1.00000
     57     -66.4024      1.00000
     58     -66.3602      1.00000
     59     -66.3052      1.00000
     60     -66.2699      1.00000
     61     -66.2293      1.00000
     62     -66.1734      1.00000
     63     -65.9127      1.00000
     64     -65.9000      1.00000
     65     -65.8925      1.00000
     66     -65.8801      1.00000
     67     -65.8571      1.00000
     68     -65.8407      1.00000
     69     -65.8365      1.00000
     70     -65.8241      1.00000
     71     -65.8164      1.00000
     72     -65.8034      1.00000
     73     -65.8019      1.00000
     74     -65.7922      1.00000
     75     -65.7813      1.00000
     76     -65.7807      1.00000
     77     -65.7751      1.00000
     78     -65.7736      1.00000
     79     -65.7724      1.00000
     80     -65.7655      1.00000
     81     -65.7645      1.00000
     82     -65.7519      1.00000
     83     -65.7158      1.00000
     84     -65.7062      1.00000
     85     -65.7021      1.00000
     86     -65.6915      1.00000
     87     -64.9910      1.00000
     88     -64.9809      1.00000
     89     -64.9536      1.00000
     90     -64.9409      1.00000
     91     -64.9025      1.00000
     92     -64.8891      1.00000
     93     -26.1539      1.00000
     94     -25.8106      1.00000
     95     -25.1769      1.00000
     96     -25.0371      1.00000
     97     -24.8321      1.00000
     98     -24.7913      1.00000
     99     -24.7868      1.00000
    100     -24.7727      1.00000
    101     -24.4284      1.00000
    102     -24.4071      1.00000
    103     -24.3247      1.00000
    104     -24.2495      1.00000
    105     -24.2417      1.00000
    106     -24.2137      1.00000
    107     -24.1554      1.00000
    108     -23.8559      1.00000
    109     -23.7016      1.00000
    110     -23.3660      1.00000
    111     -23.1287      1.00000
    112     -23.0911      1.00000
    113     -23.0222      1.00000
    114     -22.9992      1.00000
    115     -22.9428      1.00000
    116     -22.9117      1.00000
    117     -22.8969      1.00000
    118     -22.8379      1.00000
    119     -22.4045      1.00000
    120     -22.4003      1.00000
    121     -22.2959      1.00000
    122     -22.2669      1.00000
    123     -22.2192      1.00000
    124     -22.2002      1.00000
    125     -22.1757      1.00000
    126     -22.1659      1.00000
    127     -22.1548      1.00000
    128     -22.1482      1.00000
    129     -22.1273      1.00000
    130     -22.0782      1.00000
    131     -22.0503      1.00000
    132     -22.0281      1.00000
    133     -21.9795      1.00000
    134     -21.9357      1.00000
    135     -21.9159      1.00000
    136     -21.7937      1.00000
    137     -21.7818      1.00000
    138     -21.7740      1.00000
    139     -21.7667      1.00000
    140     -21.7217      1.00000
    141     -21.6982      1.00000
    142     -21.6932      1.00000
    143     -21.6589      1.00000
    144     -21.6439      1.00000
    145     -21.6154      1.00000
    146     -21.6084      1.00000
    147     -21.6056      1.00000
    148     -21.5868      1.00000
    149     -21.4718      1.00000
    150     -21.4359      1.00000
    151     -20.5250      1.00000
    152     -20.4942      1.00000
    153     -20.4834      1.00000
    154     -20.4183      1.00000
    155     -19.9263      1.00000
    156     -19.8164      1.00000
    157     -19.6253      1.00000
    158     -19.5568      1.00000
    159     -19.3631      1.00000
    160     -19.3581      1.00000
    161     -19.2828      1.00000
    162     -19.2721      1.00000
    163     -19.1895      1.00000
    164     -19.1406      1.00000
    165     -14.7565      1.00000
    166     -13.8444      1.00000
    167     -13.5312      1.00000
    168     -13.1153      1.00000
    169     -12.9959      1.00000
    170     -12.7856      1.00000
    171     -12.5079      1.00000
    172     -12.4945      1.00000
    173     -12.0342      1.00000
    174     -11.9276      1.00000
    175     -11.9087      1.00000
    176     -11.7505      1.00000
    177     -11.6542      1.00000
    178     -11.6022      1.00000
    179     -11.4042      1.00000
    180     -11.3930      1.00000
    181     -11.0779      1.00000
    182     -10.8146      1.00000
    183     -10.4964      1.00000
    184     -10.4193      1.00000
    185     -10.3908      1.00000
    186     -10.2724      1.00000
    187     -10.2108      1.00000
    188     -10.0364      1.00000
    189      -9.9784      1.00000
    190      -9.9286      1.00000
    191      -9.7443      1.00000
    192      -9.7202      1.00000
    193      -9.6408      1.00000
    194      -9.6027      1.00000
    195      -9.5654      1.00000
    196      -9.5326      1.00000
    197      -9.4993      1.00000
    198      -9.4804      1.00000
    199      -9.3553      1.00000
    200      -9.3270      1.00000
    201      -9.2967      1.00000
    202      -9.2036      1.00000
    203      -9.0758      1.00000
    204      -9.0493      1.00000
    205      -8.9788      1.00000
    206      -8.9084      1.00000
    207      -8.8764      1.00000
    208      -8.8531      1.00000
    209      -8.7982      1.00000
    210      -8.7413      1.00000
    211      -8.6606      1.00000
    212      -8.6445      1.00000
    213      -8.5420      1.00000
    214      -8.5308      1.00000
    215      -8.5072      1.00000
    216      -8.4827      1.00000
    217      -8.3812      1.00000
    218      -8.3284      1.00000
    219      -8.3197      1.00000
    220      -8.2929      1.00000
    221      -8.2125      1.00000
    222      -8.1996      1.00000
    223      -8.0978      1.00000
    224      -7.9928      1.00000
    225      -7.9004      1.00000
    226      -7.8830      1.00000
    227      -7.7797      1.00000
    228      -7.5415      1.00000
    229      -7.4559      1.00000
    230      -7.4262      1.00000
    231      -7.3924      1.00000
    232      -7.1518      1.00000
    233      -7.0894      1.00000
    234      -7.0295      1.00000
    235      -7.0139      1.00000
    236      -6.9681      1.00000
    237      -6.9355      1.00000
    238      -6.9110      1.00000
    239      -6.8199      1.00000
    240      -6.7794      1.00000
    241      -6.7173      1.00000
    242      -6.6763      1.00000
    243      -6.6079      1.00000
    244      -6.5507      1.00000
    245      -6.5298      1.00000
    246      -6.4393      1.00000
    247      -6.4248      1.00000
    248      -6.3808      1.00000
    249      -6.3743      1.00000
    250      -6.3274      1.00000
    251      -6.2997      1.00000
    252      -6.2861      1.00000
    253      -6.2692      1.00000
    254      -6.2073      1.00000
    255      -6.1663      1.00000
    256      -6.1443      1.00000
    257      -6.1274      1.00000
    258      -6.0756      1.00000
    259      -6.0617      1.00000
    260      -6.0529      1.00000
    261      -5.9934      1.00000
    262      -5.9835      1.00000
    263      -5.9740      1.00000
    264      -5.9326      1.00000
    265      -5.9158      1.00000
    266      -5.8620      1.00000
    267      -5.8456      1.00000
    268      -5.8256      1.00000
    269      -5.7940      1.00000
    270      -5.7734      1.00000
    271      -5.7493      1.00000
    272      -5.7010      1.00000
    273      -5.6887      1.00000
    274      -5.6620      1.00000
    275      -5.6472      1.00000
    276      -5.6455      1.00000
    277      -5.6255      1.00000
    278      -5.6089      1.00000
    279      -5.5882      1.00000
    280      -5.5738      1.00000
    281      -5.5629      1.00000
    282      -5.5407      1.00000
    283      -5.4917      1.00000
    284      -5.4467      1.00000
    285      -5.4227      1.00000
    286      -5.4114      1.00000
    287      -5.3610      1.00000
    288      -5.3544      1.00000
    289      -5.3299      1.00000
    290      -5.2943      1.00000
    291      -5.2621      1.00000
    292      -5.2478      1.00000
    293      -5.2241      1.00000
    294      -5.1982      1.00000
    295      -5.1857      1.00000
    296      -5.1528      1.00000
    297      -5.1271      1.00000
    298      -5.1154      1.00000
    299      -5.1028      1.00000
    300      -5.0907      1.00000
    301      -5.0310      1.00000
    302      -5.0041      1.00000
    303      -4.9998      1.00000
    304      -4.9414      1.00000
    305      -4.9332      1.00000
    306      -4.9030      1.00000
    307      -4.8773      1.00000
    308      -4.8572      1.00000
    309      -4.8457      1.00000
    310      -4.8041      1.00000
    311      -4.7951      1.00000
    312      -4.7182      1.00000
    313      -4.5735      1.00000
    314      -4.5131      1.00000
    315      -4.4703      1.00000
    316      -4.4578      1.00000
    317      -4.3892      1.00000
    318      -4.3357      1.00000
    319      -4.3035      1.00000
    320      -4.2242      1.00000
    321      -4.1941      1.00000
    322      -4.1704      1.00000
    323      -4.1385      1.00000
    324      -4.1219      1.00000
    325      -4.1059      1.00000
    326      -4.0872      1.00000
    327      -4.0629      1.00000
    328      -3.9916      1.00000
    329      -3.9864      1.00000
    330      -3.9555      1.00000
    331      -3.9328      1.00000
    332      -3.9176      1.00000
    333      -3.8909      1.00000
    334      -3.8870      1.00000
    335      -3.8646      1.00000
    336      -3.8312      1.00000
    337      -3.7984      1.00000
    338      -3.7673      1.00000
    339      -3.7413      1.00000
    340      -3.7162      1.00000
    341      -3.6861      1.00000
    342      -3.6336      1.00000
    343      -3.6289      1.00000
    344      -3.5927      1.00000
    345      -3.5831      1.00000
    346      -3.5662      1.00000
    347      -3.5114      1.00000
    348      -3.4992      1.00000
    349      -3.4728      1.00000
    350      -3.4664      1.00000
    351      -3.4443      1.00000
    352      -3.4208      1.00000
    353      -3.3955      1.00000
    354      -3.3905      1.00000
    355      -3.3619      1.00000
    356      -3.3545      1.00000
    357      -3.3189      1.00000
    358      -3.3037      1.00000
    359      -3.2983      1.00000
    360      -3.2628      1.00000
    361      -3.2402      1.00000
    362      -3.2010      1.00000
    363      -3.1892      1.00000
    364      -3.1336      1.00000
    365      -2.9414      1.00000
    366      -2.9176      1.00000
    367      -2.8832      1.00000
    368      -2.8421      1.00000
    369      -2.8343      1.00000
    370      -2.7648      1.00000
    371      -2.5467      1.00000
    372      -2.4767      1.00000
    373      -2.2941      1.00000
    374      -2.2188      1.00000
    375      -2.0103      1.00000
    376      -1.9875      1.00000
    377      -1.9115      1.00000
    378      -1.8785      1.00000
    379      -1.8749      1.00000
    380      -1.8663      1.00000
    381      -0.1334      1.00000
    382      -0.1291      1.00000
    383      -0.1195      1.00000
    384      -0.0721      1.00000
    385      -0.0650      1.00000
    386       1.3740      0.00000
    387       3.3417      0.00000
    388       4.0546      0.00000
    389       4.1515      0.00000
    390       4.4624      0.00000
    391       4.5073      0.00000
    392       4.7263      0.00000
    393       4.9431      0.00000
    394       4.9784      0.00000
    395       5.0258      0.00000
    396       5.0729      0.00000
    397       5.1960      0.00000
    398       5.2836      0.00000
    399       5.3874      0.00000
    400       5.4534      0.00000
    401       5.4893      0.00000
    402       5.5552      0.00000
    403       5.6054      0.00000
    404       5.7387      0.00000
    405       5.7664      0.00000
    406       5.8170      0.00000
    407       5.8441      0.00000
    408       5.8493      0.00000
    409       5.9016      0.00000
    410       5.9679      0.00000
    411       6.0141      0.00000
    412       6.1430      0.00000
    413       6.1944      0.00000
    414       6.2256      0.00000
    415       6.3028      0.00000
    416       6.3325      0.00000
    417       6.3844      0.00000
    418       6.4143      0.00000
    419       6.4954      0.00000
    420       6.5747      0.00000
    421       6.5780      0.00000
    422       6.6471      0.00000
    423       6.7535      0.00000
    424       6.7904      0.00000
    425       6.8157      0.00000
    426       6.8226      0.00000
    427       6.8951      0.00000
    428       6.9036      0.00000
    429       6.9402      0.00000
    430       6.9708      0.00000
    431       6.9864      0.00000
    432       7.0177      0.00000
    433       7.0521      0.00000
    434       7.0927      0.00000
    435       7.1110      0.00000
    436       7.1519      0.00000
    437       7.1531      0.00000
    438       7.1768      0.00000
    439       7.2017      0.00000
    440       7.2170      0.00000
    441       7.2399      0.00000
    442       7.2988      0.00000
    443       7.3166      0.00000
    444       7.3402      0.00000
    445       7.3718      0.00000
    446       7.4163      0.00000
    447       7.4295      0.00000
    448       7.4628      0.00000
    449       7.4747      0.00000
    450       7.4784      0.00000
    451       7.5126      0.00000
    452       7.5316      0.00000
    453       7.5898      0.00000
    454       7.6149      0.00000
    455       7.6297      0.00000
    456       7.6583      0.00000
    457       7.6861      0.00000
    458       7.7080      0.00000
    459       7.7435      0.00000
    460       7.7855      0.00000
    461       7.8195      0.00000
    462       7.8304      0.00000
    463       7.8650      0.00000
    464       7.8895      0.00000
    465       7.9143      0.00000
    466       7.9511      0.00000
    467       7.9670      0.00000
    468       7.9835      0.00000
    469       8.0043      0.00000
    470       8.0279      0.00000
    471       8.0548      0.00000
    472       8.1005      0.00000
    473       8.1181      0.00000
    474       8.1284      0.00000
    475       8.1502      0.00000
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    477       8.2108      0.00000
    478       8.2366      0.00000
    479       8.2577      0.00000
    480       8.2842      0.00000
    481       8.3213      0.00000
    482       8.3452      0.00000
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    484       8.4291      0.00000
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    486       8.4876      0.00000
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    488       8.5297      0.00000
    489       8.5555      0.00000
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    492       8.6636      0.00000
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    494       8.7076      0.00000
    495       8.7806      0.00000
    496       8.8019      0.00000
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    508       9.1668      0.00000
    509       9.2221      0.00000
    510       9.2499      0.00000
    511       9.2827      0.00000
    512       9.2990      0.00000
    513       9.3157      0.00000
    514       9.3627      0.00000
    515       9.3835      0.00000
    516       9.4646      0.00000
    517       9.5117      0.00000
    518       9.5377      0.00000
    519       9.5683      0.00000
    520       9.6201      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.088  15.955 -16.274  -0.009  -0.023   0.029  -0.007  -0.021
 15.955   3.730  -6.565   0.000   0.007  -0.004  -0.000   0.007
-16.274  -6.565  15.457  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.944   0.006   0.020 -63.605   0.005
 -0.023   0.007  -0.010   0.006 -72.960  -0.027   0.005 -63.618
  0.029  -0.004   0.007   0.020  -0.027 -72.969   0.017  -0.023
 -0.007  -0.000  -0.002 -63.605   0.005   0.017 -55.516   0.004
 -0.021   0.007  -0.001   0.005 -63.618  -0.023   0.004 -55.526
  0.025  -0.004   0.005   0.017  -0.023 -63.626   0.014  -0.019
  0.003   0.004  -0.017   8.826   0.006   0.010   5.222   0.006
 -0.034  -0.006   0.044   0.006   8.813  -0.017   0.006   5.210
  0.014  -0.003   0.005   0.010  -0.017   8.814   0.008  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.005  -0.025  -0.004   0.000  -0.021  -0.004
 -0.002   0.002  -0.004   0.003  -0.028  -0.013   0.003  -0.024
 -0.029   0.007  -0.018   0.000   0.021  -0.025   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.024   0.009  -0.001   0.024
  0.025  -0.007   0.011   0.000  -0.015   0.022   0.000  -0.013
  0.012  -0.002   0.001  -0.002  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.026   0.003  -0.001  -0.024   0.004
 -0.005  -0.001   0.002  -0.001  -0.022  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.002   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.006  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.006  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.001   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.008  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.034  15.958 -16.312  -0.010  -0.015   0.026  -0.009  -0.013
 15.958   3.759  -6.467   0.001   0.004  -0.003   0.000   0.003
-16.312  -6.467  15.979  -0.004   0.007   0.002  -0.003   0.005
 -0.010   0.001  -0.004 -73.004   0.001   0.006 -63.661   0.001
 -0.015   0.004   0.007   0.001 -73.008  -0.003   0.001 -63.665
  0.026  -0.003   0.002   0.006  -0.003 -73.014   0.006  -0.004
 -0.009   0.000  -0.003 -63.661   0.001   0.006 -55.561   0.001
 -0.013   0.003   0.005   0.001 -63.665  -0.004   0.001 -55.565
  0.022  -0.002   0.003   0.006  -0.004 -63.670   0.006  -0.005
 -0.001   0.003  -0.005   8.708  -0.002  -0.012   5.133  -0.002
 -0.014  -0.003  -0.003  -0.002   8.717   0.021  -0.002   5.142
  0.008  -0.005   0.014  -0.012   0.021   8.715  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.003  -0.018  -0.006   0.001  -0.016  -0.005
  0.001  -0.001   0.003   0.003  -0.026  -0.012   0.002  -0.023
 -0.003  -0.011   0.016   0.001   0.020  -0.021   0.001   0.018
 -0.005  -0.002   0.003   0.004  -0.002   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.003  -0.010  -0.001
  0.000  -0.001  -0.000   0.014   0.003  -0.001   0.013   0.003
 -0.002   0.001   0.002  -0.002   0.019   0.008  -0.001   0.017
 -0.012   0.005   0.016  -0.001  -0.013   0.016  -0.001  -0.010
  0.001   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.001  -0.001
  0.004   0.001  -0.001   0.001  -0.003  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.003
  0.000   0.000  -0.000   0.004   0.016  -0.002   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.044   0.148  -0.007   0.047  -0.159   0.008  -0.001   0.004  -0.000  -0.035   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.044   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.042   0.009   0.003
 -0.001   0.148  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.021  -0.000   0.001  -0.000   0.003  -0.023   0.016   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.996   0.002   0.021  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.014   0.024
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.159   0.000   0.006  -0.024   0.021  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.017  -0.025
 -0.000   0.008  -0.000   0.002   0.021  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.026
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.035   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.042  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.016  -0.014  -0.010  -0.017   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.024  -0.003  -0.025  -0.026   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.011  -0.032   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.978  -0.001  -0.036   0.155  -0.036   0.039  -0.169   0.040  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.155  -0.000  -0.007   0.022  -0.003   0.007  -0.028   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.169   0.000   0.007  -0.028   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.040  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.013   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2875: real time      0.2882
    STRESS:  cpu time      2.8705: real time      2.8779
    FORCOR:  cpu time      0.4289: real time      0.4299
    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   982.73749   982.73749   982.73749
  Ewald   -1423.07582 -1059.62408 -3075.83286  -926.52143 -1212.57362 -1460.26472
  Hartree 21642.81980 22096.08790 20277.02441  -849.17859 -1064.66624 -1412.45321
  E(xc)   -4580.94878 -4580.36888 -4579.97920    -0.09744    -0.00624    -0.25783
  Local  -35587.50688-36413.61531-32576.21052  1775.04468  2278.69610  2871.90531
  n-local   434.55241   420.53663   416.32239    -1.20040    -1.07780     2.80439
  augment  3756.11528  3758.76969  3758.89719    -0.07244    -0.48788    -0.56370
  Kinetic 14775.45212 14795.69453 14797.05275     1.87888     0.23701    -1.26890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14562     0.21795     0.01164    -0.14673     0.12134    -0.09866
  in kB       0.10017     0.14992     0.00801    -0.10093     0.08347    -0.06787
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.25
      direct lattice vectors                 reciprocal lattice vectors
    13.594855785  0.044563659  0.085506387     0.073420523  0.041950954 -0.000127668
    -6.757708432 11.826615433 -0.130733522    -0.000281058  0.084402163  0.000697884
     0.093291738 -0.119264711 14.461458261    -0.000436655  0.000514963  0.069156383

  length of vectors
    13.595197721 13.621767400 14.462250947     0.084560464  0.084405517  0.069159679


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.105E+01 -.106E+01 0.574E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.899E+02 -.193E+03   -.737E+01 0.221E+00 -.241E+01
   -.320E+03 0.936E+02 -.244E+03   0.313E+03 -.935E+02 0.241E+03   0.763E+01 -.142E+00 0.255E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.231E+01 -.186E+01
   0.202E+03 0.218E+03 -.217E+02   -.201E+03 -.221E+03 0.196E+02   -.115E+01 0.253E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.695E+00 -.677E+00 -.337E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.706E+01 -.166E+01 0.543E+00
   0.422E+02 0.278E+03 0.237E+03   -.409E+02 -.279E+03 -.237E+03   -.135E+01 0.692E+00 0.272E+00
   -.281E+03 -.785E+02 0.115E+03   0.288E+03 0.759E+02 -.113E+03   -.686E+01 0.257E+01 -.132E+01
   -.208E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.173E+01 0.596E+01
   -.869E+02 0.196E+03 0.220E+03   0.840E+02 -.196E+03 -.212E+03   0.282E+01 0.326E+00 -.789E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.239E+01 -.966E+00 0.731E+01
   0.218E+03 0.900E+02 -.172E+03   -.221E+03 -.920E+02 0.178E+03   0.324E+01 0.203E+01 -.570E+01
   0.337E+02 0.233E+03 0.224E+03   -.372E+02 -.233E+03 -.224E+03   0.352E+01 -.934E+00 -.316E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.712E+01 0.522E+01 -.157E+01
   0.195E+02 0.359E+03 0.124E+03   -.113E+02 -.358E+03 -.127E+03   -.827E+01 -.319E+00 0.366E+01
   0.389E+02 -.296E+00 -.176E+03   -.357E+02 -.574E+01 0.182E+03   -.321E+01 0.605E+01 -.617E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.430E+00 0.172E+01 0.106E+02
   0.277E+03 -.862E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.174E+00 -.157E+01 -.105E+02
   0.203E+03 -.234E+02 0.102E+03   -.207E+03 0.300E+02 -.108E+03   0.365E+01 -.660E+01 0.638E+01
   -.205E+02 -.344E+03 -.133E+03   0.123E+02 0.344E+03 0.138E+03   0.824E+01 -.284E+00 -.434E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.676E+01 -.568E+01 0.191E+01
   -.607E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.340E+01 0.929E+00 0.643E+00
   0.142E+03 0.343E+02 -.531E+02   -.142E+03 -.305E+02 0.524E+02   -.747E+00 -.390E+01 0.749E+00
   0.900E+02 0.786E+02 -.658E+02   -.871E+02 -.835E+02 0.639E+02   -.298E+01 0.512E+01 0.196E+01
   -.622E+02 -.152E+03 -.137E+02   0.664E+02 0.152E+03 0.973E+01   -.433E+01 -.904E+00 0.407E+01
   0.986E+02 -.709E+02 0.108E+03   -.986E+02 0.715E+02 -.107E+03   0.678E-01 -.544E+00 -.175E+01
   0.906E+02 -.753E+02 0.603E+02   -.905E+02 0.743E+02 -.663E+02   -.669E-02 0.103E+01 0.630E+01
   -.467E+02 -.460E+01 -.815E+02   0.466E+02 0.584E+01 0.876E+02   0.195E+00 -.133E+01 -.633E+01
   -.118E+03 0.696E+02 -.812E+02   0.118E+03 -.702E+02 0.796E+02   0.706E-01 0.573E+00 0.165E+01
   -.539E+02 0.771E+02 -.141E+03   0.569E+02 -.736E+02 0.139E+03   -.310E+01 -.357E+01 0.234E+01
   0.113E+03 0.115E+03 0.122E+03   -.118E+03 -.116E+03 -.118E+03   0.450E+01 0.104E+01 -.371E+01
   -.908E+02 -.565E+02 0.110E+03   0.880E+02 0.615E+02 -.108E+03   0.294E+01 -.514E+01 -.211E+01
   -.182E+02 0.133E+03 0.965E+02   0.177E+02 -.130E+03 -.996E+02   0.474E+00 -.296E+01 0.331E+01
   -.138E+03 -.368E+02 0.484E+02   0.137E+03 0.330E+02 -.476E+02   0.740E+00 0.386E+01 -.819E+00
   0.595E+02 -.789E+02 0.120E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.370E+01 -.238E+01
   0.113E+02 -.143E+03 -.116E+03   -.107E+02 0.140E+03 0.120E+03   -.654E+00 0.309E+01 -.348E+01
   -.177E+03 0.256E+02 -.228E+03   0.192E+03 -.597E+02 0.235E+03   -.142E+02 0.342E+02 -.661E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.241E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.714E+02 -.138E+03 0.268E+03   0.964E+02 0.133E+03 -.283E+03   -.251E+02 0.572E+01 0.148E+02
   0.259E+03 0.411E+02 0.316E+03   -.265E+03 -.286E+02 -.338E+03   0.557E+01 -.126E+02 0.218E+02
   0.556E+01 -.964E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.141E+02
   0.297E+02 -.364E+02 -.159E+03   -.382E+02 0.390E+02 0.162E+03   0.854E+01 -.259E+01 -.328E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.682E+01
   0.195E+03 -.223E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.158E+01
   -.209E+03 -.918E+02 -.124E+03   0.215E+03 0.791E+02 0.146E+03   -.624E+01 0.127E+02 -.217E+02
   -.534E+02 -.901E+02 0.239E+03   0.713E+02 0.717E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.797E+02 0.650E+02 -.267E+03   -.985E+02 -.474E+02 0.290E+03   0.188E+02 -.176E+02 -.229E+02
   -.195E+02 0.127E+03 0.295E+03   -.683E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.455E+02 0.133E+03 -.230E+03   -.705E+02 -.127E+03 0.245E+03   0.251E+02 -.589E+01 -.156E+02
   -.559E+01 0.538E+02 0.142E+03   0.138E+02 -.572E+02 -.146E+03   -.821E+01 0.338E+01 0.454E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.917E+02 0.152E+03 0.220E+03   0.710E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.243E+02   0.137E+03 0.229E+03 -.118E+02   0.136E+02 -.191E+02 -.125E+02
   -.996E+02 -.921E+02 -.211E+03   0.985E+02 0.919E+02 0.225E+03   0.113E+01 0.222E+00 -.140E+02
   0.410E+03 -.701E+02 0.173E+03   -.439E+03 0.559E+02 -.175E+03   0.286E+02 0.142E+02 0.283E+01
   -.100E+03 0.317E+03 0.222E+02   0.123E+03 -.329E+03 -.863E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.337E+03 0.143E+03   0.324E+03 0.365E+03 -.139E+03   -.767E+01 -.289E+02 -.474E+01
   0.369E+03 0.840E+01 0.519E+02   -.397E+03 -.273E+02 -.400E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.119E+01
   0.472E+03 0.569E+02 -.127E+03   -.495E+03 -.616E+02 0.135E+03   0.235E+02 0.466E+01 -.783E+01
   -.234E+02 0.370E+03 -.167E+03   0.408E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.773E+02 -.328E+03 0.183E+02   -.998E+02 0.340E+03 -.326E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.291E+01 0.341E+02   0.368E+03 0.676E+01 -.420E+02   -.223E+02 -.388E+01 0.792E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.368E+02 -.127E+02 -.879E+00
   0.223E+02 -.363E+03 0.146E+03   -.402E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.694E+02 -.188E+03   0.445E+03 -.550E+02 0.191E+03   -.288E+02 -.144E+02 -.309E+01
   -.374E+03 0.192E+02 -.177E+02   0.401E+03 0.290E+00 0.656E+01   -.276E+02 -.195E+02 0.112E+02
   0.380E+03 0.298E+03 -.142E+01   -.387E+03 -.327E+03 -.351E+01   0.731E+01 0.291E+02 0.495E+01
   0.133E+03 0.203E+03 -.413E+02   -.120E+03 -.222E+03 0.286E+02   -.133E+02 0.192E+02 0.127E+02
   0.882E+02 0.124E+03 0.179E+03   -.867E+02 -.124E+03 -.192E+03   -.148E+01 0.325E+00 0.132E+02
   0.985E+02 -.324E+03 -.263E+03   -.784E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.889E+02 -.284E+03 -.391E+03   0.940E+02 0.296E+03 0.411E+03   -.512E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.150E+03 0.297E+03   0.266E+02 -.133E+02 -.200E+02
   0.246E+02 0.165E+03 0.365E+03   -.487E+02 -.171E+03 -.392E+03   0.242E+02 0.620E+01 0.266E+02
   0.168E+02 -.227E+03 0.411E+03   -.147E+02 0.224E+03 -.441E+03   -.213E+01 0.288E+01 0.301E+02
   0.658E+01 0.261E+03 -.303E+03   -.929E+01 -.258E+03 0.333E+03   0.273E+01 -.281E+01 -.298E+02
   -.112E+03 0.294E+03 0.223E+03   0.916E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.499E+02 -.414E+03   -.193E+03 0.592E+02 0.435E+03   0.552E+01 -.930E+01 -.205E+02
   -.173E+03 0.789E+02 0.368E+03   0.179E+03 -.884E+02 -.389E+03   -.657E+01 0.949E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.495E+02 0.219E+03 0.287E+03   -.243E+02 -.706E+01 -.254E+02
   0.776E+02 0.306E+03 0.374E+03   -.824E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.380E+02 0.303E+03   -.224E+03 0.625E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.314E+02 -.815E+02 -.324E+03   0.227E+02 0.601E+02 0.342E+03   0.868E+01 0.214E+02 -.175E+02
   0.134E+03 -.370E+00 0.261E+03   -.124E+03 0.207E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.958E+01 -.523E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.965E+02 0.118E+03 0.400E+03   0.116E+02 0.495E+01 -.212E+02
   -.244E+03 0.490E+02 -.275E+03   0.242E+03 -.734E+02 0.292E+03   0.264E+01 0.245E+02 -.174E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.828E+01
   0.162E+03 -.397E+03 0.630E+02   -.168E+03 0.418E+03 -.659E+02   0.623E+01 -.206E+02 0.282E+01
   0.142E+03 0.268E+03 -.198E+02   -.143E+03 -.283E+03 -.204E+01   0.127E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.135E+03   0.219E+03 0.139E+03 0.131E+03   -.981E+01 -.411E+01 0.479E+01
   0.160E+03 0.219E+03 -.787E+02   -.171E+03 -.222E+03 0.539E+02   0.109E+02 0.361E+01 0.248E+02
   0.326E+03 0.298E+03 0.695E+02   -.343E+03 -.310E+03 -.790E+02   0.174E+02 0.124E+02 0.953E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.876E+02   -.224E+02 -.155E+00 0.229E+02
   -.388E+03 -.407E+02 -.495E+02   0.410E+03 0.466E+02 0.258E+02   -.222E+02 -.593E+01 0.238E+02
   0.914E+02 -.259E+03 -.283E+02   -.977E+02 0.270E+03 0.541E+00   0.634E+01 -.112E+02 0.278E+02
   0.370E+03 0.345E+02 0.664E+02   -.393E+03 -.406E+02 -.428E+02   0.233E+02 0.609E+01 -.237E+02
   0.633E+02 0.233E+03 0.103E+03   -.595E+02 -.243E+03 -.754E+02   -.390E+01 0.105E+02 -.278E+02
   0.273E+03 0.314E+02 0.198E+03   -.284E+03 -.341E+02 -.193E+03   0.107E+02 0.266E+01 -.479E+01
   0.316E+03 -.346E+02 0.771E+02   -.338E+03 0.346E+02 -.536E+02   0.216E+02 -.103E-01 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.243E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.533E+02   0.177E+03 -.444E+03 0.564E+02   -.626E+01 0.201E+02 -.311E+01
   -.159E+03 -.211E+03 0.105E+03   0.170E+03 0.214E+03 -.807E+02   -.112E+02 -.293E+01 -.247E+02
   -.291E+03 -.317E+03 -.139E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.975E+01
   -.147E+03 -.270E+03 0.436E+02   0.149E+03 0.284E+03 -.219E+02   -.230E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.313E+01 0.389E+01 -.410E+01   0.625E-12 -.165E-11 -.679E-12   0.318E+01 -.434E+01 0.401E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77436      4.85903     10.20098        -0.012429      0.002793      0.017243
     -1.24348      2.61244     12.82707         0.026193     -0.007404     -0.012957
      8.15318      9.13035      1.53397        -0.029413     -0.002838      0.013234
      3.04457      7.86203      7.92252         0.006706      0.018547      0.010955
      3.87301      3.93768      6.42539         0.017074     -0.012578     -0.023110
     -1.21287     10.42296     11.24522        -0.007568      0.008159      0.003139
      4.92647      9.07379      1.39485         0.003151      0.001814      0.003279
      8.10719      1.33974      3.14470        -0.005262     -0.005234     -0.003982
      1.97931      2.67268     12.96134         0.003361      0.011948     -0.032059
     -3.62892     11.62045     13.00813        -0.007108     -0.000656      0.005422
      5.42487      8.93568     12.80377         0.001634      0.001332      0.009058
      1.48805      2.82519      1.56351         0.002565     -0.005014     -0.010015
     10.54762      0.13285      1.39677         0.005404     -0.008937      0.000068
     -1.46666      5.21312      7.96309        -0.017054     -0.004961     -0.006735
      9.63734      3.94012      3.26816        -0.003427      0.006597      0.003517
      5.07787      1.10284      3.28612        -0.008288      0.000329     -0.000750
      1.70589      5.12622     11.18219        -0.011131      0.013722      0.002122
      8.40682      1.14042      6.23755         0.005033      0.008923      0.001268
     -1.50383     10.66206      8.16111        -0.012095     -0.007752     -0.007815
      5.20229      6.62242      3.15601        -0.003304      0.000042     -0.002944
      1.81571     10.62351     11.08437         0.002390      0.001622      0.008523
     -2.73302      7.81611     11.10272        -0.002998     -0.004020     -0.007321
      8.39401      6.58140      6.40312         0.008441      0.003065     -0.002502
     -1.39119      5.06835     11.14948         0.043461      0.000337      0.004616
      5.31020      1.31094      6.51334         0.011057     -0.023140      0.020210
      5.32417      6.64600      6.39333         0.030977      0.008191     -0.084139
     -3.01369      7.90223      8.03612         0.017246      0.033898     -0.028580
      3.64746      3.87425      3.27808         0.051496      0.020975     -0.011588
      3.27186      7.88139     11.06994         0.020837     -0.025808      0.033522
      9.91864      3.89139      6.35189         0.014490     -0.028210      0.010983
     -4.05854     11.81407      1.69973         0.011827     -0.002946     -0.003990
      1.58262      5.16108      7.93468        -0.055729     -0.018955      0.076780
      1.59130     10.47461      7.86015        -0.036731      0.029667     -0.036184
     -5.07490      8.97540     12.96316        -0.061762      0.023321      0.010338
      8.31704      6.68944      3.21799        -0.034371     -0.010205     -0.016505
     10.95350     -0.06585     12.68961         0.007277     -0.008811      0.018651
     11.99053      2.78323      1.41312         0.000751     -0.017237     -0.008551
     11.92079      1.27721      1.54011        -0.002601     -0.002930      0.005262
     -1.34283      8.79708     11.08154        -0.000331      0.001939      0.001383
      0.02791      5.38262     11.60250         0.001086     -0.002823      0.006861
     -1.93254      6.85866      7.68362         0.007373     -0.017796     -0.018580
      2.14039      6.56177      7.52970         0.012304      0.005088     -0.006696
      6.77376      1.52462      6.83233         0.010852     -0.000809      0.008855
      5.17303     10.61442     12.31238         0.004551     -0.011631     -0.002616
      6.58514      9.14842      1.54400         0.017347      0.002767      0.004645
     -5.00582     10.48232     12.84056         0.000607      0.002408     -0.002760
      8.23867      2.96916      3.27534         0.000100      0.001312      0.001979
      4.78052      5.23929      6.79371        -0.006403     -0.010674      0.013681
      4.41680      2.67005      2.81251        -0.003888      0.002037      0.000361
      2.47577      9.05593     11.56302        -0.002278      0.009357      0.007199
      0.12417     10.27627      7.54679         0.000588      0.000668      0.003341
      8.84633      4.93947      6.71480        -0.004040      0.013888      0.007006
      0.32615      2.57870     12.78718        -0.018351      0.000833     -0.014453
      1.74090      1.15047      2.06881        -0.006027      0.007342      0.005162
      6.89415      6.37828      2.78275        -0.011329     -0.000439     -0.003432
     10.97656      3.52544      2.24116        -0.010162      0.009307     -0.000169
     -2.26689     10.90811     12.33591         0.000841     -0.000962      0.003558
     -1.86202      3.74367     11.81810         0.001426     -0.012373     -0.002680
     11.15977      4.11795      7.21497         0.011826     -0.002010      0.004904
      4.46132      7.69286      7.14631        -0.009168      0.005125      0.013039
      4.69386      0.17619      7.29200        -0.001252     -0.005740      0.003502
      4.71196      7.92542     11.52805        -0.002126     -0.003376      0.000732
      4.45133      7.89245      2.36398        -0.001380     -0.007586      0.016870
     -2.93181     11.78946      2.72103         0.003166      0.003222      0.006664
     -4.24026      7.68353      7.15011        -0.011994      0.000426     -0.009960
      2.45895      3.84337     11.96394         0.010841     -0.012131      0.002477
      2.21032      3.84905      2.81667        -0.018110     -0.001499     -0.006274
      3.06210     11.76138     11.54637        -0.007490      0.000599     -0.004734
      8.78424      8.01401      2.54680        -0.001869      0.014066     -0.010628
      2.20819     11.62535      7.10649         0.002572      0.003585     -0.003959
      2.44813      4.11320      7.19067         0.010509     -0.001947      0.008183
     -4.06976      8.23000     12.12968         0.009821     -0.004963     -0.012192
      9.18141      0.83561      2.07759         0.000040      0.001930     -0.000062
     -0.20715      3.22885      1.65417         0.006553      0.001347      0.000154
      0.27592     10.83733     11.70500         0.003598     -0.001337      0.000985
     -2.35278      6.15066     11.56513        -0.003846      0.007599      0.008119
      0.19115      5.05087      7.38463         0.010470      0.003830     -0.000458
      2.32454      9.16420      7.33167         0.007508     -0.009592      0.002841
      4.57274      2.62804      7.01637         0.000205      0.003042      0.000546
      7.11943      8.53019     12.73257         0.003037      0.005867      0.001059
      4.33736     10.46816      1.86509        -0.001761      0.002313      0.004374
      2.59896      1.28403     12.52088         0.005432     -0.002887     -0.008869
      9.27231      5.60524      2.79328        -0.000677     -0.008791     -0.007508
      6.71943      6.77007      6.92372         0.004236     -0.003623      0.005168
      6.62591      0.90484      2.67929         0.000354      0.004460     -0.007575
     -2.48002      9.28575      7.72785         0.007421      0.000942      0.002371
      2.60134      6.58774     11.44546        -0.008342      0.000787      0.016482
      4.35149      5.14209      2.88827        -0.000603      0.002301     -0.008258
     11.74736      1.24846     12.39800         0.012460      0.010992     -0.006449
     -4.87501     10.51149      1.96941        -0.006401     -0.009453      0.004175
      9.38576      2.51189      6.68063        -0.006166     -0.003393     -0.006756
     11.75520      3.04967     14.37801         0.004755     -0.004571     -0.007981
     -1.50918     11.08561      9.78998        -0.001838      0.000672     -0.002008
     -1.42989      4.81629      9.64793         0.005607      0.011763     -0.019347
      3.32200      7.94428      9.48747        -0.011174     -0.011582     -0.001857
      5.01297      1.19124      5.04395         0.004170      0.001484     -0.012503
      4.72379      8.61717     14.31374         0.002422      0.000518     -0.001840
     -3.50158     11.80225      0.30194        -0.007284      0.000753      0.004939
     10.32015      4.04721      4.89278        -0.001220      0.001502     -0.014906
      5.16120      6.85590      4.92284        -0.003604     -0.014054      0.018924
     -3.43924      7.72828      9.48613         0.005968     -0.008552      0.013634
      1.69356      4.94590      9.40941        -0.005973      0.021227     -0.029049
      3.57906      3.85950      4.86201         0.009545      0.009033      0.020157
     10.41821     -0.04713     14.09570         0.005750      0.006538      0.003551
     -4.82110      8.70536     -0.00840         0.002441      0.004904      0.009777
      8.40606      0.70894      4.61221        -0.008494     -0.003123      0.002331
      1.89288     10.56023      9.33043         0.003650     -0.001114      0.012856
      2.15952      3.15468      0.03895        -0.003804     -0.001893      0.010781
      8.38017      6.94921      4.71547        -0.004142     -0.004694      0.012474
 -----------------------------------------------------------------------------------
    total drift:                                0.041504     -0.453212     -0.090227


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65523553 eV

  energy  without entropy=    -1006.65523553  energy(sigma->0) =    -1006.65523553
 
 d Force =-0.2496254E-03[-0.585E-03, 0.855E-04]  d Energy =-0.4558785E-03 0.206E-03
 d Force = 0.2963280E+00[ 0.293E+00, 0.299E+00]  d Ewald  = 0.2635376E+00 0.328E-01


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


    POTLOK:  cpu time      2.3516: real time      2.3574


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


 stress matrix after NEB project (eV)
      0.14562     -0.14862     -0.09866
     -0.14673      0.21795      0.12518
     -0.09629      0.12134      0.01164
  FORCES: max atom, RMS     0.096748    0.023541
  FORCE total and by dimension    0.245776    0.084139
  Stress total and by dimension    0.402319    0.217954


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


    WAVPRE:  cpu time      0.0203: real time      0.0205
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0040: real time      0.0040

 real space projection operators:
  total allocation   :      46233.44 KBytes
  max/ min on nodes  :       1780.54       1028.56

    ORTHCH:  cpu time      0.1702: real time      0.1707
    POTLOK:  cpu time      2.4372: real time      2.4432
    EDDIAG:  cpu time      0.4957: real time      0.4970
     LOOP+:  cpu time     54.8555: real time     55.0009


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.8146: real time      2.8218
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8220: real time      2.8292

 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.4360434E-03  (-0.3640022E-02)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2992528 magnetization      -0.0693100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.14844176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08402886
  PAW double counting   =     84538.25710970   -91971.40765127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.49053688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65566797 eV

  energy without entropy =    -1006.65566797  energy(sigma->0) =    -1006.65566797


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




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


    TRIAL :  cpu time      3.0959: real time      3.1040
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0971: real time      3.1054

 eigenvalue-minimisations  :  3450
 total energy-change (2. order) :-0.1812715E-03  (-0.1812713E-03)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2992528 magnetization      -0.0693100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.14844176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08402886
  PAW double counting   =     84538.25710970   -91971.40765127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.49071815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65584924 eV

  energy without entropy =    -1006.65584924  energy(sigma->0) =    -1006.65584924


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




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


    TRIAL :  cpu time      2.6777: real time      2.6846
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6789: real time      2.6860

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.7708004E-05  (-0.7707990E-05)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2992528 magnetization      -0.0693100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.14844176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08402886
  PAW double counting   =     84538.25710970   -91971.40765127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.49072586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65585695 eV

  energy without entropy =    -1006.65585695  energy(sigma->0) =    -1006.65585695


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      2.0527: real time      2.0580
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0539: real time      2.0594

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.4938775E-06  (-0.4936805E-06)
 number of electron     771.0000197 magnetization       1.0000001
 augmentation part      164.2992528 magnetization      -0.0693100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.14844176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08402886
  PAW double counting   =     84538.25710970   -91971.40765127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.49072635
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65585745 eV

  energy without entropy =    -1006.65585745  energy(sigma->0) =    -1006.65585745


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8642: real time      1.8691
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1554: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      2.0207: real time      2.0264

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.2538873E-06  (-0.2533245E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.3006556 magnetization      -0.0692367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.14844176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.08402886
  PAW double counting   =     84538.25710970   -91971.40765127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.49072660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65585770 eV

  energy without entropy =    -1006.65585770  energy(sigma->0) =    -1006.65585770


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




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


    POTLOK:  cpu time      0.4654: real time      0.4665
    SETDIJ:  cpu time      1.7955: real time      1.7999
    TRIAL :  cpu time      1.8348: real time      1.8397
    CORREC:  cpu time      3.2172: real time      3.2253
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.4655: real time      7.4847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3678581E-03  (-0.1626832E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995976 magnetization      -0.0692605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.65321426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.10102728
  PAW double counting   =     84537.84015893   -91971.10651613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.88676904
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65548984 eV

  energy without entropy =    -1006.65548984  energy(sigma->0) =    -1006.65548984


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8981: real time      1.9028
    TRIAL :  cpu time      1.8641: real time      1.8693
    CORREC:  cpu time      3.2926: real time      3.3045
    CHARGE:  cpu time      0.1933: real time      0.1943
    --------------------------------------------
      LOOP:  cpu time      7.7112: real time      7.7356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2277269E-04  (-0.1066286E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2992115 magnetization      -0.0692035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.45276618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09324824
  PAW double counting   =     84537.58551075   -91970.75029429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.18103451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65551261 eV

  energy without entropy =    -1006.65551261  energy(sigma->0) =    -1006.65551261


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4814
    SETDIJ:  cpu time      1.8849: real time      1.8901
    TRIAL :  cpu time      1.8378: real time      1.8430
    CORREC:  cpu time      3.2228: real time      3.2310
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.5788: real time      7.5994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1055818E-03  (-0.1500419E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2992768 magnetization      -0.0692426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.37750076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09195975
  PAW double counting   =     84537.20726931   -91970.34186095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.28530892
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65561820 eV

  energy without entropy =    -1006.65561820  energy(sigma->0) =    -1006.65561820


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4640: real time      0.4651
    SETDIJ:  cpu time      1.8557: real time      1.8602
    TRIAL :  cpu time      1.8939: real time      1.8990
    CORREC:  cpu time      3.2564: real time      3.2647
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.6284: real time      7.6479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1505519E-04  (-0.8721040E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2992814 magnetization      -0.0692835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.36961353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09190061
  PAW double counting   =     84537.20902766   -91970.35654825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.28022311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65563325 eV

  energy without entropy =    -1006.65563325  energy(sigma->0) =    -1006.65563325


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.9136: real time      1.9183
    TRIAL :  cpu time      1.8429: real time      1.8477
    CORREC:  cpu time      3.2379: real time      3.2463
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6218: real time      7.6415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070059E-04  (-0.1026985E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2996784 magnetization      -0.0693027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.33601826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09073043
  PAW double counting   =     84537.24598208   -91970.40348632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.30267526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65564395 eV

  energy without entropy =    -1006.65564395  energy(sigma->0) =    -1006.65564395


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.5205: real time      0.5218
    SETDIJ:  cpu time      1.9026: real time      1.9072
    TRIAL :  cpu time      1.8656: real time      1.8705
    CORREC:  cpu time      3.3280: real time      3.3366
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7696: real time      7.7899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1220322E-04  (-0.4561427E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2997611 magnetization      -0.0692796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.36239328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09196968
  PAW double counting   =     84537.40946495   -91970.61822310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.22629778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65565615 eV

  energy without entropy =    -1006.65565615  energy(sigma->0) =    -1006.65565615


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4702: real time      0.4714
    SETDIJ:  cpu time      1.8741: real time      1.8787
    TRIAL :  cpu time      1.8421: real time      1.8471
    CORREC:  cpu time      3.2440: real time      3.2540
    EDDIAG:  cpu time      0.4905: real time      0.4917
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      8.0718: real time      8.0947

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5100781E-05  (-0.6160686E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995321 magnetization      -0.0692300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73609940
  Ewald energy   TEWEN  =     -5557.96311763
  -Hartree energ DENC   =    -64016.36706605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09218855
  PAW double counting   =     84537.47540605   -91970.69532156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.21069161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65566126 eV

  energy without entropy =    -1006.65566126  energy(sigma->0) =    -1006.65566126


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


  average scaling for gradient   0.5492


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2878       2 -53.6508       3 -53.6181       4 -55.0390       5 -55.0159
       6 -50.9664       7 -51.6176       8 -50.9702       9 -51.7317      10-104.4013
      11-105.3230      12-105.3308      13-104.3897      14-106.1905      15-105.1909
      16-105.2123      17-105.8147      18-105.2436      19-105.2608      20-105.6853
      21-105.1963      22-105.1970      23-106.1650      24 -85.3680      25 -85.4047
      26 -86.4964      27 -84.9142      28 -85.4663      29 -85.5355      30 -84.9231
      31 -84.9574      32 -86.5299      33 -85.4223      34 -84.9204      35 -85.3328
      36 -84.9298      37 -84.9135      38-124.8071      39-123.2532      40-125.5206
      41-125.3739      42-127.4355      43-125.4098      44-125.0523      45-124.8978
      46-124.8229      47-123.2366      48-127.3890      49-125.3926      50-125.4117
      51-125.4290      52-125.3754      53-124.9539      54-125.0838      55-125.4881
      56-125.1033      57-123.0065      58-126.1873      59-125.3176      60-127.2982
      61-125.3385      62-125.4202      63-123.6562      64-125.0192      65-125.3096
      66-123.8755      67-125.3420      68-124.9832      69-126.1773      70-125.3521
      71-127.3049      72-125.1078      73-122.9691      74-125.1005      75-123.1457
      76-125.2797      77-126.2717      78-126.7285      79-126.7144      80-125.1276
      81-123.2563      82-123.3200      83-125.2458      84-126.2667      85-123.1701
      86-125.1001      87-125.6889      88-125.5757      89-126.0076      90-126.0125
      91-125.1060      92-125.9226      93-123.1879      94-125.6617      95-126.9521
      96-125.4634      97-123.5528      98-124.8898      99-125.0205     100-126.2794
     101-125.0024     102-126.3531     103-126.9055     104-124.8417     105-125.9211
     106-123.1792     107-125.4924     108-123.6180     109-125.6339
 
 
 
 E-fermi :   0.2994     XC(G=0):  -6.6127     alpha+bet : -6.0376

 Fermi energy:         0.2993943610

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9911      1.00000
      2    -140.9664      1.00000
      3    -139.5972      1.00000
      4    -139.5614      1.00000
      5    -137.6680      1.00000
      6    -137.5520      1.00000
      7    -136.9048      1.00000
      8    -136.8983      1.00000
      9    -113.5232      1.00000
     10    -107.0159      1.00000
     11    -106.9897      1.00000
     12    -106.6391      1.00000
     13    -106.5093      1.00000
     14    -106.1552      1.00000
     15    -106.1473      1.00000
     16    -106.0847      1.00000
     17    -106.0688      1.00000
     18    -106.0338      1.00000
     19    -106.0178      1.00000
     20    -106.0165      1.00000
     21    -106.0163      1.00000
     22    -105.2219      1.00000
     23    -105.2106      1.00000
     24     -95.2348      1.00000
     25     -95.2135      1.00000
     26     -95.2096      1.00000
     27     -95.1900      1.00000
     28     -95.1853      1.00000
     29     -95.1617      1.00000
     30     -93.8265      1.00000
     31     -93.8250      1.00000
     32     -93.7943      1.00000
     33     -93.7917      1.00000
     34     -93.7887      1.00000
     35     -93.7598      1.00000
     36     -91.9343      1.00000
     37     -91.8622      1.00000
     38     -91.8524      1.00000
     39     -91.8188      1.00000
     40     -91.7452      1.00000
     41     -91.7361      1.00000
     42     -91.1309      1.00000
     43     -91.1256      1.00000
     44     -91.1185      1.00000
     45     -91.1112      1.00000
     46     -91.1107      1.00000
     47     -91.1058      1.00000
     48     -69.4917      1.00000
     49     -69.4427      1.00000
     50     -69.4308      1.00000
     51     -66.7637      1.00000
     52     -66.7411      1.00000
     53     -66.7407      1.00000
     54     -66.7286      1.00000
     55     -66.7131      1.00000
     56     -66.7013      1.00000
     57     -66.4137      1.00000
     58     -66.3716      1.00000
     59     -66.3165      1.00000
     60     -66.2829      1.00000
     61     -66.2422      1.00000
     62     -66.1864      1.00000
     63     -65.9063      1.00000
     64     -65.8984      1.00000
     65     -65.8936      1.00000
     66     -65.8859      1.00000
     67     -65.8509      1.00000
     68     -65.8463      1.00000
     69     -65.8424      1.00000
     70     -65.8273      1.00000
     71     -65.8221      1.00000
     72     -65.8066      1.00000
     73     -65.8022      1.00000
     74     -65.7851      1.00000
     75     -65.7810      1.00000
     76     -65.7710      1.00000
     77     -65.7700      1.00000
     78     -65.7692      1.00000
     79     -65.7653      1.00000
     80     -65.7649      1.00000
     81     -65.7611      1.00000
     82     -65.7551      1.00000
     83     -65.7057      1.00000
     84     -65.7024      1.00000
     85     -65.7018      1.00000
     86     -65.6845      1.00000
     87     -64.9927      1.00000
     88     -64.9834      1.00000
     89     -64.9553      1.00000
     90     -64.9435      1.00000
     91     -64.9041      1.00000
     92     -64.8917      1.00000
     93     -26.1504      1.00000
     94     -25.8091      1.00000
     95     -25.1764      1.00000
     96     -25.0374      1.00000
     97     -24.8318      1.00000
     98     -24.7912      1.00000
     99     -24.7863      1.00000
    100     -24.7729      1.00000
    101     -24.4282      1.00000
    102     -24.4063      1.00000
    103     -24.3205      1.00000
    104     -24.2487      1.00000
    105     -24.2403      1.00000
    106     -24.2128      1.00000
    107     -24.1538      1.00000
    108     -23.8498      1.00000
    109     -23.7085      1.00000
    110     -23.3706      1.00000
    111     -23.1331      1.00000
    112     -23.0921      1.00000
    113     -23.0369      1.00000
    114     -23.0080      1.00000
    115     -22.9430      1.00000
    116     -22.9123      1.00000
    117     -22.8970      1.00000
    118     -22.8376      1.00000
    119     -22.4079      1.00000
    120     -22.4014      1.00000
    121     -22.3061      1.00000
    122     -22.2691      1.00000
    123     -22.2235      1.00000
    124     -22.2011      1.00000
    125     -22.1752      1.00000
    126     -22.1664      1.00000
    127     -22.1583      1.00000
    128     -22.1515      1.00000
    129     -22.1290      1.00000
    130     -22.0772      1.00000
    131     -22.0509      1.00000
    132     -22.0282      1.00000
    133     -21.9789      1.00000
    134     -21.9399      1.00000
    135     -21.9141      1.00000
    136     -21.7937      1.00000
    137     -21.7808      1.00000
    138     -21.7747      1.00000
    139     -21.7673      1.00000
    140     -21.7217      1.00000
    141     -21.6992      1.00000
    142     -21.6965      1.00000
    143     -21.6611      1.00000
    144     -21.6442      1.00000
    145     -21.6126      1.00000
    146     -21.6082      1.00000
    147     -21.6041      1.00000
    148     -21.5866      1.00000
    149     -21.4737      1.00000
    150     -21.4381      1.00000
    151     -20.5360      1.00000
    152     -20.4950      1.00000
    153     -20.4842      1.00000
    154     -20.4239      1.00000
    155     -19.9373      1.00000
    156     -19.8223      1.00000
    157     -19.6263      1.00000
    158     -19.5605      1.00000
    159     -19.3637      1.00000
    160     -19.3556      1.00000
    161     -19.2827      1.00000
    162     -19.2731      1.00000
    163     -19.1880      1.00000
    164     -19.1409      1.00000
    165     -14.7512      1.00000
    166     -13.8400      1.00000
    167     -13.5277      1.00000
    168     -13.1153      1.00000
    169     -12.9959      1.00000
    170     -12.7859      1.00000
    171     -12.5069      1.00000
    172     -12.4941      1.00000
    173     -12.0344      1.00000
    174     -11.9267      1.00000
    175     -11.9081      1.00000
    176     -11.7490      1.00000
    177     -11.6538      1.00000
    178     -11.6022      1.00000
    179     -11.3986      1.00000
    180     -11.3933      1.00000
    181     -11.0845      1.00000
    182     -10.8193      1.00000
    183     -10.4955      1.00000
    184     -10.4219      1.00000
    185     -10.3923      1.00000
    186     -10.2733      1.00000
    187     -10.2126      1.00000
    188     -10.0393      1.00000
    189      -9.9771      1.00000
    190      -9.9301      1.00000
    191      -9.7468      1.00000
    192      -9.7217      1.00000
    193      -9.6413      1.00000
    194      -9.6042      1.00000
    195      -9.5662      1.00000
    196      -9.5336      1.00000
    197      -9.5014      1.00000
    198      -9.4813      1.00000
    199      -9.3562      1.00000
    200      -9.3284      1.00000
    201      -9.2982      1.00000
    202      -9.2045      1.00000
    203      -9.0772      1.00000
    204      -9.0504      1.00000
    205      -8.9784      1.00000
    206      -8.9112      1.00000
    207      -8.8759      1.00000
    208      -8.8547      1.00000
    209      -8.7994      1.00000
    210      -8.7416      1.00000
    211      -8.6611      1.00000
    212      -8.6434      1.00000
    213      -8.5405      1.00000
    214      -8.5309      1.00000
    215      -8.5072      1.00000
    216      -8.4825      1.00000
    217      -8.3805      1.00000
    218      -8.3284      1.00000
    219      -8.3196      1.00000
    220      -8.2931      1.00000
    221      -8.2130      1.00000
    222      -8.1996      1.00000
    223      -8.0977      1.00000
    224      -7.9926      1.00000
    225      -7.9044      1.00000
    226      -7.8856      1.00000
    227      -7.7889      1.00000
    228      -7.5489      1.00000
    229      -7.4591      1.00000
    230      -7.4284      1.00000
    231      -7.3930      1.00000
    232      -7.1529      1.00000
    233      -7.1008      1.00000
    234      -7.0334      1.00000
    235      -7.0121      1.00000
    236      -6.9699      1.00000
    237      -6.9366      1.00000
    238      -6.9112      1.00000
    239      -6.8196      1.00000
    240      -6.7730      1.00000
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    242      -6.6791      1.00000
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    244      -6.5544      1.00000
    245      -6.5328      1.00000
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    250      -6.3281      1.00000
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    254      -6.2075      1.00000
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    256      -6.1475      1.00000
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    258      -6.0782      1.00000
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    260      -6.0549      1.00000
    261      -5.9940      1.00000
    262      -5.9854      1.00000
    263      -5.9751      1.00000
    264      -5.9343      1.00000
    265      -5.9168      1.00000
    266      -5.8622      1.00000
    267      -5.8459      1.00000
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    280      -5.5759      1.00000
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    292      -5.2481      1.00000
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    300      -5.0912      1.00000
    301      -5.0330      1.00000
    302      -5.0054      1.00000
    303      -4.9999      1.00000
    304      -4.9431      1.00000
    305      -4.9341      1.00000
    306      -4.9076      1.00000
    307      -4.8824      1.00000
    308      -4.8605      1.00000
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    310      -4.8067      1.00000
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    312      -4.7176      1.00000
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    315      -4.4760      1.00000
    316      -4.4598      1.00000
    317      -4.3922      1.00000
    318      -4.3393      1.00000
    319      -4.3076      1.00000
    320      -4.2310      1.00000
    321      -4.1984      1.00000
    322      -4.1731      1.00000
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    324      -4.1216      1.00000
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    365      -2.9426      1.00000
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    375      -2.0088      1.00000
    376      -1.9881      1.00000
    377      -1.9105      1.00000
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    380      -1.8670      1.00000
    381      -0.2863      1.00000
    382      -0.2738      1.00000
    383      -0.2615      1.00000
    384      -0.2275      1.00000
    385      -0.2217      1.00000
    386      -0.0542      1.00000
    387       3.2856      0.00000
    388       3.9403      0.00000
    389       3.9771      0.00000
    390       4.1690      0.00000
    391       4.3498      0.00000
    392       4.6568      0.00000
    393       4.7295      0.00000
    394       4.8768      0.00000
    395       4.9188      0.00000
    396       4.9946      0.00000
    397       5.0117      0.00000
    398       5.1088      0.00000
    399       5.3832      0.00000
    400       5.4352      0.00000
    401       5.4877      0.00000
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    411       5.9592      0.00000
    412       6.0149      0.00000
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    414       6.1888      0.00000
    415       6.2639      0.00000
    416       6.3220      0.00000
    417       6.3554      0.00000
    418       6.4096      0.00000
    419       6.4220      0.00000
    420       6.5523      0.00000
    421       6.5622      0.00000
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    520       9.5943      0.00000
 Fermi energy:         0.2993943610

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9914      1.00000
      2    -140.9658      1.00000
      3    -139.5971      1.00000
      4    -139.5614      1.00000
      5    -137.6677      1.00000
      6    -137.5521      1.00000
      7    -136.9048      1.00000
      8    -136.8984      1.00000
      9    -113.6040      1.00000
     10    -107.0159      1.00000
     11    -106.9897      1.00000
     12    -106.6391      1.00000
     13    -106.5093      1.00000
     14    -106.1552      1.00000
     15    -106.1472      1.00000
     16    -106.0847      1.00000
     17    -106.0688      1.00000
     18    -106.0338      1.00000
     19    -106.0178      1.00000
     20    -106.0165      1.00000
     21    -106.0163      1.00000
     22    -105.2219      1.00000
     23    -105.2106      1.00000
     24     -95.2349      1.00000
     25     -95.2136      1.00000
     26     -95.2096      1.00000
     27     -95.1905      1.00000
     28     -95.1851      1.00000
     29     -95.1617      1.00000
     30     -93.8264      1.00000
     31     -93.8250      1.00000
     32     -93.7943      1.00000
     33     -93.7917      1.00000
     34     -93.7887      1.00000
     35     -93.7598      1.00000
     36     -91.9341      1.00000
     37     -91.8616      1.00000
     38     -91.8521      1.00000
     39     -91.8188      1.00000
     40     -91.7451      1.00000
     41     -91.7361      1.00000
     42     -91.1309      1.00000
     43     -91.1256      1.00000
     44     -91.1184      1.00000
     45     -91.1112      1.00000
     46     -91.1107      1.00000
     47     -91.1058      1.00000
     48     -69.5241      1.00000
     49     -69.5106      1.00000
     50     -69.5033      1.00000
     51     -66.7637      1.00000
     52     -66.7411      1.00000
     53     -66.7408      1.00000
     54     -66.7286      1.00000
     55     -66.7131      1.00000
     56     -66.7014      1.00000
     57     -66.4138      1.00000
     58     -66.3715      1.00000
     59     -66.3166      1.00000
     60     -66.2829      1.00000
     61     -66.2422      1.00000
     62     -66.1864      1.00000
     63     -65.9063      1.00000
     64     -65.8982      1.00000
     65     -65.8936      1.00000
     66     -65.8858      1.00000
     67     -65.8508      1.00000
     68     -65.8463      1.00000
     69     -65.8423      1.00000
     70     -65.8273      1.00000
     71     -65.8221      1.00000
     72     -65.8066      1.00000
     73     -65.8022      1.00000
     74     -65.7851      1.00000
     75     -65.7809      1.00000
     76     -65.7710      1.00000
     77     -65.7700      1.00000
     78     -65.7692      1.00000
     79     -65.7653      1.00000
     80     -65.7649      1.00000
     81     -65.7611      1.00000
     82     -65.7551      1.00000
     83     -65.7057      1.00000
     84     -65.7024      1.00000
     85     -65.7018      1.00000
     86     -65.6845      1.00000
     87     -64.9927      1.00000
     88     -64.9834      1.00000
     89     -64.9553      1.00000
     90     -64.9435      1.00000
     91     -64.9041      1.00000
     92     -64.8917      1.00000
     93     -26.1466      1.00000
     94     -25.8050      1.00000
     95     -25.1729      1.00000
     96     -25.0348      1.00000
     97     -24.8294      1.00000
     98     -24.7901      1.00000
     99     -24.7860      1.00000
    100     -24.7726      1.00000
    101     -24.4281      1.00000
    102     -24.4062      1.00000
    103     -24.3166      1.00000
    104     -24.2485      1.00000
    105     -24.2402      1.00000
    106     -24.2127      1.00000
    107     -24.1538      1.00000
    108     -23.8442      1.00000
    109     -23.7035      1.00000
    110     -23.3652      1.00000
    111     -23.1261      1.00000
    112     -23.0901      1.00000
    113     -23.0279      1.00000
    114     -23.0062      1.00000
    115     -22.9427      1.00000
    116     -22.9120      1.00000
    117     -22.8948      1.00000
    118     -22.8358      1.00000
    119     -22.4055      1.00000
    120     -22.4009      1.00000
    121     -22.2977      1.00000
    122     -22.2685      1.00000
    123     -22.2207      1.00000
    124     -22.2009      1.00000
    125     -22.1743      1.00000
    126     -22.1658      1.00000
    127     -22.1579      1.00000
    128     -22.1495      1.00000
    129     -22.1289      1.00000
    130     -22.0766      1.00000
    131     -22.0505      1.00000
    132     -22.0267      1.00000
    133     -21.9785      1.00000
    134     -21.9398      1.00000
    135     -21.9140      1.00000
    136     -21.7937      1.00000
    137     -21.7808      1.00000
    138     -21.7736      1.00000
    139     -21.7669      1.00000
    140     -21.7210      1.00000
    141     -21.6992      1.00000
    142     -21.6965      1.00000
    143     -21.6610      1.00000
    144     -21.6441      1.00000
    145     -21.6125      1.00000
    146     -21.6082      1.00000
    147     -21.6041      1.00000
    148     -21.5864      1.00000
    149     -21.4737      1.00000
    150     -21.4380      1.00000
    151     -20.5273      1.00000
    152     -20.4936      1.00000
    153     -20.4842      1.00000
    154     -20.4239      1.00000
    155     -19.9280      1.00000
    156     -19.8222      1.00000
    157     -19.6256      1.00000
    158     -19.5605      1.00000
    159     -19.3637      1.00000
    160     -19.3556      1.00000
    161     -19.2826      1.00000
    162     -19.2731      1.00000
    163     -19.1880      1.00000
    164     -19.1409      1.00000
    165     -14.7486      1.00000
    166     -13.8376      1.00000
    167     -13.5243      1.00000
    168     -13.1151      1.00000
    169     -12.9957      1.00000
    170     -12.7827      1.00000
    171     -12.5047      1.00000
    172     -12.4927      1.00000
    173     -12.0342      1.00000
    174     -11.9261      1.00000
    175     -11.9074      1.00000
    176     -11.7477      1.00000
    177     -11.6536      1.00000
    178     -11.6021      1.00000
    179     -11.3956      1.00000
    180     -11.3928      1.00000
    181     -11.0799      1.00000
    182     -10.8162      1.00000
    183     -10.4947      1.00000
    184     -10.4191      1.00000
    185     -10.3905      1.00000
    186     -10.2718      1.00000
    187     -10.2114      1.00000
    188     -10.0360      1.00000
    189      -9.9755      1.00000
    190      -9.9285      1.00000
    191      -9.7454      1.00000
    192      -9.7213      1.00000
    193      -9.6405      1.00000
    194      -9.6031      1.00000
    195      -9.5651      1.00000
    196      -9.5325      1.00000
    197      -9.5003      1.00000
    198      -9.4805      1.00000
    199      -9.3558      1.00000
    200      -9.3277      1.00000
    201      -9.2971      1.00000
    202      -9.2035      1.00000
    203      -9.0759      1.00000
    204      -9.0499      1.00000
    205      -8.9779      1.00000
    206      -8.9089      1.00000
    207      -8.8756      1.00000
    208      -8.8538      1.00000
    209      -8.7982      1.00000
    210      -8.7413      1.00000
    211      -8.6606      1.00000
    212      -8.6406      1.00000
    213      -8.5396      1.00000
    214      -8.5304      1.00000
    215      -8.5066      1.00000
    216      -8.4812      1.00000
    217      -8.3802      1.00000
    218      -8.3283      1.00000
    219      -8.3193      1.00000
    220      -8.2926      1.00000
    221      -8.2123      1.00000
    222      -8.1989      1.00000
    223      -8.0972      1.00000
    224      -7.9925      1.00000
    225      -7.8991      1.00000
    226      -7.8814      1.00000
    227      -7.7793      1.00000
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    236      -6.9693      1.00000
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    240      -6.7702      1.00000
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    250      -6.3276      1.00000
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    256      -6.1437      1.00000
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    258      -6.0758      1.00000
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    261      -5.9929      1.00000
    262      -5.9821      1.00000
    263      -5.9733      1.00000
    264      -5.9305      1.00000
    265      -5.9154      1.00000
    266      -5.8606      1.00000
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    475       8.1499      0.00000
    476       8.1645      0.00000
    477       8.2109      0.00000
    478       8.2362      0.00000
    479       8.2586      0.00000
    480       8.2835      0.00000
    481       8.3210      0.00000
    482       8.3456      0.00000
    483       8.3902      0.00000
    484       8.4286      0.00000
    485       8.4794      0.00000
    486       8.4870      0.00000
    487       8.5128      0.00000
    488       8.5289      0.00000
    489       8.5553      0.00000
    490       8.5792      0.00000
    491       8.6027      0.00000
    492       8.6636      0.00000
    493       8.6925      0.00000
    494       8.7064      0.00000
    495       8.7795      0.00000
    496       8.8025      0.00000
    497       8.8203      0.00000
    498       8.8383      0.00000
    499       8.9043      0.00000
    500       8.9192      0.00000
    501       8.9424      0.00000
    502       9.0076      0.00000
    503       9.0268      0.00000
    504       9.0326      0.00000
    505       9.0944      0.00000
    506       9.1066      0.00000
    507       9.1582      0.00000
    508       9.1664      0.00000
    509       9.2193      0.00000
    510       9.2483      0.00000
    511       9.2809      0.00000
    512       9.2943      0.00000
    513       9.3138      0.00000
    514       9.3581      0.00000
    515       9.3822      0.00000
    516       9.4544      0.00000
    517       9.5042      0.00000
    518       9.5341      0.00000
    519       9.5585      0.00000
    520       9.6122      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.081  15.950 -16.269  -0.009  -0.020   0.029  -0.008  -0.019
 15.950   3.730  -6.566   0.000   0.006  -0.004  -0.000   0.007
-16.269  -6.566  15.462  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.922   0.006   0.020 -63.586   0.005
 -0.020   0.006  -0.010   0.006 -72.937  -0.027   0.005 -63.599
  0.029  -0.004   0.007   0.020  -0.027 -72.947   0.017  -0.023
 -0.008  -0.000  -0.002 -63.586   0.005   0.017 -55.500   0.004
 -0.019   0.007  -0.001   0.005 -63.599  -0.023   0.004 -55.510
  0.025  -0.004   0.005   0.017  -0.023 -63.607   0.014  -0.019
  0.002   0.004  -0.017   8.838   0.006   0.010   5.232   0.006
 -0.033  -0.006   0.044   0.006   8.825  -0.017   0.006   5.220
  0.014  -0.003   0.005   0.010  -0.017   8.827   0.008  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.005  -0.023  -0.004   0.000  -0.019  -0.004
 -0.002   0.002  -0.004   0.003  -0.026  -0.013   0.003  -0.022
 -0.029   0.007  -0.018   0.000   0.021  -0.023   0.000   0.018
 -0.013   0.002  -0.004   0.005   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.023   0.002   0.000   0.022   0.001
  0.003  -0.001   0.001  -0.002   0.022   0.009  -0.001   0.022
  0.025  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.002  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.025   0.003  -0.001  -0.023   0.003
 -0.005  -0.001   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.006  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.006  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.002   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.008  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.027  15.953 -16.307  -0.011  -0.013   0.026  -0.009  -0.011
 15.953   3.760  -6.468   0.001   0.004  -0.003   0.000   0.003
-16.307  -6.468  15.983  -0.004   0.008   0.002  -0.004   0.006
 -0.011   0.001  -0.004 -72.982   0.001   0.006 -63.642   0.001
 -0.013   0.004   0.008   0.001 -72.985  -0.003   0.001 -63.646
  0.026  -0.003   0.002   0.006  -0.003 -72.992   0.006  -0.004
 -0.009   0.000  -0.004 -63.642   0.001   0.006 -55.545   0.001
 -0.011   0.003   0.006   0.001 -63.646  -0.004   0.001 -55.549
  0.022  -0.002   0.003   0.006  -0.004 -63.651   0.006  -0.005
 -0.002   0.003  -0.005   8.721  -0.002  -0.012   5.144  -0.002
 -0.013  -0.003  -0.002  -0.002   8.730   0.021  -0.002   5.152
  0.008  -0.005   0.014  -0.012   0.021   8.728  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.007   0.017   0.001
  0.001   0.001  -0.003  -0.016  -0.006   0.001  -0.015  -0.005
  0.001  -0.001   0.003   0.003  -0.024  -0.012   0.003  -0.022
 -0.003  -0.011   0.016   0.001   0.020  -0.019   0.001   0.018
 -0.006  -0.002   0.003   0.005  -0.002   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.004  -0.010  -0.001
  0.000  -0.001  -0.000   0.013   0.004  -0.001   0.011   0.003
 -0.002   0.001   0.002  -0.002   0.018   0.008  -0.001   0.016
 -0.012   0.005   0.016  -0.001  -0.013   0.014  -0.001  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.000  -0.002   0.000  -0.000  -0.001
  0.004   0.001  -0.000   0.001  -0.002  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.003   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.043   0.148  -0.007   0.047  -0.158   0.007  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.043   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.041   0.009   0.003
 -0.001   0.148  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.015   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.996   0.002   0.021  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.015   0.023
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.158   0.000   0.006  -0.024   0.021  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.016  -0.025
 -0.000   0.007  -0.000   0.002   0.020  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.041  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.015  -0.015  -0.010  -0.016   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.023  -0.003  -0.025  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.011  -0.033   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.978  -0.001  -0.036   0.154  -0.036   0.039  -0.168   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.154  -0.000  -0.007   0.022  -0.003   0.007  -0.027   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.168   0.000   0.007  -0.027   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.039  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.013   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0046: real time      0.0047
    FORNL :  cpu time      0.2690: real time      0.2697
    STRESS:  cpu time      3.0539: real time      3.0616
    FORCOR:  cpu time      0.4343: real time      0.4354
    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   982.73610   982.73610   982.73610
  Ewald   -1422.97555 -1059.30480 -3076.02430  -924.60498 -1214.32286 -1458.63580
  Hartree 21643.04780 22096.42794 20276.85544  -848.88424 -1064.61231 -1411.89424
  E(xc)   -4580.95631 -4580.37441 -4579.98559    -0.10213    -0.00397    -0.26017
  Local  -35587.73987-36414.26288-32575.78035  1772.97951  2280.26879  2869.80190
  n-local   434.53811   420.47484   416.26528    -1.08853    -1.14875     2.87046
  augment  3756.03513  3758.69574  3758.82305    -0.07299    -0.48659    -0.56502
  Kinetic 14775.40189 14795.69234 14797.03661     1.80098     0.28584    -1.31529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.08730     0.08487    -0.07375     0.02762    -0.01986     0.00185
  in kB       0.06005     0.05837    -0.05073     0.01900    -0.01366     0.00127
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.25
      direct lattice vectors                 reciprocal lattice vectors
    13.594853302  0.044362897  0.085381593     0.073421152  0.041951804 -0.000127562
    -6.757881817 11.826781428 -0.130510401    -0.000279796  0.084401670  0.000696751
     0.093161684 -0.119072524 14.461395061    -0.000436011  0.000514016  0.069156663

  length of vectors
    13.595193797 13.621995396 14.462185329     0.084561431  0.084405009  0.069159948


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.104E+01 -.106E+01 0.574E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.900E+02 -.193E+03   -.738E+01 0.228E+00 -.240E+01
   -.320E+03 0.936E+02 -.244E+03   0.313E+03 -.934E+02 0.241E+03   0.764E+01 -.139E+00 0.254E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.230E+01 -.185E+01
   0.202E+03 0.218E+03 -.219E+02   -.201E+03 -.221E+03 0.198E+02   -.114E+01 0.252E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.692E+00 -.672E+00 -.343E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.707E+01 -.167E+01 0.548E+00
   0.422E+02 0.278E+03 0.237E+03   -.408E+02 -.278E+03 -.237E+03   -.134E+01 0.693E+00 0.276E+00
   -.281E+03 -.783E+02 0.114E+03   0.288E+03 0.757E+02 -.113E+03   -.687E+01 0.257E+01 -.131E+01
   -.209E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.173E+01 0.596E+01
   -.869E+02 0.196E+03 0.220E+03   0.841E+02 -.196E+03 -.212E+03   0.283E+01 0.311E+00 -.790E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.240E+01 -.968E+00 0.730E+01
   0.218E+03 0.899E+02 -.172E+03   -.221E+03 -.920E+02 0.178E+03   0.323E+01 0.204E+01 -.571E+01
   0.336E+02 0.233E+03 0.224E+03   -.371E+02 -.232E+03 -.224E+03   0.354E+01 -.938E+00 -.322E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.711E+01 0.522E+01 -.157E+01
   0.195E+02 0.359E+03 0.124E+03   -.112E+02 -.358E+03 -.127E+03   -.826E+01 -.314E+00 0.364E+01
   0.389E+02 -.286E+00 -.176E+03   -.357E+02 -.575E+01 0.182E+03   -.322E+01 0.604E+01 -.619E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.431E+00 0.171E+01 0.106E+02
   0.277E+03 -.862E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.164E+00 -.158E+01 -.105E+02
   0.203E+03 -.233E+02 0.102E+03   -.207E+03 0.299E+02 -.108E+03   0.366E+01 -.662E+01 0.641E+01
   -.204E+02 -.344E+03 -.134E+03   0.122E+02 0.344E+03 0.138E+03   0.823E+01 -.280E+00 -.432E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.674E+01 -.567E+01 0.190E+01
   -.606E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.341E+01 0.934E+00 0.648E+00
   0.142E+03 0.342E+02 -.531E+02   -.142E+03 -.305E+02 0.524E+02   -.796E+00 -.389E+01 0.739E+00
   0.900E+02 0.785E+02 -.657E+02   -.872E+02 -.835E+02 0.639E+02   -.299E+01 0.514E+01 0.194E+01
   -.621E+02 -.152E+03 -.140E+02   0.662E+02 0.152E+03 0.101E+02   -.435E+01 -.906E+00 0.417E+01
   0.986E+02 -.708E+02 0.108E+03   -.986E+02 0.714E+02 -.107E+03   0.553E-01 -.583E+00 -.173E+01
   0.907E+02 -.752E+02 0.602E+02   -.907E+02 0.742E+02 -.663E+02   -.653E-01 0.999E+00 0.632E+01
   -.467E+02 -.472E+01 -.814E+02   0.465E+02 0.596E+01 0.875E+02   0.166E+00 -.130E+01 -.635E+01
   -.118E+03 0.695E+02 -.812E+02   0.118E+03 -.701E+02 0.796E+02   0.662E-01 0.600E+00 0.164E+01
   -.539E+02 0.770E+02 -.141E+03   0.569E+02 -.736E+02 0.139E+03   -.311E+01 -.356E+01 0.236E+01
   0.113E+03 0.115E+03 0.122E+03   -.117E+03 -.116E+03 -.119E+03   0.454E+01 0.105E+01 -.381E+01
   -.909E+02 -.564E+02 0.110E+03   0.881E+02 0.613E+02 -.108E+03   0.297E+01 -.517E+01 -.207E+01
   -.184E+02 0.133E+03 0.966E+02   0.179E+02 -.131E+03 -.997E+02   0.539E+00 -.299E+01 0.328E+01
   -.138E+03 -.367E+02 0.483E+02   0.137E+03 0.330E+02 -.476E+02   0.772E+00 0.386E+01 -.801E+00
   0.595E+02 -.789E+02 0.121E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.371E+01 -.241E+01
   0.114E+02 -.143E+03 -.116E+03   -.107E+02 0.140E+03 0.120E+03   -.663E+00 0.311E+01 -.346E+01
   -.177E+03 0.257E+02 -.228E+03   0.192E+03 -.598E+02 0.235E+03   -.142E+02 0.342E+02 -.662E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.241E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.713E+02 -.139E+03 0.268E+03   0.963E+02 0.133E+03 -.283E+03   -.251E+02 0.573E+01 0.148E+02
   0.259E+03 0.413E+02 0.316E+03   -.265E+03 -.288E+02 -.338E+03   0.555E+01 -.126E+02 0.218E+02
   0.555E+01 -.964E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.142E+02
   0.301E+02 -.365E+02 -.159E+03   -.386E+02 0.390E+02 0.162E+03   0.853E+01 -.260E+01 -.327E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.683E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.158E+01
   -.209E+03 -.920E+02 -.124E+03   0.215E+03 0.794E+02 0.146E+03   -.623E+01 0.127E+02 -.217E+02
   -.533E+02 -.900E+02 0.239E+03   0.712E+02 0.717E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.796E+02 0.652E+02 -.267E+03   -.984E+02 -.476E+02 0.290E+03   0.188E+02 -.176E+02 -.229E+02
   -.193E+02 0.127E+03 0.295E+03   -.701E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.454E+02 0.133E+03 -.230E+03   -.704E+02 -.128E+03 0.245E+03   0.251E+02 -.589E+01 -.156E+02
   -.597E+01 0.538E+02 0.142E+03   0.141E+02 -.572E+02 -.146E+03   -.820E+01 0.338E+01 0.453E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.916E+02 0.152E+03 0.220E+03   0.708E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.244E+02   0.137E+03 0.229E+03 -.120E+02   0.136E+02 -.191E+02 -.125E+02
   -.995E+02 -.921E+02 -.211E+03   0.984E+02 0.919E+02 0.225E+03   0.113E+01 0.229E+00 -.140E+02
   0.410E+03 -.702E+02 0.173E+03   -.439E+03 0.560E+02 -.175E+03   0.286E+02 0.142E+02 0.282E+01
   -.100E+03 0.317E+03 0.223E+02   0.123E+03 -.329E+03 -.872E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.336E+03 0.143E+03   0.325E+03 0.365E+03 -.139E+03   -.767E+01 -.289E+02 -.476E+01
   0.369E+03 0.844E+01 0.518E+02   -.397E+03 -.273E+02 -.399E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.119E+01
   0.472E+03 0.568E+02 -.127E+03   -.495E+03 -.615E+02 0.135E+03   0.235E+02 0.465E+01 -.783E+01
   -.234E+02 0.370E+03 -.167E+03   0.407E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.772E+02 -.328E+03 0.182E+02   -.997E+02 0.340E+03 -.324E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.313E+01 0.343E+02   0.368E+03 0.698E+01 -.422E+02   -.223E+02 -.387E+01 0.791E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.369E+02 -.127E+02 -.894E+00
   0.221E+02 -.363E+03 0.146E+03   -.400E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.695E+02 -.188E+03   0.445E+03 -.552E+02 0.191E+03   -.288E+02 -.144E+02 -.309E+01
   -.374E+03 0.191E+02 -.176E+02   0.401E+03 0.375E+00 0.649E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.298E+03 -.150E+01   -.387E+03 -.327E+03 -.344E+01   0.731E+01 0.291E+02 0.497E+01
   0.133E+03 0.203E+03 -.416E+02   -.120E+03 -.222E+03 0.289E+02   -.133E+02 0.192E+02 0.127E+02
   0.881E+02 0.124E+03 0.179E+03   -.866E+02 -.124E+03 -.192E+03   -.148E+01 0.320E+00 0.132E+02
   0.986E+02 -.324E+03 -.263E+03   -.785E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.888E+02 -.283E+03 -.391E+03   0.940E+02 0.296E+03 0.411E+03   -.513E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.266E+02 -.133E+02 -.200E+02
   0.248E+02 0.165E+03 0.365E+03   -.489E+02 -.171E+03 -.392E+03   0.242E+02 0.619E+01 0.266E+02
   0.170E+02 -.227E+03 0.411E+03   -.149E+02 0.224E+03 -.441E+03   -.214E+01 0.289E+01 0.301E+02
   0.646E+01 0.261E+03 -.303E+03   -.918E+01 -.258E+03 0.333E+03   0.274E+01 -.282E+01 -.298E+02
   -.112E+03 0.294E+03 0.223E+03   0.914E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.498E+02 -.414E+03   -.193E+03 0.591E+02 0.435E+03   0.552E+01 -.931E+01 -.205E+02
   -.173E+03 0.788E+02 0.368E+03   0.179E+03 -.883E+02 -.388E+03   -.658E+01 0.950E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.494E+02 0.219E+03 0.287E+03   -.243E+02 -.705E+01 -.254E+02
   0.777E+02 0.306E+03 0.374E+03   -.825E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.381E+02 0.303E+03   -.224E+03 0.627E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.313E+02 -.814E+02 -.324E+03   0.226E+02 0.600E+02 0.342E+03   0.869E+01 0.214E+02 -.175E+02
   0.134E+03 -.682E+00 0.261E+03   -.124E+03 0.210E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.957E+01 -.523E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.966E+02 0.118E+03 0.400E+03   0.116E+02 0.496E+01 -.212E+02
   -.244E+03 0.491E+02 -.275E+03   0.241E+03 -.735E+02 0.292E+03   0.265E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.829E+01
   0.162E+03 -.397E+03 0.631E+02   -.168E+03 0.418E+03 -.660E+02   0.622E+01 -.206E+02 0.281E+01
   0.142E+03 0.268E+03 -.200E+02   -.143E+03 -.283E+03 -.187E+01   0.130E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.136E+03   0.219E+03 0.139E+03 0.131E+03   -.979E+01 -.412E+01 0.480E+01
   0.160E+03 0.218E+03 -.789E+02   -.171E+03 -.222E+03 0.541E+02   0.109E+02 0.360E+01 0.248E+02
   0.326E+03 0.298E+03 0.694E+02   -.343E+03 -.310E+03 -.789E+02   0.174E+02 0.124E+02 0.953E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.875E+02   -.223E+02 -.156E+00 0.229E+02
   -.388E+03 -.407E+02 -.497E+02   0.410E+03 0.466E+02 0.260E+02   -.222E+02 -.594E+01 0.238E+02
   0.914E+02 -.259E+03 -.277E+02   -.978E+02 0.270E+03 -.764E-01   0.635E+01 -.112E+02 0.278E+02
   0.370E+03 0.346E+02 0.666E+02   -.393E+03 -.407E+02 -.430E+02   0.233E+02 0.611E+01 -.237E+02
   0.633E+02 0.233E+03 0.102E+03   -.594E+02 -.243E+03 -.748E+02   -.393E+01 0.105E+02 -.278E+02
   0.273E+03 0.315E+02 0.198E+03   -.284E+03 -.341E+02 -.194E+03   0.107E+02 0.267E+01 -.480E+01
   0.316E+03 -.346E+02 0.770E+02   -.338E+03 0.346E+02 -.536E+02   0.216E+02 -.186E-01 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.244E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.533E+02   0.177E+03 -.444E+03 0.564E+02   -.626E+01 0.201E+02 -.311E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.810E+02   -.112E+02 -.291E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.977E+01
   -.147E+03 -.270E+03 0.438E+02   0.149E+03 0.284E+03 -.221E+02   -.232E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.319E+01 0.397E+01 -.397E+01   0.483E-12 0.114E-12 -.654E-12   0.323E+01 -.442E+01 0.399E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77416      4.85907     10.20124        -0.008157     -0.018835      0.095683
     -1.24346      2.61260     12.82698         0.006169     -0.002818     -0.007261
      8.15283      9.13028      1.53410        -0.003561     -0.000738      0.003040
      3.04443      7.86223      7.92264         0.000384      0.005303     -0.003204
      3.87299      3.93766      6.42521         0.005595     -0.003030     -0.002808
     -1.21318     10.42325     11.24533         0.000784     -0.000198      0.006074
      4.92632      9.07376      1.39493         0.008800      0.009377      0.000594
      8.10711      1.33962      3.14461        -0.004585      0.000817     -0.004955
      1.97919      2.67294     12.96111        -0.000703     -0.001441     -0.012173
     -3.62926     11.62076     13.00829         0.001867     -0.003753      0.001124
      5.42461      8.93584     12.80383         0.000921      0.003474      0.001785
      1.48801      2.82518      1.56347        -0.000714     -0.001998      0.000625
     10.54764      0.13265      1.39666        -0.000428      0.001952     -0.001379
     -1.46690      5.21325      7.96312        -0.006640     -0.000235     -0.009348
      9.63723      3.94008      3.26813         0.000875      0.003816      0.000903
      5.07778      1.10281      3.28608        -0.003231     -0.000608     -0.000559
      1.70567      5.12644     11.18222        -0.005045      0.006939     -0.000748
      8.40675      1.14042      6.23746         0.002297      0.003760     -0.002334
     -1.50411     10.66223      8.16119        -0.006323     -0.004031      0.000213
      5.20215      6.62245      3.15600        -0.001477     -0.001376     -0.001002
      1.81547     10.62370     11.08448         0.000826      0.001064      0.000814
     -2.73326      7.81633     11.10277        -0.003069     -0.003363     -0.004495
      8.39390      6.58142      6.40307         0.002965     -0.000336      0.001809
     -1.39099      5.06849     11.14956        -0.006746      0.011021     -0.001759
      5.31020      1.31076      6.51343         0.001803      0.000661      0.002066
      5.32421      6.64608      6.39265         0.016515      0.001918      0.006767
     -3.01377      7.90271      8.03602         0.002710     -0.002063     -0.006600
      3.64781      3.87449      3.27795        -0.003997     -0.014603      0.001010
      3.27183      7.88127     11.07020        -0.001396      0.012435      0.006426
      9.91859      3.89113      6.35190         0.010137     -0.002473     -0.000730
     -4.05863     11.81416      1.69987        -0.002932      0.005325      0.003889
      1.58210      5.16106      7.93536        -0.018772     -0.002967     -0.010032
      1.59079     10.47499      7.85993        -0.004272      0.002558      0.001995
     -5.07560      8.97587     12.96338        -0.003618      0.000547     -0.005602
      8.31661      6.68935      3.21785        -0.000423     -0.011431     -0.001553
     10.95345     -0.06589     12.68961        -0.002894     -0.001521     -0.004931
     11.99050      2.78294      1.41295        -0.002537      0.005602     -0.001374
     11.92075      1.27712      1.54002        -0.002616     -0.005477      0.003400
     -1.34308      8.79726     11.08163         0.002279      0.001059      0.000234
      0.02754      5.38277     11.60252         0.007049     -0.006863      0.004747
     -1.93262      6.85868      7.68362         0.005316     -0.015702     -0.019824
      2.14035      6.56205      7.52965         0.008156      0.006743     -0.014283
      6.77368      1.52463      6.83228         0.008346     -0.004142      0.007350
      5.17277     10.61453     12.31240         0.003111     -0.009607     -0.000469
      6.58524      9.14841      1.54407         0.009938     -0.000368      0.002431
     -5.00606     10.48261     12.84068         0.000910      0.006043     -0.004196
      8.23862      2.96914      3.27529        -0.002029      0.002446      0.000992
      4.78027      5.23916      6.79380        -0.002335     -0.010467      0.013670
      4.41669      2.67003      2.81250        -0.004949      0.003222     -0.000510
      2.47541      9.05630     11.56311         0.002617      0.000072      0.005676
      0.12412     10.27643      7.54695        -0.001296      0.002300      0.001129
      8.84609      4.93962      6.71480        -0.001167      0.009762      0.004025
      0.32577      2.57889     12.78710        -0.011448      0.003308     -0.017742
      1.74078      1.15061      2.06883        -0.004897      0.004226      0.002020
      6.89416      6.37828      2.78277        -0.014886      0.002506     -0.002767
     10.97637      3.52542      2.24115        -0.005619      0.005933     -0.006532
     -2.26711     10.90834     12.33601         0.001707      0.001106      0.004895
     -1.86221      3.74380     11.81812         0.002929     -0.010263     -0.006983
     11.15973      4.11793      7.21494         0.012119     -0.003020      0.003142
      4.46090      7.69309      7.14656        -0.003379      0.009582      0.012586
      4.69381      0.17627      7.29190         0.001316     -0.008335      0.004137
      4.71160      7.92553     11.52800        -0.002934     -0.004002      0.002761
      4.45119      7.89243      2.36409         0.007286     -0.008746      0.013679
     -2.93199     11.78962      2.72124         0.003337      0.002888      0.006340
     -4.24056      7.68370      7.15015        -0.009528      0.002390     -0.008450
      2.45884      3.84338     11.96400         0.007835     -0.005831     -0.001046
      2.20997      3.84904      2.81659        -0.005823     -0.002147     -0.003846
      3.06168     11.76154     11.54634        -0.004536      0.002367     -0.003049
      8.78411      8.01409      2.54673        -0.003966      0.012342     -0.008830
      2.20794     11.62539      7.10665         0.001905      0.004192     -0.006345
      2.44812      4.11320      7.19060         0.004133     -0.005966      0.007981
     -4.06972      8.23010     12.12955         0.001299      0.001939     -0.004971
      9.18135      0.83553      2.07751        -0.000439      0.002495     -0.002118
     -0.20714      3.22892      1.65421         0.004674      0.001709     -0.003350
      0.27570     10.83754     11.70509         0.001527     -0.000682      0.002585
     -2.35313      6.15108     11.56525         0.001961     -0.001416      0.004883
      0.19119      5.05102      7.38465         0.008062      0.003623     -0.006340
      2.32449      9.16407      7.33175         0.007918     -0.010528     -0.003708
      4.57253      2.62827      7.01633        -0.000207      0.002524      0.002013
      7.11938      8.53035     12.73260        -0.001390      0.004955      0.001900
      4.33716     10.46827      1.86519         0.001856      0.000111     -0.000603
      2.59887      1.28411     12.52079         0.003374      0.000292     -0.008158
      9.27229      5.60503      2.79321        -0.006198     -0.003615     -0.006211
      6.71930      6.77008      6.92378        -0.000376     -0.003413      0.004238
      6.62590      0.90480      2.67920        -0.000698      0.006148     -0.009156
     -2.48025      9.28582      7.72801         0.009164      0.004360      0.001362
      2.60116      6.58801     11.44551        -0.010276     -0.004354      0.017674
      4.35123      5.14185      2.88830         0.002109      0.007668     -0.011039
     11.74731      1.24858     12.39782         0.011278      0.009826     -0.008325
     -4.87521     10.51160      1.96960        -0.005479     -0.005659      0.003081
      9.38565      2.51191      6.68050        -0.007690     -0.004596     -0.009079
     11.75503      3.04970     14.37788         0.005760     -0.005354     -0.007628
     -1.50942     11.08581      9.79016        -0.001064      0.000782     -0.005867
     -1.43006      4.81652      9.64779         0.008123      0.011728     -0.018006
      3.32173      7.94437      9.48723        -0.013886     -0.012422     -0.001449
      5.01291      1.19125      5.04376         0.008183      0.000417     -0.007573
      4.72354      8.61735     14.31371         0.006264      0.000948     -0.002150
     -3.50180     11.80238      0.30219        -0.008459      0.002496      0.002059
     10.32004      4.04717      4.89257        -0.003774      0.000893     -0.010464
      5.16107      6.85583      4.92343        -0.002163     -0.012254      0.000581
     -3.43944      7.72844      9.48647         0.008203     -0.008336      0.003772
      1.69337      4.94616      9.40880        -0.005704      0.017212     -0.005577
      3.57898      3.85957      4.86238         0.007833      0.009196      0.017813
     10.41811     -0.04706     14.09549         0.008049      0.006359      0.002297
     -4.82118      8.70549     -0.00822         0.001583      0.006148      0.004373
      8.40597      0.70888      4.61212        -0.011394     -0.003209      0.003852
      1.89270     10.56038      9.33078         0.001501      0.000558      0.001108
      2.15945      3.15466      0.03913        -0.003494     -0.001731      0.002587
      8.38003      6.94917      4.71569        -0.006037     -0.005123      0.007302
 -----------------------------------------------------------------------------------
    total drift:                                0.044799     -0.444556      0.026444


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65566126 eV

  energy  without entropy=    -1006.65566126  energy(sigma->0) =    -1006.65566126
 
 d Force = 0.3041563E-03[ 0.101E-03, 0.507E-03]  d Energy = 0.4257209E-03-0.122E-03
 d Force =-0.2565895E+00[-0.259E+00,-0.254E+00]  d Ewald  =-0.2281580E+00-0.284E-01


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


    POTLOK:  cpu time      2.3738: real time      2.3796


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


 stress matrix after NEB project (eV)
      0.08730      0.02575      0.00185
      0.02762      0.08487     -0.01604
      0.00419     -0.01986     -0.07375
  FORCES: max atom, RMS     0.097859    0.014319
  FORCE total and by dimension    0.149491    0.095683
  Stress total and by dimension    0.149540    0.087303


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


    WAVPRE:  cpu time      0.0200: real time      0.0202
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0023: real time      0.0024

 real space projection operators:
  total allocation   :      46233.27 KBytes
  max/ min on nodes  :       1780.54       1028.56

    ORTHCH:  cpu time      0.1653: real time      0.1657
    POTLOK:  cpu time      2.3590: real time      2.3648
    EDDIAG:  cpu time      0.5151: real time      0.5165
     LOOP+:  cpu time     77.6421: real time     77.8533


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      3.0651: real time      3.0729
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0729: real time      3.0806

 eigenvalue-minimisations  :  3330
 total energy-change (2. order) :-0.3012392E-04  (-0.3592175E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995321 magnetization      -0.0692300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.34987070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09025961
  PAW double counting   =     84537.51088881   -91970.70858714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26785206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568628 eV

  energy without entropy =    -1006.65568628  energy(sigma->0) =    -1006.65568628


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




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


    TRIAL :  cpu time      2.0873: real time      2.0930
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0886: real time      2.0944

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) :-0.1144508E-05  (-0.1145594E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995321 magnetization      -0.0692300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.34987070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09025961
  PAW double counting   =     84537.51088881   -91970.70858714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26785321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568742 eV

  energy without entropy =    -1006.65568742  energy(sigma->0) =    -1006.65568742


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




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


    TRIAL :  cpu time      1.9654: real time      1.9704
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9666: real time      1.9717

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.2223678E-06  (-0.2222064E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995321 magnetization      -0.0692300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.34987070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09025961
  PAW double counting   =     84537.51088881   -91970.70858714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26785343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568765 eV

  energy without entropy =    -1006.65568765  energy(sigma->0) =    -1006.65568765


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      1.9366: real time      1.9415
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9379: real time      1.9432

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.9428186E-07  (-0.9411199E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2995321 magnetization      -0.0692300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.34987070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09025961
  PAW double counting   =     84537.51088881   -91970.70858714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26785352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568774 eV

  energy without entropy =    -1006.65568774  energy(sigma->0) =    -1006.65568774


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7871: real time      1.7918
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1498: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      1.9381: real time      1.9435

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.5991023E-07  (-0.6009391E-07)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2996518 magnetization      -0.0692560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.34987070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09025961
  PAW double counting   =     84537.51088881   -91970.70858714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.26785358
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568780 eV

  energy without entropy =    -1006.65568780  energy(sigma->0) =    -1006.65568780


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4622
    SETDIJ:  cpu time      1.8034: real time      1.8077
    TRIAL :  cpu time      1.8427: real time      1.8476
    CORREC:  cpu time      3.2451: real time      3.2535
    EDDIAG:  cpu time      0.5062: real time      0.5074
    CHARGE:  cpu time      0.1585: real time      0.1591
    --------------------------------------------
      LOOP:  cpu time      8.0179: real time      8.0387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4087342E-05  (-0.7269938E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994288 magnetization      -0.0692657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.73598057
  Ewald energy   TEWEN  =     -5557.94334697
  -Hartree energ DENC   =    -64016.42584419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09400654
  PAW double counting   =     84537.42404302   -91970.61429601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.20306826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65568371 eV

  energy without entropy =    -1006.65568371  energy(sigma->0) =    -1006.65568371


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


  average scaling for gradient   0.9314


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.3364       2 -53.6506       3 -53.6179       4 -55.0374       5 -55.0146
       6 -50.9661       7 -51.6186       8 -50.9701       9 -51.7324      10-104.4017
      11-105.3238      12-105.3301      13-104.3900      14-106.1902      15-105.1901
      16-105.2123      17-105.8167      18-105.2441      19-105.2615      20-105.6870
      21-105.1951      22-105.1955      23-106.1643      24 -85.3684      25 -85.4050
      26 -86.4959      27 -84.9145      28 -85.4666      29 -85.5358      30 -84.9233
      31 -84.9576      32 -86.5290      33 -85.4224      34 -84.9205      35 -85.3334
      36 -84.9301      37 -84.9135      38-124.8070      39-123.2525      40-125.5213
      41-125.3736      42-127.4351      43-125.4099      44-125.0525      45-124.8979
      46-124.8229      47-123.2363      48-127.3884      49-125.3925      50-125.4114
      51-125.4291      52-125.3750      53-124.9542      54-125.0836      55-125.4887
      56-125.1029      57-123.0067      58-126.1873      59-125.3175      60-127.2980
      61-125.3386      62-125.4203      63-123.6570      64-125.0192      65-125.3093
      66-123.8765      67-125.3418      68-124.9829      69-126.1773      70-125.3521
      71-127.3047      72-125.1072      73-122.9693      74-125.1003      75-123.1451
      76-125.2793      77-126.2717      78-126.7282      79-126.7141      80-125.1278
      81-123.2568      82-123.3204      83-125.2455      84-126.2665      85-123.1700
      86-125.1003      87-125.6896      88-125.5761      89-126.0076      90-126.0125
      91-125.1060      92-125.9225      93-123.1882      94-125.6616      95-126.9515
      96-125.4634      97-123.5533      98-124.8898      99-125.0202     100-126.2790
     101-125.0019     102-126.3532     103-126.9053     104-124.8417     105-125.9211
     106-123.1793     107-125.4919     108-123.6180     109-125.6337
 
 
 
 E-fermi :   0.2943     XC(G=0):  -6.6127     alpha+bet : -6.0376

 Fermi energy:         0.2943433238

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9894      1.00000
      2    -140.9650      1.00000
      3    -139.5969      1.00000
      4    -139.5611      1.00000
      5    -137.6688      1.00000
      6    -137.5531      1.00000
      7    -136.9047      1.00000
      8    -136.8979      1.00000
      9    -113.5765      1.00000
     10    -107.0155      1.00000
     11    -106.9889      1.00000
     12    -106.6412      1.00000
     13    -106.5110      1.00000
     14    -106.1545      1.00000
     15    -106.1481      1.00000
     16    -106.0854      1.00000
     17    -106.0693      1.00000
     18    -106.0338      1.00000
     19    -106.0162      1.00000
     20    -106.0157      1.00000
     21    -106.0150      1.00000
     22    -105.2225      1.00000
     23    -105.2110      1.00000
     24     -95.2330      1.00000
     25     -95.2117      1.00000
     26     -95.2080      1.00000
     27     -95.1885      1.00000
     28     -95.1835      1.00000
     29     -95.1601      1.00000
     30     -93.8262      1.00000
     31     -93.8247      1.00000
     32     -93.7940      1.00000
     33     -93.7914      1.00000
     34     -93.7884      1.00000
     35     -93.7595      1.00000
     36     -91.9352      1.00000
     37     -91.8630      1.00000
     38     -91.8533      1.00000
     39     -91.8199      1.00000
     40     -91.7463      1.00000
     41     -91.7372      1.00000
     42     -91.1308      1.00000
     43     -91.1253      1.00000
     44     -91.1184      1.00000
     45     -91.1109      1.00000
     46     -91.1106      1.00000
     47     -91.1054      1.00000
     48     -69.5426      1.00000
     49     -69.4935      1.00000
     50     -69.4817      1.00000
     51     -66.7632      1.00000
     52     -66.7406      1.00000
     53     -66.7399      1.00000
     54     -66.7282      1.00000
     55     -66.7123      1.00000
     56     -66.7005      1.00000
     57     -66.4160      1.00000
     58     -66.3739      1.00000
     59     -66.3187      1.00000
     60     -66.2847      1.00000
     61     -66.2441      1.00000
     62     -66.1882      1.00000
     63     -65.9055      1.00000
     64     -65.8993      1.00000
     65     -65.8929      1.00000
     66     -65.8868      1.00000
     67     -65.8501      1.00000
     68     -65.8471      1.00000
     69     -65.8433      1.00000
     70     -65.8278      1.00000
     71     -65.8228      1.00000
     72     -65.8071      1.00000
     73     -65.8022      1.00000
     74     -65.7838      1.00000
     75     -65.7810      1.00000
     76     -65.7708      1.00000
     77     -65.7693      1.00000
     78     -65.7684      1.00000
     79     -65.7640      1.00000
     80     -65.7632      1.00000
     81     -65.7602      1.00000
     82     -65.7556      1.00000
     83     -65.7040      1.00000
     84     -65.7024      1.00000
     85     -65.7010      1.00000
     86     -65.6832      1.00000
     87     -64.9933      1.00000
     88     -64.9838      1.00000
     89     -64.9559      1.00000
     90     -64.9439      1.00000
     91     -64.9047      1.00000
     92     -64.8920      1.00000
     93     -26.1498      1.00000
     94     -25.8086      1.00000
     95     -25.1761      1.00000
     96     -25.0372      1.00000
     97     -24.8316      1.00000
     98     -24.7911      1.00000
     99     -24.7863      1.00000
    100     -24.7730      1.00000
    101     -24.4281      1.00000
    102     -24.4063      1.00000
    103     -24.3198      1.00000
    104     -24.2486      1.00000
    105     -24.2401      1.00000
    106     -24.2127      1.00000
    107     -24.1537      1.00000
    108     -23.8489      1.00000
    109     -23.7086      1.00000
    110     -23.3705      1.00000
    111     -23.1329      1.00000
    112     -23.0920      1.00000
    113     -23.0372      1.00000
    114     -23.0082      1.00000
    115     -22.9430      1.00000
    116     -22.9123      1.00000
    117     -22.8969      1.00000
    118     -22.8374      1.00000
    119     -22.4081      1.00000
    120     -22.4014      1.00000
    121     -22.3063      1.00000
    122     -22.2692      1.00000
    123     -22.2235      1.00000
    124     -22.2012      1.00000
    125     -22.1751      1.00000
    126     -22.1665      1.00000
    127     -22.1586      1.00000
    128     -22.1517      1.00000
    129     -22.1292      1.00000
    130     -22.0771      1.00000
    131     -22.0509      1.00000
    132     -22.0280      1.00000
    133     -21.9788      1.00000
    134     -21.9402      1.00000
    135     -21.9139      1.00000
    136     -21.7937      1.00000
    137     -21.7806      1.00000
    138     -21.7748      1.00000
    139     -21.7673      1.00000
    140     -21.7216      1.00000
    141     -21.6992      1.00000
    142     -21.6967      1.00000
    143     -21.6612      1.00000
    144     -21.6442      1.00000
    145     -21.6123      1.00000
    146     -21.6081      1.00000
    147     -21.6039      1.00000
    148     -21.5865      1.00000
    149     -21.4738      1.00000
    150     -21.4382      1.00000
    151     -20.5366      1.00000
    152     -20.4948      1.00000
    153     -20.4842      1.00000
    154     -20.4245      1.00000
    155     -19.9377      1.00000
    156     -19.8230      1.00000
    157     -19.6265      1.00000
    158     -19.5610      1.00000
    159     -19.3636      1.00000
    160     -19.3550      1.00000
    161     -19.2827      1.00000
    162     -19.2732      1.00000
    163     -19.1879      1.00000
    164     -19.1410      1.00000
    165     -14.7505      1.00000
    166     -13.8395      1.00000
    167     -13.5271      1.00000
    168     -13.1152      1.00000
    169     -12.9959      1.00000
    170     -12.7856      1.00000
    171     -12.5066      1.00000
    172     -12.4940      1.00000
    173     -12.0344      1.00000
    174     -11.9265      1.00000
    175     -11.9080      1.00000
    176     -11.7487      1.00000
    177     -11.6537      1.00000
    178     -11.6022      1.00000
    179     -11.3979      1.00000
    180     -11.3932      1.00000
    181     -11.0847      1.00000
    182     -10.8195      1.00000
    183     -10.4953      1.00000
    184     -10.4219      1.00000
    185     -10.3922      1.00000
    186     -10.2732      1.00000
    187     -10.2127      1.00000
    188     -10.0393      1.00000
    189      -9.9768      1.00000
    190      -9.9301      1.00000
    191      -9.7470      1.00000
    192      -9.7218      1.00000
    193      -9.6413      1.00000
    194      -9.6042      1.00000
    195      -9.5662      1.00000
    196      -9.5335      1.00000
    197      -9.5015      1.00000
    198      -9.4813      1.00000
    199      -9.3563      1.00000
    200      -9.3284      1.00000
    201      -9.2982      1.00000
    202      -9.2045      1.00000
    203      -9.0772      1.00000
    204      -9.0504      1.00000
    205      -8.9783      1.00000
    206      -8.9113      1.00000
    207      -8.8758      1.00000
    208      -8.8547      1.00000
    209      -8.7994      1.00000
    210      -8.7416      1.00000
    211      -8.6611      1.00000
    212      -8.6431      1.00000
    213      -8.5403      1.00000
    214      -8.5308      1.00000
    215      -8.5071      1.00000
    216      -8.4823      1.00000
    217      -8.3803      1.00000
    218      -8.3284      1.00000
    219      -8.3195      1.00000
    220      -8.2930      1.00000
    221      -8.2129      1.00000
    222      -8.1995      1.00000
    223      -8.0975      1.00000
    224      -7.9925      1.00000
    225      -7.9042      1.00000
    226      -7.8855      1.00000
    227      -7.7887      1.00000
    228      -7.5493      1.00000
    229      -7.4592      1.00000
    230      -7.4283      1.00000
    231      -7.3928      1.00000
    232      -7.1527      1.00000
    233      -7.1008      1.00000
    234      -7.0334      1.00000
    235      -7.0117      1.00000
    236      -6.9700      1.00000
    237      -6.9365      1.00000
    238      -6.9111      1.00000
    239      -6.8192      1.00000
    240      -6.7724      1.00000
    241      -6.7193      1.00000
    242      -6.6792      1.00000
    243      -6.6109      1.00000
    244      -6.5545      1.00000
    245      -6.5329      1.00000
    246      -6.4416      1.00000
    247      -6.4251      1.00000
    248      -6.3809      1.00000
    249      -6.3750      1.00000
    250      -6.3281      1.00000
    251      -6.3006      1.00000
    252      -6.2874      1.00000
    253      -6.2729      1.00000
    254      -6.2074      1.00000
    255      -6.1699      1.00000
    256      -6.1474      1.00000
    257      -6.1274      1.00000
    258      -6.0782      1.00000
    259      -6.0628      1.00000
    260      -6.0550      1.00000
    261      -5.9939      1.00000
    262      -5.9853      1.00000
    263      -5.9750      1.00000
    264      -5.9341      1.00000
    265      -5.9168      1.00000
    266      -5.8621      1.00000
    267      -5.8458      1.00000
    268      -5.8266      1.00000
    269      -5.7958      1.00000
    270      -5.7740      1.00000
    271      -5.7510      1.00000
    272      -5.7051      1.00000
    273      -5.6904      1.00000
    274      -5.6652      1.00000
    275      -5.6502      1.00000
    276      -5.6469      1.00000
    277      -5.6263      1.00000
    278      -5.6140      1.00000
    279      -5.5916      1.00000
    280      -5.5760      1.00000
    281      -5.5641      1.00000
    282      -5.5423      1.00000
    283      -5.4953      1.00000
    284      -5.4511      1.00000
    285      -5.4240      1.00000
    286      -5.4129      1.00000
    287      -5.3609      1.00000
    288      -5.3550      1.00000
    289      -5.3304      1.00000
    290      -5.3009      1.00000
    291      -5.2649      1.00000
    292      -5.2480      1.00000
    293      -5.2269      1.00000
    294      -5.1999      1.00000
    295      -5.1857      1.00000
    296      -5.1549      1.00000
    297      -5.1278      1.00000
    298      -5.1160      1.00000
    299      -5.1049      1.00000
    300      -5.0912      1.00000
    301      -5.0330      1.00000
    302      -5.0053      1.00000
    303      -4.9998      1.00000
    304      -4.9431      1.00000
    305      -4.9341      1.00000
    306      -4.9075      1.00000
    307      -4.8823      1.00000
    308      -4.8604      1.00000
    309      -4.8465      1.00000
    310      -4.8066      1.00000
    311      -4.8007      1.00000
    312      -4.7175      1.00000
    313      -4.5812      1.00000
    314      -4.5179      1.00000
    315      -4.4760      1.00000
    316      -4.4598      1.00000
    317      -4.3924      1.00000
    318      -4.3395      1.00000
    319      -4.3078      1.00000
    320      -4.2313      1.00000
    321      -4.1985      1.00000
    322      -4.1732      1.00000
    323      -4.1404      1.00000
    324      -4.1214      1.00000
    325      -4.1097      1.00000
    326      -4.0881      1.00000
    327      -4.0648      1.00000
    328      -3.9953      1.00000
    329      -3.9882      1.00000
    330      -3.9616      1.00000
    331      -3.9341      1.00000
    332      -3.9184      1.00000
    333      -3.8928      1.00000
    334      -3.8907      1.00000
    335      -3.8662      1.00000
    336      -3.8321      1.00000
    337      -3.8018      1.00000
    338      -3.7759      1.00000
    339      -3.7443      1.00000
    340      -3.7182      1.00000
    341      -3.6878      1.00000
    342      -3.6383      1.00000
    343      -3.6296      1.00000
    344      -3.5945      1.00000
    345      -3.5917      1.00000
    346      -3.5701      1.00000
    347      -3.5122      1.00000
    348      -3.5017      1.00000
    349      -3.4718      1.00000
    350      -3.4682      1.00000
    351      -3.4458      1.00000
    352      -3.4243      1.00000
    353      -3.3959      1.00000
    354      -3.3922      1.00000
    355      -3.3620      1.00000
    356      -3.3548      1.00000
    357      -3.3192      1.00000
    358      -3.3041      1.00000
    359      -3.3009      1.00000
    360      -3.2634      1.00000
    361      -3.2419      1.00000
    362      -3.2015      1.00000
    363      -3.1896      1.00000
    364      -3.1349      1.00000
    365      -2.9426      1.00000
    366      -2.9221      1.00000
    367      -2.8850      1.00000
    368      -2.8448      1.00000
    369      -2.8372      1.00000
    370      -2.7703      1.00000
    371      -2.5502      1.00000
    372      -2.4810      1.00000
    373      -2.2979      1.00000
    374      -2.2238      1.00000
    375      -2.0085      1.00000
    376      -1.9881      1.00000
    377      -1.9104      1.00000
    378      -1.8780      1.00000
    379      -1.8752      1.00000
    380      -1.8669      1.00000
    381      -0.3247      1.00000
    382      -0.3135      1.00000
    383      -0.3012      1.00000
    384      -0.2673      1.00000
    385      -0.2614      1.00000
    386      -0.0590      1.00000
    387       3.2855      0.00000
    388       3.9397      0.00000
    389       3.9768      0.00000
    390       4.1683      0.00000
    391       4.3494      0.00000
    392       4.6568      0.00000
    393       4.7289      0.00000
    394       4.8766      0.00000
    395       4.9186      0.00000
    396       4.9945      0.00000
    397       5.0118      0.00000
    398       5.1088      0.00000
    399       5.3831      0.00000
    400       5.4353      0.00000
    401       5.4881      0.00000
    402       5.5272      0.00000
    403       5.5709      0.00000
    404       5.6898      0.00000
    405       5.7523      0.00000
    406       5.8115      0.00000
    407       5.8267      0.00000
    408       5.8425      0.00000
    409       5.8771      0.00000
    410       5.9376      0.00000
    411       5.9592      0.00000
    412       6.0149      0.00000
    413       6.1273      0.00000
    414       6.1889      0.00000
    415       6.2640      0.00000
    416       6.3222      0.00000
    417       6.3553      0.00000
    418       6.4096      0.00000
    419       6.4222      0.00000
    420       6.5523      0.00000
    421       6.5622      0.00000
    422       6.6183      0.00000
    423       6.7243      0.00000
    424       6.7659      0.00000
    425       6.7983      0.00000
    426       6.8021      0.00000
    427       6.8816      0.00000
    428       6.8855      0.00000
    429       6.9313      0.00000
    430       6.9626      0.00000
    431       6.9701      0.00000
    432       7.0003      0.00000
    433       7.0354      0.00000
    434       7.0874      0.00000
    435       7.1016      0.00000
    436       7.1408      0.00000
    437       7.1449      0.00000
    438       7.1690      0.00000
    439       7.1908      0.00000
    440       7.2120      0.00000
    441       7.2333      0.00000
    442       7.2914      0.00000
    443       7.3093      0.00000
    444       7.3311      0.00000
    445       7.3609      0.00000
    446       7.4046      0.00000
    447       7.4193      0.00000
    448       7.4553      0.00000
    449       7.4709      0.00000
    450       7.4741      0.00000
    451       7.5062      0.00000
    452       7.5227      0.00000
    453       7.5714      0.00000
    454       7.6071      0.00000
    455       7.6231      0.00000
    456       7.6538      0.00000
    457       7.6719      0.00000
    458       7.7024      0.00000
    459       7.7399      0.00000
    460       7.7796      0.00000
    461       7.8129      0.00000
    462       7.8219      0.00000
    463       7.8615      0.00000
    464       7.8844      0.00000
    465       7.9017      0.00000
    466       7.9443      0.00000
    467       7.9557      0.00000
    468       7.9773      0.00000
    469       7.9856      0.00000
    470       8.0220      0.00000
    471       8.0482      0.00000
    472       8.0926      0.00000
    473       8.1048      0.00000
    474       8.1226      0.00000
    475       8.1388      0.00000
    476       8.1568      0.00000
    477       8.1931      0.00000
    478       8.2163      0.00000
    479       8.2535      0.00000
    480       8.2770      0.00000
    481       8.3057      0.00000
    482       8.3362      0.00000
    483       8.3858      0.00000
    484       8.4146      0.00000
    485       8.4711      0.00000
    486       8.4820      0.00000
    487       8.5047      0.00000
    488       8.5222      0.00000
    489       8.5465      0.00000
    490       8.5739      0.00000
    491       8.5917      0.00000
    492       8.6467      0.00000
    493       8.6896      0.00000
    494       8.6965      0.00000
    495       8.7734      0.00000
    496       8.7898      0.00000
    497       8.8158      0.00000
    498       8.8197      0.00000
    499       8.8912      0.00000
    500       8.9095      0.00000
    501       8.9191      0.00000
    502       8.9895      0.00000
    503       9.0158      0.00000
    504       9.0270      0.00000
    505       9.0839      0.00000
    506       9.0981      0.00000
    507       9.1374      0.00000
    508       9.1524      0.00000
    509       9.2058      0.00000
    510       9.2439      0.00000
    511       9.2581      0.00000
    512       9.2894      0.00000
    513       9.3048      0.00000
    514       9.3456      0.00000
    515       9.3590      0.00000
    516       9.4338      0.00000
    517       9.4932      0.00000
    518       9.5203      0.00000
    519       9.5521      0.00000
    520       9.5849      0.00000
 Fermi energy:         0.2943433238

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9897      1.00000
      2    -140.9644      1.00000
      3    -139.5969      1.00000
      4    -139.5611      1.00000
      5    -137.6685      1.00000
      6    -137.5531      1.00000
      7    -136.9047      1.00000
      8    -136.8980      1.00000
      9    -113.6577      1.00000
     10    -107.0155      1.00000
     11    -106.9889      1.00000
     12    -106.6412      1.00000
     13    -106.5110      1.00000
     14    -106.1545      1.00000
     15    -106.1481      1.00000
     16    -106.0854      1.00000
     17    -106.0693      1.00000
     18    -106.0338      1.00000
     19    -106.0162      1.00000
     20    -106.0157      1.00000
     21    -106.0150      1.00000
     22    -105.2225      1.00000
     23    -105.2110      1.00000
     24     -95.2330      1.00000
     25     -95.2118      1.00000
     26     -95.2081      1.00000
     27     -95.1890      1.00000
     28     -95.1833      1.00000
     29     -95.1601      1.00000
     30     -93.8262      1.00000
     31     -93.8247      1.00000
     32     -93.7940      1.00000
     33     -93.7914      1.00000
     34     -93.7884      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
-80.095  15.960 -16.279  -0.009  -0.021   0.029  -0.007  -0.020
 15.960   3.729  -6.563   0.000   0.006  -0.004  -0.000   0.007
-16.279  -6.563  15.453  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.965   0.006   0.020 -63.623   0.005
 -0.021   0.006  -0.010   0.006 -72.981  -0.027   0.005 -63.636
  0.029  -0.004   0.007   0.020  -0.027 -72.990   0.017  -0.023
 -0.007  -0.000  -0.002 -63.623   0.005   0.017 -55.532   0.004
 -0.020   0.007  -0.001   0.005 -63.636  -0.023   0.004 -55.542
  0.025  -0.003   0.005   0.017  -0.023 -63.644   0.014  -0.019
  0.003   0.004  -0.017   8.814   0.006   0.011   5.211   0.006
 -0.033  -0.006   0.044   0.006   8.800  -0.017   0.006   5.200
  0.014  -0.003   0.005   0.011  -0.017   8.802   0.009  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.005  -0.024  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.027  -0.013   0.003  -0.023
 -0.030   0.007  -0.018   0.000   0.021  -0.023   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.025  -0.007   0.011   0.000  -0.015   0.021   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.025   0.003  -0.001  -0.023   0.003
 -0.005  -0.000   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.001  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.000   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.007  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.006  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.001   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.009  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.041  15.963 -16.317  -0.010  -0.014   0.026  -0.009  -0.012
 15.963   3.759  -6.465   0.001   0.004  -0.003   0.000   0.003
-16.317  -6.465  15.974  -0.004   0.008   0.002  -0.003   0.006
 -0.010   0.001  -0.004 -73.025   0.001   0.006 -63.679   0.001
 -0.014   0.004   0.008   0.001 -73.029  -0.003   0.001 -63.683
  0.026  -0.003   0.002   0.006  -0.003 -73.035   0.006  -0.004
 -0.009   0.000  -0.003 -63.679   0.001   0.006 -55.576   0.001
 -0.012   0.003   0.006   0.001 -63.683  -0.004   0.001 -55.581
  0.022  -0.002   0.003   0.006  -0.004 -63.688   0.006  -0.005
 -0.002   0.003  -0.005   8.696  -0.002  -0.012   5.123  -0.002
 -0.013  -0.003  -0.002  -0.002   8.704   0.021  -0.002   5.132
  0.008  -0.005   0.014  -0.012   0.021   8.703  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.002  -0.017  -0.006   0.001  -0.015  -0.005
  0.001  -0.001   0.003   0.003  -0.024  -0.012   0.003  -0.022
 -0.003  -0.011   0.016   0.001   0.020  -0.020   0.001   0.018
 -0.005  -0.002   0.003   0.005  -0.001   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.004  -0.010  -0.001
  0.000  -0.001  -0.000   0.013   0.003  -0.001   0.012   0.003
 -0.002   0.001   0.002  -0.002   0.018   0.008  -0.001   0.016
 -0.012   0.005   0.016  -0.001  -0.013   0.015  -0.001  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.000  -0.001
  0.004   0.001  -0.001   0.001  -0.002  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.002   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.002   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.044   0.148  -0.007   0.047  -0.158   0.007  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.044   0.000   1.978  -0.005  -0.001  -0.000   0.006   0.002   0.001  -0.000  -0.000   0.020   0.042   0.009   0.003
 -0.001   0.148  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.015   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.996   0.002   0.021  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.015   0.024
 -0.000   0.047   0.000  -0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.158   0.000   0.006  -0.024   0.021  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.016  -0.025
 -0.000   0.007  -0.000   0.002   0.020  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.042  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.015  -0.015  -0.010  -0.016   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.024  -0.003  -0.025  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.011  -0.033   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
  0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
 -0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.979  -0.001  -0.036   0.155  -0.036   0.039  -0.168   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.155  -0.000  -0.007   0.022  -0.003   0.007  -0.027   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.168   0.000   0.007  -0.027   0.006  -0.007   0.034  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.039  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.013   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
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 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
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  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
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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


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


    FORLOC:  cpu time      0.0058: real time      0.0058
    FORNL :  cpu time      0.2701: real time      0.2708
    STRESS:  cpu time      2.8377: real time      2.8449
    FORCOR:  cpu time      0.4844: real time      0.4856
    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   982.73598   982.73598   982.73598
  Ewald   -1422.96693 -1059.27738 -3076.04062  -924.44066 -1214.47280 -1458.49611
  Hartree 21643.05517 22096.46985 20276.85662  -848.85153 -1064.59995 -1411.83447
  E(xc)   -4580.93846 -4580.35671 -4579.96794    -0.10216    -0.00418    -0.26023
  Local  -35587.74554-36414.32988-32575.75903  1772.80193  2280.38796  2869.61302
  n-local   434.70582   420.67122   416.47019    -1.07599    -1.16043     2.87700
  augment  3756.16163  3758.82225  3758.95006    -0.07259    -0.48759    -0.56443
  Kinetic 14775.42328 14795.70997 14797.05352     1.80490     0.27579    -1.31375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.43094     0.44531     0.29878     0.06389    -0.06121     0.02104
  in kB       0.29643     0.30631     0.20552     0.04395    -0.04210     0.01447
  external pressure =        0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.25
      direct lattice vectors                 reciprocal lattice vectors
    13.594853089  0.044345685  0.085370894     0.073421206  0.041951877 -0.000127553
    -6.757896683 11.826795659 -0.130491272    -0.000279688  0.084401628  0.000696653
     0.093150533 -0.119056047 14.461389643    -0.000435956  0.000513934  0.069156687

  length of vectors
    13.595193461 13.622014943 14.462179703     0.084561514  0.084404966  0.069159971


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.394E+03   0.984E+03 -.456E+03 0.388E+03   -.105E+01 -.106E+01 0.575E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.900E+02 -.193E+03   -.738E+01 0.227E+00 -.240E+01
   -.320E+03 0.936E+02 -.244E+03   0.313E+03 -.934E+02 0.241E+03   0.764E+01 -.140E+00 0.254E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.230E+01 -.185E+01
   0.202E+03 0.218E+03 -.219E+02   -.201E+03 -.221E+03 0.198E+02   -.114E+01 0.252E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.692E+00 -.672E+00 -.343E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.706E+01 -.167E+01 0.548E+00
   0.422E+02 0.278E+03 0.237E+03   -.408E+02 -.278E+03 -.237E+03   -.134E+01 0.693E+00 0.276E+00
   -.281E+03 -.783E+02 0.114E+03   0.288E+03 0.757E+02 -.113E+03   -.687E+01 0.257E+01 -.131E+01
   -.209E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.173E+01 0.596E+01
   -.869E+02 0.196E+03 0.220E+03   0.841E+02 -.196E+03 -.212E+03   0.283E+01 0.311E+00 -.790E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.240E+01 -.968E+00 0.730E+01
   0.218E+03 0.899E+02 -.172E+03   -.221E+03 -.919E+02 0.178E+03   0.323E+01 0.204E+01 -.571E+01
   0.336E+02 0.233E+03 0.224E+03   -.371E+02 -.232E+03 -.224E+03   0.354E+01 -.938E+00 -.322E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.711E+01 0.522E+01 -.157E+01
   0.195E+02 0.359E+03 0.124E+03   -.112E+02 -.358E+03 -.127E+03   -.826E+01 -.314E+00 0.364E+01
   0.389E+02 -.283E+00 -.176E+03   -.357E+02 -.575E+01 0.182E+03   -.322E+01 0.604E+01 -.619E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.431E+00 0.171E+01 0.106E+02
   0.277E+03 -.862E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.164E+00 -.158E+01 -.105E+02
   0.203E+03 -.233E+02 0.102E+03   -.207E+03 0.299E+02 -.108E+03   0.366E+01 -.662E+01 0.641E+01
   -.204E+02 -.344E+03 -.134E+03   0.122E+02 0.344E+03 0.138E+03   0.823E+01 -.281E+00 -.432E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.674E+01 -.567E+01 0.190E+01
   -.606E+02 -.258E+03 -.143E+03   0.641E+02 0.257E+03 0.143E+03   -.341E+01 0.934E+00 0.648E+00
   0.142E+03 0.342E+02 -.531E+02   -.142E+03 -.305E+02 0.524E+02   -.800E+00 -.388E+01 0.738E+00
   0.900E+02 0.785E+02 -.657E+02   -.872E+02 -.834E+02 0.639E+02   -.299E+01 0.514E+01 0.194E+01
   -.621E+02 -.152E+03 -.140E+02   0.662E+02 0.152E+03 0.101E+02   -.435E+01 -.908E+00 0.417E+01
   0.986E+02 -.708E+02 0.108E+03   -.986E+02 0.714E+02 -.107E+03   0.533E-01 -.584E+00 -.173E+01
   0.907E+02 -.752E+02 0.602E+02   -.907E+02 0.742E+02 -.663E+02   -.693E-01 0.996E+00 0.632E+01
   -.466E+02 -.472E+01 -.814E+02   0.465E+02 0.597E+01 0.875E+02   0.165E+00 -.129E+01 -.635E+01
   -.118E+03 0.695E+02 -.812E+02   0.118E+03 -.701E+02 0.796E+02   0.659E-01 0.602E+00 0.164E+01
   -.539E+02 0.770E+02 -.141E+03   0.569E+02 -.736E+02 0.139E+03   -.311E+01 -.356E+01 0.236E+01
   0.113E+03 0.115E+03 0.122E+03   -.117E+03 -.116E+03 -.119E+03   0.454E+01 0.105E+01 -.381E+01
   -.909E+02 -.564E+02 0.110E+03   0.881E+02 0.613E+02 -.108E+03   0.297E+01 -.517E+01 -.207E+01
   -.185E+02 0.133E+03 0.966E+02   0.179E+02 -.131E+03 -.997E+02   0.544E+00 -.299E+01 0.328E+01
   -.138E+03 -.367E+02 0.483E+02   0.137E+03 0.330E+02 -.476E+02   0.775E+00 0.386E+01 -.800E+00
   0.595E+02 -.789E+02 0.121E+03   -.624E+02 0.753E+02 -.118E+03   0.301E+01 0.371E+01 -.241E+01
   0.114E+02 -.143E+03 -.116E+03   -.108E+02 0.140E+03 0.120E+03   -.663E+00 0.311E+01 -.346E+01
   -.177E+03 0.257E+02 -.228E+03   0.192E+03 -.598E+02 0.235E+03   -.142E+02 0.342E+02 -.662E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.240E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.713E+02 -.139E+03 0.268E+03   0.963E+02 0.133E+03 -.283E+03   -.251E+02 0.573E+01 0.148E+02
   0.259E+03 0.413E+02 0.316E+03   -.265E+03 -.288E+02 -.338E+03   0.555E+01 -.126E+02 0.218E+02
   0.555E+01 -.964E+02 -.246E+03   0.204E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.142E+02
   0.301E+02 -.365E+02 -.159E+03   -.386E+02 0.390E+02 0.162E+03   0.853E+01 -.260E+01 -.327E+01
   0.179E+03 -.277E+02 0.209E+03   -.193E+03 0.618E+02 -.215E+03   0.142E+02 -.342E+02 0.683E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.239E+03 -.120E+03   0.181E+02 -.161E+02 -.159E+01
   -.209E+03 -.920E+02 -.124E+03   0.215E+03 0.794E+02 0.146E+03   -.622E+01 0.127E+02 -.217E+02
   -.533E+02 -.900E+02 0.239E+03   0.712E+02 0.717E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.796E+02 0.652E+02 -.267E+03   -.984E+02 -.476E+02 0.290E+03   0.189E+02 -.176E+02 -.229E+02
   -.193E+02 0.127E+03 0.295E+03   -.703E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.454E+02 0.133E+03 -.230E+03   -.704E+02 -.128E+03 0.245E+03   0.251E+02 -.589E+01 -.156E+02
   -.601E+01 0.538E+02 0.142E+03   0.142E+02 -.572E+02 -.146E+03   -.820E+01 0.338E+01 0.453E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.916E+02 0.152E+03 0.220E+03   0.708E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.244E+02   0.137E+03 0.229E+03 -.120E+02   0.136E+02 -.191E+02 -.125E+02
   -.995E+02 -.921E+02 -.211E+03   0.984E+02 0.919E+02 0.225E+03   0.113E+01 0.230E+00 -.140E+02
   0.410E+03 -.702E+02 0.173E+03   -.439E+03 0.560E+02 -.175E+03   0.286E+02 0.142E+02 0.282E+01
   -.100E+03 0.317E+03 0.223E+02   0.123E+03 -.329E+03 -.872E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.336E+03 0.143E+03   0.325E+03 0.365E+03 -.139E+03   -.767E+01 -.289E+02 -.476E+01
   0.369E+03 0.845E+01 0.518E+02   -.397E+03 -.273E+02 -.399E+02   0.276E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.120E+01
   0.472E+03 0.568E+02 -.127E+03   -.495E+03 -.615E+02 0.135E+03   0.235E+02 0.465E+01 -.783E+01
   -.234E+02 0.370E+03 -.167E+03   0.407E+02 -.387E+03 0.193E+03   -.174E+02 0.169E+02 -.257E+02
   0.772E+02 -.328E+03 0.182E+02   -.997E+02 0.340E+03 -.324E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.315E+01 0.343E+02   0.368E+03 0.700E+01 -.422E+02   -.223E+02 -.387E+01 0.791E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.369E+02 -.127E+02 -.894E+00
   0.221E+02 -.363E+03 0.146E+03   -.400E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.695E+02 -.188E+03   0.445E+03 -.552E+02 0.191E+03   -.288E+02 -.144E+02 -.309E+01
   -.374E+03 0.191E+02 -.176E+02   0.401E+03 0.382E+00 0.649E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.298E+03 -.151E+01   -.387E+03 -.327E+03 -.344E+01   0.731E+01 0.291E+02 0.497E+01
   0.133E+03 0.203E+03 -.416E+02   -.120E+03 -.222E+03 0.290E+02   -.133E+02 0.192E+02 0.127E+02
   0.881E+02 0.124E+03 0.179E+03   -.866E+02 -.124E+03 -.192E+03   -.148E+01 0.319E+00 0.132E+02
   0.986E+02 -.324E+03 -.263E+03   -.785E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.888E+02 -.283E+03 -.391E+03   0.940E+02 0.296E+03 0.411E+03   -.513E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.267E+02 -.133E+02 -.200E+02
   0.248E+02 0.165E+03 0.365E+03   -.489E+02 -.171E+03 -.392E+03   0.242E+02 0.619E+01 0.266E+02
   0.170E+02 -.227E+03 0.411E+03   -.149E+02 0.224E+03 -.441E+03   -.214E+01 0.290E+01 0.301E+02
   0.645E+01 0.261E+03 -.303E+03   -.917E+01 -.258E+03 0.333E+03   0.274E+01 -.283E+01 -.298E+02
   -.112E+03 0.294E+03 0.223E+03   0.914E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.498E+02 -.414E+03   -.193E+03 0.591E+02 0.435E+03   0.552E+01 -.931E+01 -.205E+02
   -.173E+03 0.788E+02 0.368E+03   0.179E+03 -.883E+02 -.388E+03   -.658E+01 0.950E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.494E+02 0.219E+03 0.287E+03   -.243E+02 -.705E+01 -.254E+02
   0.777E+02 0.306E+03 0.374E+03   -.825E+02 -.319E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.381E+02 0.303E+03   -.224E+03 0.627E+02 -.319E+03   -.271E+01 -.246E+02 0.165E+02
   -.313E+02 -.814E+02 -.324E+03   0.226E+02 0.600E+02 0.342E+03   0.869E+01 0.214E+02 -.175E+02
   0.134E+03 -.706E+00 0.261E+03   -.124E+03 0.210E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.957E+01 -.524E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.966E+02 0.118E+03 0.400E+03   0.116E+02 0.496E+01 -.212E+02
   -.244E+03 0.491E+02 -.275E+03   0.241E+03 -.735E+02 0.292E+03   0.265E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.829E+01
   0.162E+03 -.397E+03 0.632E+02   -.168E+03 0.418E+03 -.660E+02   0.622E+01 -.206E+02 0.281E+01
   0.142E+03 0.268E+03 -.200E+02   -.143E+03 -.283E+03 -.185E+01   0.130E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.136E+03   0.219E+03 0.139E+03 0.131E+03   -.979E+01 -.412E+01 0.481E+01
   0.160E+03 0.218E+03 -.789E+02   -.171E+03 -.222E+03 0.541E+02   0.109E+02 0.360E+01 0.248E+02
   0.326E+03 0.298E+03 0.694E+02   -.343E+03 -.310E+03 -.789E+02   0.174E+02 0.124E+02 0.953E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.875E+02   -.223E+02 -.157E+00 0.229E+02
   -.388E+03 -.407E+02 -.497E+02   0.410E+03 0.466E+02 0.260E+02   -.222E+02 -.594E+01 0.238E+02
   0.914E+02 -.259E+03 -.276E+02   -.978E+02 0.270E+03 -.129E+00   0.636E+01 -.112E+02 0.278E+02
   0.370E+03 0.346E+02 0.667E+02   -.393E+03 -.407E+02 -.431E+02   0.233E+02 0.611E+01 -.237E+02
   0.633E+02 0.233E+03 0.102E+03   -.594E+02 -.243E+03 -.748E+02   -.393E+01 0.105E+02 -.278E+02
   0.273E+03 0.315E+02 0.198E+03   -.284E+03 -.341E+02 -.194E+03   0.108E+02 0.267E+01 -.481E+01
   0.316E+03 -.346E+02 0.770E+02   -.338E+03 0.346E+02 -.536E+02   0.216E+02 -.199E-01 -.235E+02
   -.325E+03 0.323E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.244E+02 0.205E+02 -.826E+01
   -.171E+03 0.424E+03 -.533E+02   0.177E+03 -.444E+03 0.564E+02   -.626E+01 0.201E+02 -.311E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.810E+02   -.112E+02 -.291E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.977E+01
   -.147E+03 -.270E+03 0.439E+02   0.149E+03 0.284E+03 -.222E+02   -.232E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.319E+01 0.400E+01 -.398E+01   -.711E-12 0.114E-12 0.242E-12   0.323E+01 -.443E+01 0.398E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77414      4.85908     10.20127        -0.006140     -0.007571      0.055812
     -1.24346      2.61262     12.82697         0.002621     -0.003660     -0.007757
      8.15280      9.13027      1.53411         0.000674      0.000455      0.005929
      3.04441      7.86225      7.92265         0.003308      0.000846     -0.003429
      3.87299      3.93766      6.42519        -0.000487      0.002660      0.001573
     -1.21320     10.42328     11.24533         0.001927     -0.004457      0.005637
      4.92630      9.07376      1.39493         0.001766      0.010898      0.001677
      8.10710      1.33962      3.14460        -0.002150      0.002160     -0.004304
      1.97917      2.67296     12.96109         0.003430     -0.003154     -0.010311
     -3.62929     11.62078     13.00830         0.002981     -0.004806     -0.000166
      5.42459      8.93585     12.80383         0.000769      0.002162     -0.001802
      1.48800      2.82518      1.56347        -0.000586     -0.000659      0.003935
     10.54765      0.13263      1.39665        -0.002377      0.002767      0.000693
     -1.46692      5.21326      7.96313        -0.006600      0.001397     -0.008521
      9.63722      3.94007      3.26812         0.002605      0.002728      0.000602
      5.07777      1.10281      3.28607        -0.003424     -0.000204     -0.000317
      1.70565      5.12646     11.18222        -0.002737      0.007274     -0.001439
      8.40675      1.14042      6.23745         0.002936      0.003614     -0.001856
     -1.50414     10.66224      8.16120        -0.004461     -0.005042      0.002729
      5.20214      6.62245      3.15600        -0.003669     -0.004065      0.001394
      1.81545     10.62372     11.08448         0.000151     -0.001218     -0.000867
     -2.73328      7.81634     11.10278        -0.002005     -0.002559     -0.003063
      8.39389      6.58142      6.40307         0.004076     -0.001286      0.004245
     -1.39098      5.06850     11.14957        -0.013045      0.013512     -0.002419
      5.31020      1.31075      6.51344        -0.000047      0.003807     -0.000034
      5.32422      6.64608      6.39259         0.012652     -0.000480      0.015811
     -3.01377      7.90275      8.03602         0.000576     -0.005450     -0.005287
      3.64784      3.87451      3.27794        -0.010210     -0.018515      0.003703
      3.27183      7.88126     11.07022        -0.003768      0.017271      0.002657
      9.91859      3.89110      6.35190         0.009919      0.000718     -0.001025
     -4.05864     11.81417      1.69988        -0.003720      0.006261      0.005726
      1.58205      5.16105      7.93542        -0.012711     -0.000395     -0.018250
      1.59075     10.47502      7.85991         0.000029     -0.001260      0.007766
     -5.07566      8.97591     12.96340         0.003248     -0.001881     -0.008545
      8.31658      6.68935      3.21784         0.004931     -0.011928      0.000213
     10.95344     -0.06590     12.68961        -0.003708     -0.001096     -0.007874
     11.99050      2.78291      1.41294        -0.003371      0.007387      0.001141
     11.92075      1.27711      1.54001        -0.002906     -0.007013      0.006076
     -1.34310      8.79728     11.08164        -0.001369      0.002119      0.001516
      0.02751      5.38278     11.60252         0.009870     -0.000097      0.010003
     -1.93263      6.85868      7.68362         0.003433     -0.015331     -0.018425
      2.14035      6.56207      7.52964         0.011672     -0.003514     -0.009478
      6.77367      1.52463      6.83228         0.011083      0.000831      0.008360
      5.17274     10.61454     12.31240         0.002542     -0.010430     -0.005666
      6.58525      9.14841      1.54408         0.008493      0.003404      0.003785
     -5.00608     10.48263     12.84069         0.003360      0.006445     -0.005528
      8.23861      2.96914      3.27529         0.001263      0.000122      0.000888
      4.78025      5.23915      6.79381        -0.006619     -0.002947      0.016270
      4.41669      2.67003      2.81250        -0.006226     -0.001168      0.000639
      2.47538      9.05633     11.56312         0.004641     -0.001094     -0.001153
      0.12411     10.27644      7.54696        -0.007701     -0.002857      0.002284
      8.84607      4.93963      6.71480         0.001451      0.009214      0.005193
      0.32573      2.57890     12.78709        -0.009384      0.000489     -0.014671
      1.74077      1.15062      2.06883        -0.001956      0.003906      0.004587
      6.89416      6.37828      2.78277        -0.018805     -0.002333     -0.007060
     10.97636      3.52542      2.24115        -0.003278      0.005785     -0.006319
     -2.26712     10.90836     12.33601        -0.000664     -0.002032      0.004738
     -1.86222      3.74381     11.81812        -0.001008     -0.011122     -0.005137
     11.15972      4.11793      7.21493         0.011331     -0.001833      0.003443
      4.46086      7.69311      7.14658        -0.001854     -0.004042      0.010443
      4.69380      0.17628      7.29189        -0.004761     -0.009972      0.005963
      4.71157      7.92554     11.52799         0.006097     -0.001672      0.000109
      4.45118      7.89243      2.36410        -0.001551     -0.005645      0.014428
     -2.93201     11.78964      2.72126         0.002779      0.003161      0.007696
     -4.24058      7.68371      7.15015        -0.009794     -0.000262     -0.007632
      2.45883      3.84338     11.96400         0.012791     -0.006430     -0.002443
      2.20994      3.84903      2.81658        -0.002330     -0.003766      0.000475
      3.06165     11.76155     11.54634        -0.002303      0.000941     -0.002818
      8.78410      8.01410      2.54672         0.000661      0.011711     -0.008846
      2.20792     11.62540      7.10667         0.007458      0.008526     -0.007296
      2.44812      4.11320      7.19060         0.006240      0.006627      0.008707
     -4.06972      8.23011     12.12954        -0.004021      0.005335     -0.000358
      9.18135      0.83553      2.07751         0.000661      0.003107     -0.001694
     -0.20714      3.22892      1.65422         0.004526      0.001338     -0.000275
      0.27568     10.83755     11.70510         0.002821     -0.002501     -0.000065
     -2.35316      6.15112     11.56526         0.003162     -0.003281      0.002346
      0.19120      5.05104      7.38466         0.005891      0.005305     -0.007425
      2.32448      9.16405      7.33175         0.005935     -0.006296      0.004187
      4.57252      2.62829      7.01633         0.001299      0.000357     -0.000863
      7.11938      8.53037     12.73260        -0.006692      0.001168     -0.003756
      4.33714     10.46827      1.86520         0.000123     -0.000659      0.002988
      2.59886      1.28412     12.52078         0.004699     -0.000824     -0.008813
      9.27229      5.60501      2.79320        -0.004011     -0.001977     -0.004961
      6.71928      6.77008      6.92379        -0.000398     -0.005399      0.006970
      6.62590      0.90480      2.67919        -0.001583      0.004811     -0.008709
     -2.48027      9.28582      7.72803         0.011280      0.009569      0.000571
      2.60114      6.58804     11.44551        -0.012692     -0.004723      0.016535
      4.35120      5.14183      2.88830         0.005366      0.017475     -0.012998
     11.74730      1.24859     12.39780         0.008652      0.008842     -0.009305
     -4.87523     10.51161      1.96962        -0.004443     -0.008334      0.003911
      9.38564      2.51191      6.68048        -0.008846     -0.008120     -0.006441
     11.75502      3.04971     14.37787         0.005162     -0.004509     -0.009679
     -1.50944     11.08583      9.79017        -0.000658     -0.000514     -0.003925
     -1.43007      4.81654      9.64777         0.002312      0.013653     -0.016589
      3.32170      7.94437      9.48721        -0.012285     -0.010091      0.003646
      5.01290      1.19125      5.04374         0.004662      0.003103     -0.005703
      4.72352      8.61737     14.31371         0.001643      0.000789     -0.001761
     -3.50182     11.80239      0.30221        -0.006274      0.000802      0.000192
     10.32004      4.04717      4.89255        -0.002224      0.002556     -0.010835
      5.16106      6.85582      4.92348        -0.009002     -0.010962     -0.011611
     -3.43946      7.72845      9.48649         0.008819     -0.009965      0.002686
      1.69335      4.94619      9.40875        -0.000853      0.018746      0.002271
      3.57898      3.85957      4.86241         0.004186      0.007869      0.011421
     10.41810     -0.04705     14.09547         0.003552      0.007885      0.005893
     -4.82119      8.70550     -0.00820         0.004690      0.005754      0.007443
      8.40596      0.70887      4.61211        -0.009719     -0.002484      0.001724
      1.89269     10.56039      9.33081         0.003109     -0.004203     -0.003426
      2.15944      3.15466      0.03915        -0.004117     -0.003246      0.004658
      8.38002      6.94917      4.71571        -0.000769     -0.006328      0.004639
 -----------------------------------------------------------------------------------
    total drift:                                0.037437     -0.432903      0.003830


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65568371 eV

  energy  without entropy=    -1006.65568371  energy(sigma->0) =    -1006.65568371
 
 d Force = 0.4414717E-05[ 0.146E-06, 0.868E-05]  d Energy = 0.2245686E-04-0.180E-04
 d Force =-0.2220355E-01[-0.222E-01,-0.222E-01]  d Ewald  =-0.1977065E-01-0.243E-02


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


    POTLOK:  cpu time      2.3940: real time      2.4009


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


 stress matrix after NEB project (eV)
      0.43094      0.06201      0.02104
      0.06389      0.44531     -0.05739
      0.02339     -0.06121      0.29878
  FORCES: max atom, RMS     0.056657    0.012492
  FORCE total and by dimension    0.130416    0.055812
  Stress total and by dimension    0.699459    0.445310


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


    WAVPRE:  cpu time      0.0202: real time      0.0204
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46224.52 KBytes
  max/ min on nodes  :       1780.20       1028.22

    ORTHCH:  cpu time      0.1658: real time      0.1662
    POTLOK:  cpu time      2.3445: real time      2.3509
    EDDIAG:  cpu time      0.5189: real time      0.5205
     LOOP+:  cpu time     29.9680: real time     30.0480


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.9275: real time      2.9361
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9351: real time      2.9436

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.1384596E-03  (-0.7657737E-02)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994288 magnetization      -0.0692657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64012.05987253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82839406
  PAW double counting   =     84537.37323769   -91970.54251942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.92433013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65582626 eV

  energy without entropy =    -1006.65582626  energy(sigma->0) =    -1006.65582626


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




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


    TRIAL :  cpu time      3.2810: real time      3.2902
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.2829: real time      3.2925

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.2107175E-03  (-0.2107162E-03)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994288 magnetization      -0.0692657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64012.05987253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82839406
  PAW double counting   =     84537.37323769   -91970.54251942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.92454085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65603698 eV

  energy without entropy =    -1006.65603698  energy(sigma->0) =    -1006.65603698


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




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


    TRIAL :  cpu time      2.7766: real time      2.7846
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7777: real time      2.7860

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.1337739E-04  (-0.1337710E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994288 magnetization      -0.0692657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64012.05987253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82839406
  PAW double counting   =     84537.37323769   -91970.54251942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.92455423
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65605035 eV

  energy without entropy =    -1006.65605035  energy(sigma->0) =    -1006.65605035


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      2.3546: real time      2.3611
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.3557: real time      2.3626

 eigenvalue-minimisations  :  1890
 total energy-change (2. order) :-0.1364999E-05  (-0.1366708E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2994288 magnetization      -0.0692657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64012.05987253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82839406
  PAW double counting   =     84537.37323769   -91970.54251942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.92455559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65605172 eV

  energy without entropy =    -1006.65605172  energy(sigma->0) =    -1006.65605172


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9249: real time      1.9305
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1509: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      2.0772: real time      2.0832

 eigenvalue-minimisations  :  1460
 total energy-change (2. order) :-0.2682063E-06  (-0.2672921E-06)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2959064 magnetization      -0.0691692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64012.05987253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82839406
  PAW double counting   =     84537.37323769   -91970.54251942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.92455586
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65605199 eV

  energy without entropy =    -1006.65605199  energy(sigma->0) =    -1006.65605199


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4693
    SETDIJ:  cpu time      1.7593: real time      1.7639
    TRIAL :  cpu time      1.8465: real time      1.8521
    CORREC:  cpu time      3.2912: real time      3.2998
    CHARGE:  cpu time      0.1566: real time      0.1570
    --------------------------------------------
      LOOP:  cpu time      7.5221: real time      7.5432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5302032E-03  (-0.8042513E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2936005 magnetization      -0.0692293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64019.11542035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.22409296
  PAW double counting   =     84520.31547939   -91953.18561041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21767.56332745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65552178 eV

  energy without entropy =    -1006.65552178  energy(sigma->0) =    -1006.65552178


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4673
    SETDIJ:  cpu time      1.8595: real time      1.8640
    TRIAL :  cpu time      1.9221: real time      1.9273
    CORREC:  cpu time      3.2515: real time      3.2598
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6526: real time      7.6726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8968195E-04  (-0.8991466E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2924380 magnetization      -0.0692179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64018.55778913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.19905756
  PAW double counting   =     84520.01971619   -91952.68392606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21768.30193411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65561147 eV

  energy without entropy =    -1006.65561147  energy(sigma->0) =    -1006.65561147


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




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


    POTLOK:  cpu time      0.4618: real time      0.4630
    SETDIJ:  cpu time      1.8783: real time      1.8829
    TRIAL :  cpu time      1.8394: real time      1.8446
    CORREC:  cpu time      3.2249: real time      3.2331
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5572: real time      7.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7937875E-04  (-0.1428845E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2909133 magnetization      -0.0692072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64017.20043682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.11091602
  PAW double counting   =     84522.54189996   -91955.33330218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.44403190
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65569084 eV

  energy without entropy =    -1006.65569084  energy(sigma->0) =    -1006.65569084


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4630: real time      0.4642
    SETDIJ:  cpu time      1.8792: real time      1.8837
    TRIAL :  cpu time      1.9964: real time      2.0019
    CORREC:  cpu time      3.2787: real time      3.2871
    CHARGE:  cpu time      0.1524: real time      0.1528
    --------------------------------------------
      LOOP:  cpu time      7.7709: real time      7.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2064146E-05  (-0.2002995E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2873026 magnetization      -0.0692180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64016.97249989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.09453505
  PAW double counting   =     84523.27247011   -91956.07819771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.64126455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65569291 eV

  energy without entropy =    -1006.65569291  energy(sigma->0) =    -1006.65569291


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4621
    SETDIJ:  cpu time      1.8584: real time      1.8630
    TRIAL :  cpu time      1.8392: real time      1.8443
    CORREC:  cpu time      3.3023: real time      3.3106
    CHARGE:  cpu time      0.1823: real time      0.1828
    --------------------------------------------
      LOOP:  cpu time      7.6444: real time      7.6640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7720882E-05  (-0.1072213E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2870881 magnetization      -0.0692229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64016.41388359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.06061770
  PAW double counting   =     84524.26244143   -91956.99701491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.23712534
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65570063 eV

  energy without entropy =    -1006.65570063  energy(sigma->0) =    -1006.65570063


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8620: real time      1.8665
    TRIAL :  cpu time      1.8875: real time      1.8927
    CORREC:  cpu time      3.2173: real time      3.2254
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.5835: real time      7.6030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171768E-04  (-0.2624055E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2876644 magnetization      -0.0693055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64016.17114570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.04359645
  PAW double counting   =     84525.00841219   -91957.81470270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.39113666
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65571235 eV

  energy without entropy =    -1006.65571235  energy(sigma->0) =    -1006.65571235


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4645
    SETDIJ:  cpu time      1.8466: real time      1.8511
    TRIAL :  cpu time      1.8662: real time      1.8714
    CORREC:  cpu time      3.3094: real time      3.3181
    CHARGE:  cpu time      0.1520: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.6387: real time      7.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3124776E-04  (-0.2647385E-04)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2883134 magnetization      -0.0692965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64014.92412358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.96754993
  PAW double counting   =     84527.25978430   -91960.26409283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.36412550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65574360 eV

  energy without entropy =    -1006.65574360  energy(sigma->0) =    -1006.65574360


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




--------------------------------------- Iteration      8(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4895
    SETDIJ:  cpu time      1.9008: real time      1.9064
    TRIAL :  cpu time      2.0293: real time      2.0355
    CORREC:  cpu time      3.2821: real time      3.2905
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.8533: real time      7.8781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2479061E-04  (-0.9359055E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2890786 magnetization      -0.0692936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64015.01894604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97249243
  PAW double counting   =     84527.21465758   -91960.23742537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.25581107
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65576839 eV

  energy without entropy =    -1006.65576839  energy(sigma->0) =    -1006.65576839


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




--------------------------------------- Iteration      8(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4639: real time      0.4650
    SETDIJ:  cpu time      1.8537: real time      1.8582
    TRIAL :  cpu time      1.8697: real time      1.8747
    CORREC:  cpu time      3.2351: real time      3.2455
    EDDIAG:  cpu time      0.5493: real time      0.5506
    CHARGE:  cpu time      0.1834: real time      0.1838
    --------------------------------------------
      LOOP:  cpu time      8.1558: real time      8.1788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7768336E-05  (-0.7573587E-05)
 number of electron     771.0000198 magnetization       1.0000001
 augmentation part      164.2903606 magnetization      -0.0693025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       982.55434716
  Ewald energy   TEWEN  =     -5558.16192469
  -Hartree energ DENC   =    -64015.11013510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97853059
  PAW double counting   =     84527.01619613   -91960.02733906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21771.18229278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1006.65577615 eV

  energy without entropy =    -1006.65577615  energy(sigma->0) =    -1006.65577615


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


  average scaling for gradient   0.5369


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -86.2871       2 -53.6500       3 -53.6168       4 -55.0361       5 -55.0144
       6 -50.9697       7 -51.6213       8 -50.9730       9 -51.7346      10-104.4038
      11-105.3253      12-105.3314      13-104.3923      14-106.1928      15-105.1935
      16-105.2150      17-105.8171      18-105.2449      19-105.2627      20-105.6846
      21-105.1989      22-105.2000      23-106.1670      24 -85.3713      25 -85.4072
      26 -86.4971      27 -84.9199      28 -85.4691      29 -85.5373      30 -84.9282
      31 -84.9597      32 -86.5282      33 -85.4245      34 -84.9225      35 -85.3363
      36 -84.9333      37 -84.9156      38-124.8077      39-123.2553      40-125.5220
      41-125.3772      42-127.4313      43-125.4107      44-125.0549      45-124.8984
      46-124.8242      47-123.2381      48-127.3864      49-125.3968      50-125.4153
      51-125.4310      52-125.3773      53-124.9546      54-125.0858      55-125.4891
      56-125.1061      57-123.0092      58-126.1870      59-125.3226      60-127.2973
      61-125.3399      62-125.4219      63-123.6562      64-125.0215      65-125.3136
      66-123.8774      67-125.3443      68-124.9867      69-126.1773      70-125.3529
      71-127.3035      72-125.1103      73-122.9715      74-125.1016      75-123.1481
      76-125.2845      77-126.2751      78-126.7280      79-126.7148      80-125.1302
      81-123.2593      82-123.3216      83-125.2501      84-126.2703      85-123.1719
      86-125.1045      87-125.6882      88-125.5741      89-126.0082      90-126.0122
      91-125.1094      92-125.9233      93-123.1899      94-125.6638      95-126.9512
      96-125.4654      97-123.5550      98-124.8919      99-125.0243     100-126.2794
     101-125.0063     102-126.3526     103-126.9070     104-124.8444     105-125.9204
     106-123.1807     107-125.4948     108-123.6185     109-125.6362
 
 
 
 E-fermi :   0.2887     XC(G=0):  -6.6119     alpha+bet : -6.0364

 Fermi energy:         0.2887222400

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9882      1.00000
      2    -140.9649      1.00000
      3    -139.5964      1.00000
      4    -139.5601      1.00000
      5    -137.6711      1.00000
      6    -137.5560      1.00000
      7    -136.9077      1.00000
      8    -136.9017      1.00000
      9    -113.5224      1.00000
     10    -107.0182      1.00000
     11    -106.9916      1.00000
     12    -106.6415      1.00000
     13    -106.5086      1.00000
     14    -106.1558      1.00000
     15    -106.1496      1.00000
     16    -106.0866      1.00000
     17    -106.0701      1.00000
     18    -106.0365      1.00000
     19    -106.0208      1.00000
     20    -106.0191      1.00000
     21    -106.0189      1.00000
     22    -105.2245      1.00000
     23    -105.2132      1.00000
     24     -95.2319      1.00000
     25     -95.2108      1.00000
     26     -95.2081      1.00000
     27     -95.1886      1.00000
     28     -95.1825      1.00000
     29     -95.1603      1.00000
     30     -93.8258      1.00000
     31     -93.8244      1.00000
     32     -93.7936      1.00000
     33     -93.7905      1.00000
     34     -93.7875      1.00000
     35     -93.7585      1.00000
     36     -91.9376      1.00000
     37     -91.8654      1.00000
     38     -91.8557      1.00000
     39     -91.8228      1.00000
     40     -91.7492      1.00000
     41     -91.7401      1.00000
     42     -91.1338      1.00000
     43     -91.1291      1.00000
     44     -91.1214      1.00000
     45     -91.1148      1.00000
     46     -91.1137      1.00000
     47     -91.1092      1.00000
     48     -69.4910      1.00000
     49     -69.4419      1.00000
     50     -69.4300      1.00000
     51     -66.7659      1.00000
     52     -66.7433      1.00000
     53     -66.7427      1.00000
     54     -66.7309      1.00000
     55     -66.7150      1.00000
     56     -66.7033      1.00000
     57     -66.4163      1.00000
     58     -66.3741      1.00000
     59     -66.3190      1.00000
     60     -66.2823      1.00000
     61     -66.2416      1.00000
     62     -66.1858      1.00000
     63     -65.9069      1.00000
     64     -65.9007      1.00000
     65     -65.8943      1.00000
     66     -65.8883      1.00000
     67     -65.8514      1.00000
     68     -65.8483      1.00000
     69     -65.8448      1.00000
     70     -65.8286      1.00000
     71     -65.8241      1.00000
     72     -65.8080      1.00000
     73     -65.8050      1.00000
     74     -65.7877      1.00000
     75     -65.7837      1.00000
     76     -65.7741      1.00000
     77     -65.7720      1.00000
     78     -65.7719      1.00000
     79     -65.7679      1.00000
     80     -65.7679      1.00000
     81     -65.7637      1.00000
     82     -65.7563      1.00000
     83     -65.7086      1.00000
     84     -65.7051      1.00000
     85     -65.7045      1.00000
     86     -65.6871      1.00000
     87     -64.9953      1.00000
     88     -64.9860      1.00000
     89     -64.9580      1.00000
     90     -64.9461      1.00000
     91     -64.9068      1.00000
     92     -64.8943      1.00000
     93     -26.1470      1.00000
     94     -25.8062      1.00000
     95     -25.1745      1.00000
     96     -25.0359      1.00000
     97     -24.8299      1.00000
     98     -24.7893      1.00000
     99     -24.7847      1.00000
    100     -24.7711      1.00000
    101     -24.4267      1.00000
    102     -24.4051      1.00000
    103     -24.3171      1.00000
    104     -24.2475      1.00000
    105     -24.2404      1.00000
    106     -24.2117      1.00000
    107     -24.1541      1.00000
    108     -23.8453      1.00000
    109     -23.7086      1.00000
    110     -23.3701      1.00000
    111     -23.1321      1.00000
    112     -23.0922      1.00000
    113     -23.0385      1.00000
    114     -23.0089      1.00000
    115     -22.9428      1.00000
    116     -22.9122      1.00000
    117     -22.8963      1.00000
    118     -22.8369      1.00000
    119     -22.4071      1.00000
    120     -22.4005      1.00000
    121     -22.3053      1.00000
    122     -22.2687      1.00000
    123     -22.2233      1.00000
    124     -22.2011      1.00000
    125     -22.1759      1.00000
    126     -22.1668      1.00000
    127     -22.1585      1.00000
    128     -22.1519      1.00000
    129     -22.1288      1.00000
    130     -22.0794      1.00000
    131     -22.0526      1.00000
    132     -22.0300      1.00000
    133     -21.9800      1.00000
    134     -21.9396      1.00000
    135     -21.9159      1.00000
    136     -21.7953      1.00000
    137     -21.7834      1.00000
    138     -21.7750      1.00000
    139     -21.7686      1.00000
    140     -21.7226      1.00000
    141     -21.6999      1.00000
    142     -21.6986      1.00000
    143     -21.6615      1.00000
    144     -21.6452      1.00000
    145     -21.6142      1.00000
    146     -21.6094      1.00000
    147     -21.6053      1.00000
    148     -21.5879      1.00000
    149     -21.4744      1.00000
    150     -21.4385      1.00000
    151     -20.5366      1.00000
    152     -20.4959      1.00000
    153     -20.4847      1.00000
    154     -20.4238      1.00000
    155     -19.9370      1.00000
    156     -19.8223      1.00000
    157     -19.6265      1.00000
    158     -19.5624      1.00000
    159     -19.3645      1.00000
    160     -19.3571      1.00000
    161     -19.2837      1.00000
    162     -19.2737      1.00000
    163     -19.1897      1.00000
    164     -19.1423      1.00000
    165     -14.7490      1.00000
    166     -13.8383      1.00000
    167     -13.5257      1.00000
    168     -13.1151      1.00000
    169     -12.9954      1.00000
    170     -12.7858      1.00000
    171     -12.5067      1.00000
    172     -12.4946      1.00000
    173     -12.0365      1.00000
    174     -11.9276      1.00000
    175     -11.9088      1.00000
    176     -11.7489      1.00000
    177     -11.6554      1.00000
    178     -11.6039      1.00000
    179     -11.3980      1.00000
    180     -11.3945      1.00000
    181     -11.0841      1.00000
    182     -10.8187      1.00000
    183     -10.4965      1.00000
    184     -10.4224      1.00000
    185     -10.3927      1.00000
    186     -10.2741      1.00000
    187     -10.2135      1.00000
    188     -10.0392      1.00000
    189      -9.9780      1.00000
    190      -9.9303      1.00000
    191      -9.7469      1.00000
    192      -9.7226      1.00000
    193      -9.6420      1.00000
    194      -9.6045      1.00000
    195      -9.5668      1.00000
    196      -9.5342      1.00000
    197      -9.5015      1.00000
    198      -9.4816      1.00000
    199      -9.3569      1.00000
    200      -9.3291      1.00000
    201      -9.2987      1.00000
    202      -9.2056      1.00000
    203      -9.0780      1.00000
    204      -9.0513      1.00000
    205      -8.9800      1.00000
    206      -8.9118      1.00000
    207      -8.8775      1.00000
    208      -8.8555      1.00000
    209      -8.8003      1.00000
    210      -8.7421      1.00000
    211      -8.6622      1.00000
    212      -8.6424      1.00000
    213      -8.5417      1.00000
    214      -8.5328      1.00000
    215      -8.5084      1.00000
    216      -8.4830      1.00000
    217      -8.3817      1.00000
    218      -8.3300      1.00000
    219      -8.3210      1.00000
    220      -8.2946      1.00000
    221      -8.2144      1.00000
    222      -8.2009      1.00000
    223      -8.0986      1.00000
    224      -7.9939      1.00000
    225      -7.9032      1.00000
    226      -7.8854      1.00000
    227      -7.7868      1.00000
    228      -7.5491      1.00000
    229      -7.4591      1.00000
    230      -7.4280      1.00000
    231      -7.3933      1.00000
    232      -7.1520      1.00000
    233      -7.1002      1.00000
    234      -7.0336      1.00000
    235      -7.0111      1.00000
    236      -6.9696      1.00000
    237      -6.9361      1.00000
    238      -6.9106      1.00000
    239      -6.8183      1.00000
    240      -6.7707      1.00000
    241      -6.7195      1.00000
    242      -6.6798      1.00000
    243      -6.6109      1.00000
    244      -6.5550      1.00000
    245      -6.5329      1.00000
    246      -6.4415      1.00000
    247      -6.4262      1.00000
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    250      -6.3280      1.00000
    251      -6.3011      1.00000
    252      -6.2877      1.00000
    253      -6.2735      1.00000
    254      -6.2083      1.00000
    255      -6.1696      1.00000
    256      -6.1471      1.00000
    257      -6.1280      1.00000
    258      -6.0783      1.00000
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    260      -6.0548      1.00000
    261      -5.9941      1.00000
    262      -5.9852      1.00000
    263      -5.9750      1.00000
    264      -5.9343      1.00000
    265      -5.9175      1.00000
    266      -5.8628      1.00000
    267      -5.8462      1.00000
    268      -5.8272      1.00000
    269      -5.7961      1.00000
    270      -5.7749      1.00000
    271      -5.7515      1.00000
    272      -5.7056      1.00000
    273      -5.6907      1.00000
    274      -5.6661      1.00000
    275      -5.6505      1.00000
    276      -5.6475      1.00000
    277      -5.6270      1.00000
    278      -5.6147      1.00000
    279      -5.5923      1.00000
    280      -5.5769      1.00000
    281      -5.5647      1.00000
    282      -5.5433      1.00000
    283      -5.4954      1.00000
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    286      -5.4136      1.00000
    287      -5.3625      1.00000
    288      -5.3557      1.00000
    289      -5.3311      1.00000
    290      -5.3006      1.00000
    291      -5.2659      1.00000
    292      -5.2492      1.00000
    293      -5.2271      1.00000
    294      -5.2004      1.00000
    295      -5.1860      1.00000
    296      -5.1563      1.00000
    297      -5.1290      1.00000
    298      -5.1177      1.00000
    299      -5.1061      1.00000
    300      -5.0921      1.00000
    301      -5.0346      1.00000
    302      -5.0064      1.00000
    303      -5.0010      1.00000
    304      -4.9442      1.00000
    305      -4.9348      1.00000
    306      -4.9084      1.00000
    307      -4.8836      1.00000
    308      -4.8614      1.00000
    309      -4.8472      1.00000
    310      -4.8079      1.00000
    311      -4.8017      1.00000
    312      -4.7191      1.00000
    313      -4.5809      1.00000
    314      -4.5176      1.00000
    315      -4.4769      1.00000
    316      -4.4612      1.00000
    317      -4.3925      1.00000
    318      -4.3398      1.00000
    319      -4.3085      1.00000
    320      -4.2317      1.00000
    321      -4.1995      1.00000
    322      -4.1748      1.00000
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    324      -4.1233      1.00000
    325      -4.1108      1.00000
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    328      -3.9967      1.00000
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    365      -2.9439      1.00000
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    370      -2.7708      1.00000
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    375      -2.0106      1.00000
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    382      -0.2730      1.00000
    383      -0.2608      1.00000
    384      -0.2267      1.00000
    385      -0.2209      1.00000
    386      -0.0534      1.00000
    387       3.2844      0.00000
    388       3.9404      0.00000
    389       3.9761      0.00000
    390       4.1689      0.00000
    391       4.3486      0.00000
    392       4.6553      0.00000
    393       4.7285      0.00000
    394       4.8758      0.00000
    395       4.9178      0.00000
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    397       5.0103      0.00000
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    400       5.4341      0.00000
    401       5.4873      0.00000
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    434       7.0852      0.00000
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    447       7.4166      0.00000
    448       7.4526      0.00000
    449       7.4683      0.00000
    450       7.4718      0.00000
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    452       7.5200      0.00000
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    478       8.2137      0.00000
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    480       8.2743      0.00000
    481       8.3030      0.00000
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    520       9.5812      0.00000
 Fermi energy:         0.2887222400

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9885      1.00000
      2    -140.9643      1.00000
      3    -139.5964      1.00000
      4    -139.5601      1.00000
      5    -137.6709      1.00000
      6    -137.5560      1.00000
      7    -136.9077      1.00000
      8    -136.9018      1.00000
      9    -113.6033      1.00000
     10    -107.0182      1.00000
     11    -106.9916      1.00000
     12    -106.6416      1.00000
     13    -106.5086      1.00000
     14    -106.1558      1.00000
     15    -106.1495      1.00000
     16    -106.0866      1.00000
     17    -106.0701      1.00000
     18    -106.0365      1.00000
     19    -106.0208      1.00000
     20    -106.0191      1.00000
     21    -106.0189      1.00000
     22    -105.2245      1.00000
     23    -105.2132      1.00000
     24     -95.2320      1.00000
     25     -95.2109      1.00000
     26     -95.2081      1.00000
     27     -95.1891      1.00000
     28     -95.1823      1.00000
     29     -95.1602      1.00000
     30     -93.8258      1.00000
     31     -93.8243      1.00000
     32     -93.7936      1.00000
     33     -93.7905      1.00000
     34     -93.7875      1.00000
     35     -93.7586      1.00000
     36     -91.9374      1.00000
     37     -91.8648      1.00000
     38     -91.8554      1.00000
     39     -91.8228      1.00000
     40     -91.7492      1.00000
     41     -91.7401      1.00000
     42     -91.1339      1.00000
     43     -91.1291      1.00000
     44     -91.1214      1.00000
     45     -91.1148      1.00000
     46     -91.1137      1.00000
     47     -91.1092      1.00000
     48     -69.5234      1.00000
     49     -69.5100      1.00000
     50     -69.5028      1.00000
     51     -66.7659      1.00000
     52     -66.7433      1.00000
     53     -66.7427      1.00000
     54     -66.7309      1.00000
     55     -66.7151      1.00000
     56     -66.7033      1.00000
     57     -66.4163      1.00000
     58     -66.3741      1.00000
     59     -66.3191      1.00000
     60     -66.2823      1.00000
     61     -66.2416      1.00000
     62     -66.1858      1.00000
     63     -65.9069      1.00000
     64     -65.9006      1.00000
     65     -65.8942      1.00000
     66     -65.8882      1.00000
     67     -65.8514      1.00000
     68     -65.8483      1.00000
     69     -65.8447      1.00000
     70     -65.8286      1.00000
     71     -65.8241      1.00000
     72     -65.8080      1.00000
     73     -65.8050      1.00000
     74     -65.7877      1.00000
     75     -65.7837      1.00000
     76     -65.7741      1.00000
     77     -65.7720      1.00000
     78     -65.7719      1.00000
     79     -65.7679      1.00000
     80     -65.7679      1.00000
     81     -65.7637      1.00000
     82     -65.7563      1.00000
     83     -65.7086      1.00000
     84     -65.7051      1.00000
     85     -65.7045      1.00000
     86     -65.6871      1.00000
     87     -64.9953      1.00000
     88     -64.9860      1.00000
     89     -64.9580      1.00000
     90     -64.9461      1.00000
     91     -64.9068      1.00000
     92     -64.8943      1.00000
     93     -26.1432      1.00000
     94     -25.8020      1.00000
     95     -25.1709      1.00000
     96     -25.0333      1.00000
     97     -24.8276      1.00000
     98     -24.7883      1.00000
     99     -24.7844      1.00000
    100     -24.7707      1.00000
    101     -24.4266      1.00000
    102     -24.4050      1.00000
    103     -24.3132      1.00000
    104     -24.2472      1.00000
    105     -24.2403      1.00000
    106     -24.2116      1.00000
    107     -24.1541      1.00000
    108     -23.8397      1.00000
    109     -23.7036      1.00000
    110     -23.3647      1.00000
    111     -23.1252      1.00000
    112     -23.0902      1.00000
    113     -23.0295      1.00000
    114     -23.0071      1.00000
    115     -22.9425      1.00000
    116     -22.9120      1.00000
    117     -22.8941      1.00000
    118     -22.8351      1.00000
    119     -22.4046      1.00000
    120     -22.4001      1.00000
    121     -22.2969      1.00000
    122     -22.2682      1.00000
    123     -22.2205      1.00000
    124     -22.2009      1.00000
    125     -22.1750      1.00000
    126     -22.1663      1.00000
    127     -22.1582      1.00000
    128     -22.1498      1.00000
    129     -22.1287      1.00000
    130     -22.0789      1.00000
    131     -22.0522      1.00000
    132     -22.0286      1.00000
    133     -21.9796      1.00000
    134     -21.9396      1.00000
    135     -21.9158      1.00000
    136     -21.7953      1.00000
    137     -21.7833      1.00000
    138     -21.7739      1.00000
    139     -21.7681      1.00000
    140     -21.7219      1.00000
    141     -21.6999      1.00000
    142     -21.6986      1.00000
    143     -21.6615      1.00000
    144     -21.6450      1.00000
    145     -21.6141      1.00000
    146     -21.6094      1.00000
    147     -21.6052      1.00000
    148     -21.5877      1.00000
    149     -21.4744      1.00000
    150     -21.4384      1.00000
    151     -20.5278      1.00000
    152     -20.4945      1.00000
    153     -20.4846      1.00000
    154     -20.4238      1.00000
    155     -19.9277      1.00000
    156     -19.8222      1.00000
    157     -19.6259      1.00000
    158     -19.5624      1.00000
    159     -19.3644      1.00000
    160     -19.3571      1.00000
    161     -19.2837      1.00000
    162     -19.2737      1.00000
    163     -19.1897      1.00000
    164     -19.1423      1.00000
    165     -14.7463      1.00000
    166     -13.8358      1.00000
    167     -13.5222      1.00000
    168     -13.1149      1.00000
    169     -12.9952      1.00000
    170     -12.7825      1.00000
    171     -12.5045      1.00000
    172     -12.4932      1.00000
    173     -12.0362      1.00000
    174     -11.9270      1.00000
    175     -11.9080      1.00000
    176     -11.7476      1.00000
    177     -11.6552      1.00000
    178     -11.6037      1.00000
    179     -11.3977      1.00000
    180     -11.3913      1.00000
    181     -11.0796      1.00000
    182     -10.8155      1.00000
    183     -10.4957      1.00000
    184     -10.4196      1.00000
    185     -10.3909      1.00000
    186     -10.2726      1.00000
    187     -10.2123      1.00000
    188     -10.0358      1.00000
    189      -9.9765      1.00000
    190      -9.9287      1.00000
    191      -9.7455      1.00000
    192      -9.7221      1.00000
    193      -9.6412      1.00000
    194      -9.6035      1.00000
    195      -9.5658      1.00000
    196      -9.5331      1.00000
    197      -9.5004      1.00000
    198      -9.4809      1.00000
    199      -9.3564      1.00000
    200      -9.3284      1.00000
    201      -9.2977      1.00000
    202      -9.2046      1.00000
    203      -9.0767      1.00000
    204      -9.0508      1.00000
    205      -8.9795      1.00000
    206      -8.9094      1.00000
    207      -8.8772      1.00000
    208      -8.8546      1.00000
    209      -8.7992      1.00000
    210      -8.7418      1.00000
    211      -8.6617      1.00000
    212      -8.6396      1.00000
    213      -8.5408      1.00000
    214      -8.5323      1.00000
    215      -8.5079      1.00000
    216      -8.4817      1.00000
    217      -8.3814      1.00000
    218      -8.3299      1.00000
    219      -8.3208      1.00000
    220      -8.2942      1.00000
    221      -8.2138      1.00000
    222      -8.2001      1.00000
    223      -8.0982      1.00000
    224      -7.9938      1.00000
    225      -7.8989      1.00000
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    236      -6.9691      1.00000
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    238      -6.9085      1.00000
    239      -6.8137      1.00000
    240      -6.7679      1.00000
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    250      -6.3275      1.00000
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    255      -6.1650      1.00000
    256      -6.1433      1.00000
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    258      -6.0759      1.00000
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    262      -5.9820      1.00000
    263      -5.9731      1.00000
    264      -5.9305      1.00000
    265      -5.9161      1.00000
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    268      -5.8258      1.00000
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    300      -5.0915      1.00000
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    510       9.2442      0.00000
    511       9.2771      0.00000
    512       9.2893      0.00000
    513       9.3113      0.00000
    514       9.3541      0.00000
    515       9.3794      0.00000
    516       9.4454      0.00000
    517       9.4963      0.00000
    518       9.5286      0.00000
    519       9.5486      0.00000
    520       9.6014      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-80.080  15.949 -16.269  -0.009  -0.022   0.029  -0.007  -0.021
 15.949   3.730  -6.566   0.000   0.007  -0.004  -0.000   0.007
-16.269  -6.566  15.462  -0.000  -0.010   0.007  -0.002  -0.001
 -0.009   0.000  -0.000 -72.921   0.006   0.020 -63.586   0.005
 -0.022   0.007  -0.010   0.006 -72.937  -0.027   0.005 -63.598
  0.029  -0.004   0.007   0.020  -0.027 -72.946   0.017  -0.023
 -0.007  -0.000  -0.002 -63.586   0.005   0.017 -55.500   0.004
 -0.021   0.007  -0.001   0.005 -63.598  -0.023   0.004 -55.510
  0.025  -0.003   0.005   0.017  -0.023 -63.607   0.014  -0.019
  0.003   0.004  -0.017   8.839   0.006   0.011   5.232   0.006
 -0.034  -0.006   0.044   0.006   8.825  -0.017   0.006   5.221
  0.014  -0.003   0.005   0.011  -0.017   8.827   0.009  -0.014
  0.022  -0.004   0.010   0.021   0.000  -0.005   0.018   0.000
  0.006  -0.003   0.005  -0.025  -0.004   0.000  -0.020  -0.004
 -0.002   0.002  -0.004   0.003  -0.028  -0.013   0.003  -0.024
 -0.030   0.007  -0.018   0.000   0.021  -0.024   0.000   0.018
 -0.013   0.002  -0.004   0.004   0.000   0.022   0.004   0.000
 -0.018   0.005  -0.007  -0.016   0.000   0.002  -0.014   0.000
 -0.008   0.002   0.000   0.024   0.001   0.000   0.023   0.000
  0.003  -0.001   0.001  -0.002   0.023   0.009  -0.001   0.023
  0.025  -0.007   0.011   0.000  -0.015   0.022   0.000  -0.013
  0.012  -0.002   0.001  -0.003  -0.001  -0.016  -0.001  -0.001
  0.014  -0.004   0.005   0.010  -0.001   0.003   0.008  -0.001
  0.009   0.001  -0.001  -0.026   0.003  -0.001  -0.024   0.003
 -0.005  -0.001   0.002  -0.001  -0.021  -0.005  -0.001  -0.019
 -0.022   0.005  -0.006  -0.001   0.009  -0.021  -0.001   0.007
 -0.009   0.002  -0.004  -0.001   0.002   0.008  -0.001   0.002
 -0.000  -0.000   0.001  -0.001   0.000   0.001  -0.001   0.000
  0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.001
 -0.000  -0.000   0.001   0.001  -0.001  -0.000   0.001  -0.001
 -0.001  -0.000   0.003   0.001   0.001   0.001   0.001   0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
 -0.001  -0.000   0.002   0.001  -0.001  -0.001   0.001  -0.001
  0.000   0.000  -0.001  -0.001  -0.000  -0.001  -0.001  -0.000
  0.001   0.001  -0.000   0.006  -0.001  -0.008   0.005  -0.001
 -0.001  -0.001   0.000   0.006  -0.007  -0.002   0.006  -0.006
  0.000   0.001  -0.000  -0.001  -0.001   0.002  -0.002  -0.000
  0.001   0.002  -0.001   0.000  -0.001  -0.006  -0.000  -0.001
  0.000  -0.000   0.000   0.002   0.008  -0.002   0.002   0.007
  0.001   0.002  -0.001  -0.001   0.006   0.008  -0.001   0.006
 -0.001  -0.001   0.000   0.008   0.001   0.005   0.007   0.001
 pseudopotential strength for first ion, spin component:           2
-80.027  15.953 -16.307  -0.010  -0.015   0.026  -0.009  -0.013
 15.953   3.760  -6.468   0.001   0.004  -0.003   0.000   0.003
-16.307  -6.468  15.983  -0.004   0.007   0.002  -0.003   0.005
 -0.010   0.001  -0.004 -72.981   0.001   0.006 -63.641   0.001
 -0.015   0.004   0.007   0.001 -72.985  -0.003   0.001 -63.645
  0.026  -0.003   0.002   0.006  -0.003 -72.992   0.006  -0.004
 -0.009   0.000  -0.003 -63.641   0.001   0.006 -55.544   0.001
 -0.013   0.003   0.005   0.001 -63.645  -0.004   0.001 -55.549
  0.022  -0.002   0.003   0.006  -0.004 -63.651   0.006  -0.005
 -0.002   0.003  -0.005   8.722  -0.002  -0.012   5.144  -0.002
 -0.014  -0.003  -0.003  -0.002   8.730   0.021  -0.002   5.153
  0.008  -0.005   0.014  -0.012   0.021   8.728  -0.013   0.022
  0.007   0.006  -0.009   0.019   0.001  -0.006   0.017   0.001
  0.001   0.001  -0.003  -0.018  -0.006   0.001  -0.016  -0.005
  0.001  -0.001   0.003   0.003  -0.025  -0.012   0.002  -0.023
 -0.003  -0.011   0.016   0.001   0.020  -0.021   0.001   0.018
 -0.005  -0.002   0.003   0.005  -0.001   0.021   0.004  -0.001
  0.004  -0.002  -0.010  -0.013  -0.001   0.003  -0.010  -0.001
  0.000  -0.001  -0.000   0.014   0.003  -0.001   0.012   0.003
 -0.002   0.001   0.002  -0.002   0.019   0.008  -0.001   0.017
 -0.012   0.005   0.016  -0.001  -0.013   0.016  -0.001  -0.010
  0.002   0.000   0.002  -0.003   0.001  -0.013  -0.002   0.001
 -0.016  -0.009   0.006   0.002   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.001  -0.002   0.000  -0.001  -0.001
  0.004   0.001  -0.000   0.001  -0.002  -0.001   0.001  -0.001
  0.030   0.013  -0.009   0.000   0.002  -0.001   0.000   0.000
  0.004   0.003  -0.002   0.002  -0.000   0.002   0.001   0.000
 -0.000  -0.000   0.000  -0.002  -0.000   0.005  -0.002  -0.000
  0.000   0.000  -0.000  -0.006   0.004   0.000  -0.005   0.004
 -0.000   0.000   0.000  -0.001   0.001  -0.002  -0.001   0.001
 -0.001  -0.000   0.001  -0.000  -0.001   0.005  -0.000  -0.001
 -0.000  -0.000  -0.000  -0.002  -0.008   0.000  -0.001  -0.006
 -0.001  -0.000   0.001  -0.001  -0.001  -0.006  -0.001  -0.001
  0.000   0.000  -0.001  -0.006  -0.000  -0.002  -0.005   0.000
  0.001   0.000   0.000   0.006   0.001  -0.012   0.006   0.001
 -0.001  -0.000  -0.000   0.013  -0.009   0.000   0.014  -0.010
  0.000   0.000   0.000   0.004  -0.002   0.004   0.004  -0.002
  0.002   0.001   0.001   0.001   0.002  -0.010   0.001   0.002
  0.000   0.000  -0.000   0.004   0.016  -0.003   0.004   0.017
  0.002   0.001   0.001   0.003   0.003   0.012   0.003   0.003
 -0.001  -0.000  -0.000   0.013  -0.000   0.007   0.013  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.002   0.009   0.005   0.000  -0.001   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.009   1.018  -0.001  -0.043   0.147  -0.007   0.047  -0.157   0.007  -0.001   0.004  -0.000  -0.034   0.001   0.001   0.047
  0.005  -0.001   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.043   0.000   1.978  -0.005  -0.001   0.000   0.005   0.002   0.001  -0.000  -0.000   0.020   0.041   0.009   0.003
 -0.001   0.147  -0.000  -0.005   2.000  -0.019   0.006  -0.024   0.020  -0.000   0.001  -0.000   0.003  -0.023   0.015   0.023
  0.000  -0.007   0.000  -0.001  -0.019   1.995   0.002   0.021  -0.020  -0.000  -0.000   0.001  -0.025   0.003  -0.015   0.023
 -0.000   0.047   0.000   0.000   0.006   0.002   0.030  -0.006  -0.003  -0.001   0.000   0.000  -0.022  -0.045  -0.010  -0.003
  0.001  -0.157   0.000   0.005  -0.024   0.021  -0.006   0.056  -0.022   0.000  -0.001   0.001  -0.003   0.025  -0.016  -0.025
 -0.000   0.007  -0.000   0.002   0.020  -0.020  -0.003  -0.022   0.052   0.000   0.001  -0.001   0.027  -0.004   0.016  -0.025
  0.000  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000   0.001   0.001   0.000   0.000
 -0.000   0.004  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.001  -0.000   0.000  -0.000   0.000  -0.001  -0.000   0.001
 -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
 -0.000  -0.034   0.000   0.020   0.003  -0.025  -0.022  -0.003   0.027   0.001   0.000  -0.001   2.003  -0.003  -0.000   0.003
  0.000   0.001  -0.000   0.041  -0.023   0.003  -0.045   0.025  -0.004   0.001  -0.001   0.000  -0.003   2.000  -0.001   0.002
 -0.000   0.001   0.000   0.009   0.015  -0.015  -0.010  -0.016   0.016   0.000  -0.000  -0.000  -0.000  -0.001   2.002  -0.004
  0.000   0.047   0.000   0.003   0.023   0.023  -0.003  -0.025  -0.025   0.000   0.001   0.000   0.003   0.002  -0.004   1.998
  0.000   0.013   0.000   0.014  -0.010   0.030  -0.015   0.011  -0.033   0.000  -0.000   0.001   0.000  -0.002   0.002   0.001
 -0.000  -0.001  -0.000   0.002  -0.000  -0.001  -0.002   0.000   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.000
  0.000  -0.001   0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.004   0.000  -0.001
 -0.000   0.001  -0.000   0.001   0.001  -0.001  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001   0.000  -0.004   0.001
 -0.000   0.001  -0.000  -0.000   0.002  -0.001   0.000  -0.002   0.002  -0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.004
  0.000   0.001   0.000   0.001  -0.000   0.002  -0.001   0.000  -0.002   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.001   0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.002  -0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001   0.001   0.001  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.001   0.001   0.001
  0.000   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001
  0.000   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000  -0.002
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.001
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000
  0.000   0.978  -0.001  -0.036   0.154  -0.036   0.039  -0.168   0.039  -0.001   0.005  -0.001   0.038   0.012  -0.013  -0.064
 -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.036  -0.000  -0.002  -0.007  -0.001  -0.002   0.007  -0.000  -0.001  -0.000  -0.000  -0.011   0.041   0.002   0.003
 -0.000   0.154  -0.000  -0.007   0.022  -0.003   0.007  -0.027   0.006  -0.000   0.000   0.000   0.003  -0.008   0.027  -0.011
 -0.000  -0.036   0.000  -0.001  -0.003  -0.000  -0.000   0.006  -0.004  -0.000   0.000  -0.000  -0.008   0.001   0.007   0.031
 -0.000   0.039  -0.000  -0.002   0.007  -0.000   0.008  -0.007   0.002  -0.000   0.000  -0.000   0.012  -0.045  -0.002  -0.003
  0.000  -0.168   0.000   0.007  -0.027   0.006  -0.007   0.033  -0.008   0.000  -0.001   0.000  -0.003   0.008  -0.030   0.012
  0.000   0.039  -0.000  -0.000   0.006  -0.004   0.002  -0.008   0.009  -0.000   0.000  -0.000   0.009  -0.001  -0.008  -0.034
 -0.000  -0.001   0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.002   0.000   0.000
  0.000   0.005  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.000
 -0.000  -0.001   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001
  0.000   0.038  -0.000  -0.011   0.003  -0.008   0.012  -0.003   0.009  -0.000   0.000  -0.000  -0.006   0.000  -0.000  -0.002
  0.000   0.012  -0.000   0.041  -0.008   0.001  -0.045   0.008  -0.001   0.002  -0.000   0.000   0.000  -0.009  -0.000  -0.000
 -0.000  -0.013   0.000   0.002   0.027   0.007  -0.002  -0.030  -0.008   0.000   0.001   0.000  -0.000  -0.000  -0.007  -0.000
 -0.000  -0.064   0.000   0.003  -0.011   0.031  -0.003   0.012  -0.034   0.000  -0.000   0.001  -0.002  -0.000  -0.000  -0.004
 -0.000  -0.013   0.000   0.004  -0.005  -0.009  -0.004   0.006   0.010   0.000  -0.000  -0.000  -0.000  -0.001   0.000   0.001
  0.000  -0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.012  -0.001  -0.001   0.000
  0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.001   0.013   0.000   0.001
 -0.000   0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.001   0.000   0.012  -0.000
 -0.000   0.003  -0.000  -0.000   0.001  -0.000   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000   0.001  -0.000   0.012
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.001   0.001   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.002   0.000   0.000   0.001
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.003   0.001  -0.000
  0.000   0.001  -0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000
  0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003
  0.000   0.001  -0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0081: real time      0.0082
    FORNL :  cpu time      0.3194: real time      0.3202
    STRESS:  cpu time      2.7988: real time      2.8059
    FORCOR:  cpu time      0.4295: real time      0.4306
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   982.55435   982.55435   982.55435
  Ewald   -1421.78440 -1059.05205 -3077.66705  -924.33235 -1213.10293 -1457.75843
  Hartree 21643.37147 22096.68126 20275.21116  -848.35401 -1064.04327 -1411.53561
  E(xc)   -4580.86438 -4580.27826 -4579.89107    -0.10049    -0.00488    -0.26137
  Local  -35588.78131-36414.42395-32572.09515  1772.13014  2278.52435  2868.62158
  n-local   434.11404   419.96556   415.77264    -1.11235    -1.10637     2.87989
  augment  3755.71374  3758.38234  3758.51608    -0.07205    -0.49034    -0.56586
  Kinetic 14774.98121 14795.37722 14796.68621     1.82448     0.25983    -1.34568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69527    -0.79353    -0.91284    -0.01663     0.03639     0.03452
  in kB      -0.47815    -0.54573    -0.62778    -0.01144     0.02503     0.02374
  external pressure =       -0.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2329.68
      direct lattice vectors                 reciprocal lattice vectors
    13.595773221  0.044432675  0.085389780     0.073415979  0.041948408 -0.000127389
    -6.758276987 11.827597519 -0.130573325    -0.000280194  0.084395618  0.000697164
     0.093177874 -0.119156828 14.462054500    -0.000436007  0.000514301  0.069153515

  length of vectors
    13.596113972 13.622900584 14.462845530     0.084555255  0.084398963  0.069156802


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.983E+03 0.457E+03 -.393E+03   0.984E+03 -.456E+03 0.388E+03   -.106E+01 -.105E+01 0.567E+01
   0.328E+03 -.902E+02 0.195E+03   -.320E+03 0.900E+02 -.193E+03   -.739E+01 0.231E+00 -.239E+01
   -.320E+03 0.935E+02 -.244E+03   0.313E+03 -.934E+02 0.241E+03   0.763E+01 -.136E+00 0.253E+01
   -.102E+03 -.294E+03 0.288E+03   0.101E+03 0.296E+03 -.286E+03   0.115E+01 -.229E+01 -.184E+01
   0.202E+03 0.218E+03 -.220E+02   -.201E+03 -.221E+03 0.200E+02   -.114E+01 0.250E+01 0.205E+01
   -.520E+02 -.236E+03 -.248E+03   0.513E+02 0.237E+03 0.248E+03   0.695E+00 -.667E+00 -.344E+00
   0.368E+03 0.111E+03 -.229E+03   -.375E+03 -.109E+03 0.229E+03   0.707E+01 -.168E+01 0.548E+00
   0.422E+02 0.278E+03 0.237E+03   -.408E+02 -.278E+03 -.237E+03   -.134E+01 0.691E+00 0.276E+00
   -.281E+03 -.782E+02 0.114E+03   0.288E+03 0.756E+02 -.113E+03   -.688E+01 0.256E+01 -.130E+01
   -.208E+03 -.610E+02 0.111E+03   0.212E+03 0.627E+02 -.117E+03   -.342E+01 -.173E+01 0.597E+01
   -.869E+02 0.196E+03 0.220E+03   0.841E+02 -.196E+03 -.212E+03   0.283E+01 0.306E+00 -.790E+01
   0.922E+02 -.262E+03 -.298E+03   -.898E+02 0.263E+03 0.291E+03   -.240E+01 -.970E+00 0.730E+01
   0.218E+03 0.899E+02 -.172E+03   -.221E+03 -.920E+02 0.178E+03   0.323E+01 0.203E+01 -.571E+01
   0.334E+02 0.233E+03 0.224E+03   -.370E+02 -.232E+03 -.224E+03   0.356E+01 -.945E+00 -.331E+00
   -.244E+03 -.190E+03 0.175E+03   0.237E+03 0.185E+03 -.173E+03   0.711E+01 0.522E+01 -.158E+01
   0.194E+02 0.359E+03 0.124E+03   -.111E+02 -.358E+03 -.127E+03   -.826E+01 -.306E+00 0.364E+01
   0.390E+02 -.109E+00 -.176E+03   -.357E+02 -.591E+01 0.182E+03   -.321E+01 0.601E+01 -.618E+01
   -.301E+03 0.129E+03 -.195E+03   0.301E+03 -.130E+03 0.184E+03   0.434E+00 0.171E+01 0.106E+02
   0.277E+03 -.863E+02 0.249E+03   -.277E+03 0.878E+02 -.238E+03   -.159E+00 -.158E+01 -.105E+02
   0.203E+03 -.234E+02 0.102E+03   -.207E+03 0.300E+02 -.108E+03   0.367E+01 -.662E+01 0.642E+01
   -.204E+02 -.344E+03 -.134E+03   0.122E+02 0.344E+03 0.138E+03   0.823E+01 -.281E+00 -.432E+01
   0.214E+03 0.193E+03 -.184E+03   -.207E+03 -.188E+03 0.182E+03   -.673E+01 -.568E+01 0.191E+01
   -.605E+02 -.258E+03 -.143E+03   0.639E+02 0.257E+03 0.143E+03   -.342E+01 0.939E+00 0.648E+00
   0.142E+03 0.343E+02 -.531E+02   -.142E+03 -.305E+02 0.524E+02   -.783E+00 -.390E+01 0.727E+00
   0.900E+02 0.785E+02 -.657E+02   -.871E+02 -.835E+02 0.639E+02   -.298E+01 0.513E+01 0.194E+01
   -.620E+02 -.152E+03 -.140E+02   0.662E+02 0.152E+03 0.101E+02   -.437E+01 -.907E+00 0.417E+01
   0.986E+02 -.708E+02 0.108E+03   -.986E+02 0.714E+02 -.107E+03   0.538E-01 -.583E+00 -.173E+01
   0.907E+02 -.753E+02 0.602E+02   -.906E+02 0.743E+02 -.662E+02   -.622E-01 0.104E+01 0.633E+01
   -.466E+02 -.463E+01 -.814E+02   0.465E+02 0.587E+01 0.875E+02   0.163E+00 -.132E+01 -.635E+01
   -.118E+03 0.695E+02 -.812E+02   0.118E+03 -.701E+02 0.796E+02   0.592E-01 0.602E+00 0.164E+01
   -.539E+02 0.771E+02 -.141E+03   0.568E+02 -.736E+02 0.139E+03   -.311E+01 -.357E+01 0.236E+01
   0.113E+03 0.115E+03 0.122E+03   -.117E+03 -.116E+03 -.119E+03   0.456E+01 0.105E+01 -.380E+01
   -.909E+02 -.564E+02 0.110E+03   0.881E+02 0.614E+02 -.108E+03   0.298E+01 -.517E+01 -.208E+01
   -.184E+02 0.133E+03 0.965E+02   0.179E+02 -.131E+03 -.997E+02   0.543E+00 -.299E+01 0.329E+01
   -.138E+03 -.368E+02 0.484E+02   0.137E+03 0.331E+02 -.476E+02   0.762E+00 0.388E+01 -.801E+00
   0.594E+02 -.789E+02 0.120E+03   -.623E+02 0.753E+02 -.118E+03   0.302E+01 0.371E+01 -.241E+01
   0.114E+02 -.143E+03 -.116E+03   -.107E+02 0.140E+03 0.120E+03   -.657E+00 0.310E+01 -.346E+01
   -.177E+03 0.256E+02 -.228E+03   0.192E+03 -.596E+02 0.235E+03   -.142E+02 0.342E+02 -.662E+01
   -.197E+03 0.226E+03 -.113E+03   0.215E+03 -.242E+03 0.111E+03   -.181E+02 0.158E+02 0.241E+01
   0.126E+03 -.165E+03 -.254E+03   -.106E+03 0.179E+03 0.274E+03   -.205E+02 -.143E+02 -.204E+02
   -.712E+02 -.139E+03 0.268E+03   0.962E+02 0.133E+03 -.283E+03   -.251E+02 0.574E+01 0.148E+02
   0.259E+03 0.414E+02 0.316E+03   -.265E+03 -.289E+02 -.338E+03   0.552E+01 -.126E+02 0.218E+02
   0.566E+01 -.964E+02 -.246E+03   0.203E+02 0.108E+03 0.264E+03   -.260E+02 -.121E+02 -.178E+02
   -.146E+03 -.139E+03 0.291E+03   0.173E+03 0.126E+03 -.305E+03   -.269E+02 0.125E+02 0.142E+02
   0.304E+02 -.364E+02 -.159E+03   -.389E+02 0.390E+02 0.162E+03   0.851E+01 -.259E+01 -.328E+01
   0.179E+03 -.276E+02 0.209E+03   -.193E+03 0.617E+02 -.215E+03   0.142E+02 -.342E+02 0.683E+01
   0.195E+03 -.222E+03 0.122E+03   -.213E+03 0.238E+03 -.120E+03   0.181E+02 -.161E+02 -.159E+01
   -.209E+03 -.921E+02 -.124E+03   0.215E+03 0.795E+02 0.146E+03   -.620E+01 0.126E+02 -.217E+02
   -.533E+02 -.900E+02 0.239E+03   0.712E+02 0.716E+02 -.261E+03   -.180E+02 0.184E+02 0.218E+02
   0.796E+02 0.651E+02 -.267E+03   -.984E+02 -.476E+02 0.290E+03   0.189E+02 -.176E+02 -.229E+02
   -.193E+02 0.127E+03 0.295E+03   -.696E+01 -.139E+03 -.313E+03   0.264E+02 0.116E+02 0.178E+02
   0.453E+02 0.134E+03 -.230E+03   -.703E+02 -.128E+03 0.245E+03   0.251E+02 -.589E+01 -.156E+02
   -.634E+01 0.538E+02 0.142E+03   0.145E+02 -.572E+02 -.146E+03   -.819E+01 0.338E+01 0.453E+01
   0.151E+03 0.119E+03 -.313E+03   -.177E+03 -.106E+03 0.327E+03   0.264E+02 -.132E+02 -.142E+02
   -.917E+02 0.152E+03 0.220E+03   0.710E+02 -.166E+03 -.240E+03   0.208E+02 0.141E+02 0.192E+02
   -.150E+03 -.210E+03 0.245E+02   0.137E+03 0.229E+03 -.121E+02   0.136E+02 -.191E+02 -.125E+02
   -.996E+02 -.921E+02 -.211E+03   0.984E+02 0.919E+02 0.225E+03   0.113E+01 0.229E+00 -.140E+02
   0.410E+03 -.703E+02 0.173E+03   -.439E+03 0.561E+02 -.176E+03   0.286E+02 0.142E+02 0.283E+01
   -.100E+03 0.318E+03 0.224E+02   0.123E+03 -.329E+03 -.882E+01   -.229E+02 0.117E+02 -.136E+02
   -.317E+03 -.336E+03 0.144E+03   0.325E+03 0.365E+03 -.139E+03   -.766E+01 -.289E+02 -.477E+01
   0.369E+03 0.832E+01 0.519E+02   -.397E+03 -.272E+02 -.400E+02   0.277E+02 0.189E+02 -.119E+02
   -.235E+03 0.177E+03 0.107E+03   0.272E+03 -.189E+03 -.108E+03   -.370E+02 0.116E+02 0.120E+01
   0.472E+03 0.566E+02 -.127E+03   -.495E+03 -.612E+02 0.135E+03   0.235E+02 0.467E+01 -.784E+01
   -.233E+02 0.370E+03 -.167E+03   0.406E+02 -.387E+03 0.192E+03   -.174E+02 0.169E+02 -.257E+02
   0.771E+02 -.328E+03 0.181E+02   -.995E+02 0.340E+03 -.323E+02   0.225E+02 -.121E+02 0.143E+02
   -.346E+03 -.325E+01 0.344E+02   0.368E+03 0.711E+01 -.423E+02   -.223E+02 -.388E+01 0.791E+01
   0.243E+03 -.303E+03 -.159E+03   -.280E+03 0.316E+03 0.160E+03   0.369E+02 -.127E+02 -.884E+00
   0.221E+02 -.363E+03 0.146E+03   -.399E+02 0.379E+03 -.171E+03   0.179E+02 -.161E+02 0.251E+02
   -.416E+03 0.698E+02 -.188E+03   0.445E+03 -.555E+02 0.191E+03   -.288E+02 -.144E+02 -.308E+01
   -.374E+03 0.192E+02 -.177E+02   0.401E+03 0.240E+00 0.655E+01   -.277E+02 -.195E+02 0.111E+02
   0.380E+03 0.298E+03 -.160E+01   -.387E+03 -.327E+03 -.333E+01   0.728E+01 0.291E+02 0.495E+01
   0.133E+03 0.203E+03 -.416E+02   -.120E+03 -.222E+03 0.290E+02   -.133E+02 0.192E+02 0.127E+02
   0.881E+02 0.124E+03 0.179E+03   -.866E+02 -.124E+03 -.192E+03   -.149E+01 0.316E+00 0.132E+02
   0.987E+02 -.324E+03 -.263E+03   -.786E+02 0.346E+03 0.275E+03   -.202E+02 -.220E+02 -.122E+02
   -.888E+02 -.283E+03 -.391E+03   0.939E+02 0.296E+03 0.411E+03   -.513E+01 -.123E+02 -.206E+02
   0.219E+03 0.164E+03 -.277E+03   -.245E+03 -.151E+03 0.297E+03   0.267E+02 -.133E+02 -.201E+02
   0.249E+02 0.165E+03 0.365E+03   -.490E+02 -.171E+03 -.392E+03   0.242E+02 0.618E+01 0.266E+02
   0.171E+02 -.227E+03 0.411E+03   -.150E+02 0.224E+03 -.441E+03   -.215E+01 0.290E+01 0.301E+02
   0.640E+01 0.261E+03 -.303E+03   -.913E+01 -.258E+03 0.333E+03   0.275E+01 -.284E+01 -.298E+02
   -.112E+03 0.294E+03 0.223E+03   0.914E+02 -.316E+03 -.234E+03   0.202E+02 0.219E+02 0.116E+02
   0.188E+03 -.498E+02 -.414E+03   -.193E+03 0.591E+02 0.435E+03   0.553E+01 -.931E+01 -.205E+02
   -.173E+03 0.788E+02 0.368E+03   0.179E+03 -.883E+02 -.388E+03   -.659E+01 0.950E+01 0.201E+02
   -.233E+03 -.167E+03 0.269E+03   0.260E+03 0.154E+03 -.290E+03   -.267E+02 0.134E+02 0.204E+02
   -.252E+02 -.212E+03 -.261E+03   0.494E+02 0.219E+03 0.287E+03   -.243E+02 -.705E+01 -.254E+02
   0.777E+02 0.306E+03 0.374E+03   -.825E+02 -.318E+03 -.395E+03   0.481E+01 0.124E+02 0.204E+02
   0.227E+03 -.379E+02 0.303E+03   -.224E+03 0.624E+02 -.319E+03   -.272E+01 -.246E+02 0.165E+02
   -.313E+02 -.815E+02 -.324E+03   0.226E+02 0.602E+02 0.342E+03   0.869E+01 0.214E+02 -.175E+02
   0.134E+03 -.440E+00 0.260E+03   -.124E+03 0.208E+02 -.279E+03   -.104E+02 -.204E+02 0.182E+02
   0.125E+03 0.118E+03 0.362E+03   -.115E+03 -.113E+03 -.384E+03   -.958E+01 -.525E+01 0.218E+02
   -.108E+03 -.123E+03 -.379E+03   0.967E+02 0.118E+03 0.400E+03   0.116E+02 0.497E+01 -.212E+02
   -.244E+03 0.489E+02 -.275E+03   0.242E+03 -.733E+02 0.292E+03   0.268E+01 0.245E+02 -.173E+02
   0.310E+03 -.327E+03 -.146E+03   -.333E+03 0.348E+03 0.138E+03   0.233E+02 -.207E+02 0.830E+01
   0.162E+03 -.397E+03 0.630E+02   -.168E+03 0.418E+03 -.658E+02   0.622E+01 -.206E+02 0.281E+01
   0.142E+03 0.268E+03 -.203E+02   -.143E+03 -.283E+03 -.161E+01   0.129E+01 0.145E+02 0.219E+02
   -.209E+03 -.135E+03 -.136E+03   0.219E+03 0.139E+03 0.131E+03   -.977E+01 -.409E+01 0.481E+01
   0.160E+03 0.218E+03 -.790E+02   -.171E+03 -.222E+03 0.543E+02   0.109E+02 0.360E+01 0.248E+02
   0.326E+03 0.298E+03 0.693E+02   -.343E+03 -.310E+03 -.788E+02   0.174E+02 0.124E+02 0.954E+01
   -.316E+03 0.402E+02 -.110E+03   0.338E+03 -.400E+02 0.875E+02   -.223E+02 -.154E+00 0.229E+02
   -.388E+03 -.407E+02 -.499E+02   0.410E+03 0.466E+02 0.261E+02   -.222E+02 -.594E+01 0.238E+02
   0.914E+02 -.258E+03 -.277E+02   -.978E+02 0.270E+03 0.322E-02   0.638E+01 -.112E+02 0.278E+02
   0.370E+03 0.346E+02 0.668E+02   -.393E+03 -.407E+02 -.432E+02   0.233E+02 0.612E+01 -.237E+02
   0.632E+02 0.233E+03 0.102E+03   -.593E+02 -.243E+03 -.747E+02   -.395E+01 0.105E+02 -.278E+02
   0.273E+03 0.314E+02 0.199E+03   -.284E+03 -.341E+02 -.194E+03   0.107E+02 0.265E+01 -.481E+01
   0.316E+03 -.346E+02 0.771E+02   -.337E+03 0.347E+02 -.537E+02   0.216E+02 -.302E-01 -.235E+02
   -.325E+03 0.322E+03 0.114E+03   0.349E+03 -.343E+03 -.106E+03   -.244E+02 0.205E+02 -.827E+01
   -.170E+03 0.424E+03 -.532E+02   0.177E+03 -.444E+03 0.563E+02   -.625E+01 0.201E+02 -.312E+01
   -.159E+03 -.211E+03 0.106E+03   0.170E+03 0.214E+03 -.811E+02   -.112E+02 -.290E+01 -.247E+02
   -.291E+03 -.317E+03 -.138E+03   0.307E+03 0.330E+03 0.148E+03   -.163E+02 -.132E+02 -.977E+01
   -.147E+03 -.270E+03 0.440E+02   0.149E+03 0.284E+03 -.223E+02   -.232E+01 -.145E+02 -.218E+02
 -----------------------------------------------------------------------------------------------
   -.322E+01 0.403E+01 -.400E+01   0.966E-12 -.853E-12 0.998E-12   0.324E+01 -.446E+01 0.395E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.77440      4.85924     10.20274        -0.009500      0.005471     -0.005575
     -1.24342      2.61264     12.82739        -0.002325      0.000555     -0.001886
      8.15338      9.13097      1.53425         0.002227      0.002027     -0.002934
      3.04475      7.86282      7.92293        -0.002329     -0.005230      0.002661
      3.87330      3.93796      6.42545         0.003414      0.000306      0.010271
     -1.21318     10.42388     11.24589        -0.000560      0.001716      0.001252
      4.92673      9.07461      1.39498         0.006115     -0.006548      0.007592
      8.10762      1.33977      3.14467        -0.003322      0.000098      0.000328
      1.97941      2.67305     12.96144        -0.005116     -0.004989      0.000393
     -3.62940     11.62143     13.00883        -0.001967      0.000989      0.001605
      5.42505      8.93648     12.80436        -0.000863     -0.000283      0.002779
      1.48812      2.82536      1.56358        -0.001208     -0.003225     -0.001579
     10.54833      0.13273      1.39674         0.001363     -0.000284      0.003081
     -1.46711      5.21359      7.96331         0.004388      0.000321     -0.007848
      9.63795      3.94045      3.26828        -0.004294     -0.000931     -0.001380
      5.07806      1.10290      3.28622         0.002488      0.000702     -0.002236
      1.70575      5.12690     11.18269        -0.000353     -0.001660      0.000064
      8.40739      1.14059      6.23771        -0.001291     -0.001551     -0.002277
     -1.50424     10.66285      8.16154         0.001597      0.001871      0.000265
      5.20248      6.62287      3.15613        -0.000613     -0.002193      0.003116
      1.81566     10.62440     11.08493         0.001233      0.000227      0.001515
     -2.73344      7.81676     11.10318         0.001758      0.000994      0.000867
      8.39459      6.58188      6.40340        -0.001502     -0.002682     -0.000004
     -1.39116      5.06900     11.15002         0.004942     -0.006455     -0.005804
      5.31059      1.31085      6.51377         0.003804     -0.000990      0.002434
      5.32489      6.64655      6.39296        -0.011445     -0.004373      0.010257
     -3.01388      7.90321      8.03620         0.002342     -0.005967     -0.003993
      3.64804      3.87453      3.27811        -0.002580      0.016262      0.002944
      3.27210      7.88200     11.07078        -0.004616     -0.011402      0.000161
      9.91948      3.89136      6.35218        -0.001595      0.001674     -0.001907
     -4.05887     11.81507      1.69997        -0.006536     -0.002170      0.006966
      1.58190      5.16134      7.93560         0.011967      0.007957     -0.009349
      1.59087     10.47576      7.86027         0.005820      0.000466     -0.003500
     -5.07597      8.97644     12.96382         0.003722      0.003578      0.002897
      8.31720      6.68964      3.21792        -0.010331      0.005615     -0.000493
     10.95415     -0.06595     12.69011         0.005934      0.003286     -0.002862
     11.99128      2.78326      1.41300         0.003159     -0.002423     -0.001693
     11.92152      1.27716      1.54020        -0.001975      0.009485      0.005729
     -1.34315      8.79785     11.08212        -0.003514     -0.000367      0.000767
      0.02769      5.38308     11.60319        -0.010201     -0.005313      0.001860
     -1.93263      6.85881      7.68360        -0.012760      0.004466     -0.016267
      2.14077      6.56248      7.52977         0.003806     -0.007301     -0.007214
      6.77434      1.52475      6.83274        -0.008108     -0.003773      0.005839
      5.17323     10.61506     12.31281        -0.009087      0.004472     -0.001169
      6.58596      9.14915      1.54417        -0.012282      0.002349      0.002369
     -5.00627     10.48337     12.84111        -0.000248     -0.005257     -0.004758
      8.23922      2.96939      3.27545         0.003078      0.000704      0.002407
      4.78048      5.23941      6.79440         0.007047      0.007708      0.013603
      4.41689      2.67021      2.81264        -0.005291     -0.000344      0.003362
      2.47567      9.05695     11.56359         0.004032      0.004098      0.003340
      0.12411     10.27708      7.54730         0.004162      0.001152      0.003340
      8.84671      4.94019      6.71519         0.017711     -0.008012      0.001876
      0.32558      2.57901     12.78740         0.012848      0.001503     -0.014058
      1.74084      1.15080      2.06901         0.003803     -0.004906      0.005080
      6.89438      6.37873      2.78275         0.008204      0.002270      0.001774
     10.97704      3.52585      2.24115         0.001122      0.002319     -0.009344
     -2.26719     10.90900     12.33659         0.002920     -0.002241      0.002914
     -1.86233      3.74378     11.81855         0.003312      0.010048     -0.017959
     11.16073      4.11823      7.21532        -0.002774     -0.009623     -0.008136
      4.46114      7.69361      7.14710         0.017548     -0.007655      0.000734
      4.69406      0.17611      7.29232         0.005131      0.005157     -0.005163
      4.71203      7.92603     11.52847        -0.005059      0.001317     -0.000500
      4.45151      7.89290      2.36442         0.005797      0.012837      0.001326
     -2.93208     11.79050      2.72145        -0.006409      0.003515      0.000087
     -4.24100      7.68417      7.15028         0.009785      0.008229      0.006837
      2.45927      3.84345     11.96451         0.000531     -0.000377     -0.005706
      2.21001      3.84923      2.81668         0.011110     -0.003382      0.008136
      3.06188     11.76235     11.54673         0.005340     -0.000140      0.005119
      8.78477      8.01494      2.54663        -0.004313     -0.018243      0.010979
      2.20828     11.62632      7.10682        -0.003090     -0.008264      0.003394
      2.44846      4.11355      7.19104         0.001115     -0.000357      0.011521
     -4.06993      8.23064     12.12999        -0.007110      0.006658      0.000978
      9.18198      0.83569      2.07758         0.000453      0.002568      0.000276
     -0.20704      3.22917      1.65427        -0.009717     -0.003181     -0.001539
      0.27584     10.83821     11.70557         0.001125     -0.003818     -0.000765
     -2.35325      6.15146     11.56581         0.003561     -0.002338      0.002039
      0.19140      5.05145      7.38483        -0.013029      0.002184     -0.010358
      2.32485      9.16451      7.33211        -0.004107      0.011524      0.002782
      4.57285      2.62851      7.01663         0.006170     -0.007690     -0.001285
      7.11987      8.53097     12.73309         0.001243      0.005469     -0.000336
      4.33750     10.46904      1.86528         0.000338      0.001150      0.000052
      2.59916      1.28412     12.52119         0.002479     -0.002070     -0.004223
      9.27291      5.60538      2.79321        -0.009530      0.002763     -0.002221
      6.71979      6.77046      6.92420         0.003162     -0.004616      0.004943
      6.62634      0.90498      2.67916        -0.004166      0.007201     -0.005507
     -2.48018      9.28655      7.72835        -0.000221     -0.016491      0.002885
      2.60117      6.58840     11.44629        -0.002563      0.019537      0.013669
      4.35159      5.14245      2.88819        -0.013156     -0.021797     -0.002130
     11.74829      1.24885     12.39821        -0.003678     -0.016711     -0.007704
     -4.87557     10.51216      1.96971         0.005237      0.012798      0.005288
      9.38615      2.51198      6.68066         0.003827      0.015679     -0.009265
     11.75595      3.04983     14.37836         0.005442     -0.006335      0.002284
     -1.50947     11.08654      9.79050         0.001076     -0.003793      0.002738
     -1.43008      4.81706      9.64786         0.005119      0.016368      0.005549
      3.32177      7.94472      9.48760        -0.011258     -0.009497      0.014407
      5.01334      1.19139      5.04384         0.008738      0.003383      0.010077
      4.72395      8.61793     14.31428         0.005179      0.004890      0.005230
     -3.50210     11.80322      0.30217        -0.009049      0.002289      0.009083
     10.32073      4.04754      4.89254        -0.004107      0.000890      0.010890
      5.16131      6.85610      4.92360        -0.000399     -0.012622      0.010359
     -3.43947      7.72874      9.48698         0.013686     -0.007588     -0.020039
      1.69349      4.94684      9.40904        -0.006757      0.016278      0.003791
      3.57933      3.85998      4.86290         0.005603      0.005158     -0.012448
     10.41890     -0.04694     14.09622         0.010253      0.005421     -0.009899
     -4.82137      8.70619     -0.00813         0.000122      0.008029     -0.008373
      8.40636      0.70890      4.61236        -0.011164     -0.000145     -0.001874
      1.89296     10.56102      9.33118         0.000395     -0.001395     -0.007076
      2.15953      3.15484      0.03925        -0.006594     -0.007685     -0.008422
      8.38063      6.94957      4.71603        -0.003823     -0.009297     -0.012108
 -----------------------------------------------------------------------------------
    total drift:                                0.025232     -0.428305     -0.049867


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1006.65577615 eV

  energy  without entropy=    -1006.65577615  energy(sigma->0) =    -1006.65577615
 
 d Force = 0.1293526E-03[-0.328E-04, 0.292E-03]  d Energy = 0.9244196E-04 0.369E-04
 d Force = 0.5323245E+00[ 0.531E+00, 0.533E+00]  d Ewald  = 0.2185777E+00 0.314E+00


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


    POTLOK:  cpu time      2.3054: real time      2.3111


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


 stress matrix after NEB project (eV)
     -0.69527     -0.01852      0.03452
     -0.01663     -0.79353      0.04020
      0.03684      0.03639     -0.91284
  FORCES: max atom, RMS     0.025548    0.011691
  FORCE total and by dimension    0.122057    0.021797
  Stress total and by dimension    1.397307    0.912838
 Conjugate gradient step on ions:
 trial-energy change:   -0.000092  1 .order   -0.000094   -0.000368    0.000179
  (g-gl).g = 0.420E-03      g.g   = 0.415E-03  gl.gl    = 0.807E-02
 g(Force)  = 0.328E-03   g(Stress)= 0.866E-04 ortho     =-0.477E-05
 gamma     =   0.05199
 trial     =   0.88697
 opt step  =   0.59664  (harmonic =   0.59664) maximal distance =0.00068825
 next E    = -1006.655807   (d E  =  -0.00012)


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    105.7146: real time    106.5782
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56656. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7358. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1514.904
                            User time (sec):     1488.415
                          System time (sec):       26.489
                         Elapsed time (sec):     1520.503
  
                   Maximum memory used (kb):      362476.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1277334
                          Major page faults:            0
                 Voluntary context switches:        23783
