 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.07  06:03:23
 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
   ISYM = 0
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-5
   TIME = 0.0001
   LDAU = True
   LDAUTYPE = 2
   LDAUL = 2 -1 -1 -1 -1
   LDAUU = 0.0 0.0 0.0 0.0 0.0
   LDAUJ = 0.0 0.0 0.0 0.0 0.0
   LMAXMIX = 4
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

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

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

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


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


 ion  position               nearest neighbor table
   1  0.667  0.330  0.289-  47 1.99
   2  0.015  0.228  0.883-  92 1.58  53 1.62  58 1.62  89 1.63   3 3.09
   3  1.000  0.234  0.101-  56 1.56  74 1.57  92 1.64  38 1.71   2 3.09
   4  0.547  0.660  0.557-  95 1.59  78 1.60  60 1.62  42 1.64
   5  0.454  0.333  0.442-  79 1.60 103 1.61  48 1.63  71 1.65
   6  0.345  0.892  0.779-  57 1.58  75 1.63  93 1.63  39 1.63
   7  0.756  0.777  0.102-  45 1.59  97 1.60  63 1.60  81 1.74
   8  0.661  0.118  0.214-  85 1.59 106 1.59  47 1.63  73 1.69
   9  0.994  0.758  0.904-  72 1.59  80 1.62 105 1.62  46 1.63
  10  0.209  0.981  0.911-  57 1.68  46 1.71  98 1.76  82 1.79
  11  0.771  0.755  0.889-  80 1.67  97 1.72  62 1.79  44 1.82
  12  0.985  0.778  0.108- 105 1.70  90 1.74  45 1.74  69 1.77
  13  0.223  0.233  0.117-  74 1.70  54 1.72  67 1.76 108 1.76
  14  0.117  0.444  0.546-  59 1.73  41 1.73  94 1.73  77 1.78
  15  0.884  0.349  0.226-  56 1.69  83 1.74  99 1.75  47 1.76
  16  0.440  0.109  0.216-  85 1.71  64 1.72  96 1.74  49 1.78
  17  0.337  0.438  0.778-  66 1.72  87 1.73  40 1.73 102 1.77
  18  0.670  0.097  0.431- 106 1.71  91 1.73  70 1.76  43 1.77
  19  0.339  0.900  0.563-  93 1.68  86 1.74  61 1.77  51 1.79
  20  0.668  0.575  0.232-  63 1.70  55 1.74  88 1.74 100 1.79
  21  0.566  0.899  0.777-  75 1.67 107 1.76  50 1.77  68 1.77
  22  0.129  0.671  0.770-  72 1.67  39 1.72 101 1.78  76 1.80
  23  0.886  0.549  0.455- 109 1.70  65 1.73  52 1.75  84 1.77
  24  0.116  0.440  0.773-  76 1.49  94 1.52  40 1.53  58 1.57
  25  0.456  0.113  0.444-  96 1.50  61 1.51  43 1.52  79 1.58
  26  0.672  0.562  0.458- 100 1.50  84 1.50  48 1.56  60 1.56
  27  0.114  0.667  0.549- 101 1.51  86 1.52  65 1.54  41 1.55
  28  0.441  0.341  0.223-  88 1.50  67 1.51  49 1.52 103 1.59
  29  0.555  0.666  0.780-  62 1.50  50 1.51  87 1.52  95 1.58
  30  0.896  0.330  0.446-  91 1.52  99 1.52  59 1.53  52 1.54
  31  0.218  0.003  0.126-  90 1.50  98 1.52  64 1.53  54 1.54
  32  0.335  0.434  0.548-  77 1.50 102 1.51  71 1.55  42 1.57
  33  0.557  0.883  0.550-  51 1.51 107 1.51  70 1.51  78 1.59
  34  0.234  0.220  0.891-  82 1.49 108 1.52  66 1.53  53 1.59
  35  0.884  0.569  0.229-  69 1.50  83 1.52 109 1.53  55 1.55
  36  0.792  0.001  0.877-  44 1.49  68 1.50  89 1.54 104 1.60
  37  0.782  0.016  0.089-  81 1.50  73 1.51  38 1.53 104 1.59
  38  0.908  0.091  0.099-  37 1.53   3 1.71
  39  0.271  0.754  0.766-   6 1.63  22 1.72
  40  0.226  0.455  0.810-  24 1.53  17 1.73
  41  0.144  0.577  0.510-  27 1.55  14 1.73
  42  0.433  0.552  0.516-  32 1.57   4 1.64
  43  0.567  0.128  0.474-  25 1.52  18 1.77
  44  0.815  0.904  0.868-  36 1.49  11 1.82
  45  0.884  0.819  0.113-   7 1.59  12 1.74
  46  0.068  0.896  0.915-   9 1.63  10 1.71
  47  0.740  0.256  0.219-   8 1.63  15 1.76   1 1.99
  48  0.568  0.444  0.477-  26 1.56   5 1.63
  49  0.459  0.246  0.187-  28 1.52  16 1.78
  50  0.541  0.764  0.815-  29 1.51  21 1.77
  51  0.443  0.865  0.526-  33 1.51  19 1.79
  52  0.867  0.417  0.490-  30 1.54  23 1.75
  53  0.116  0.203  0.862-  34 1.59   2 1.62
  54  0.199  0.103  0.155-  31 1.54  13 1.72
  55  0.767  0.540  0.194-  35 1.55  20 1.74
  56  0.945  0.295  0.155-   3 1.56  15 1.69
  57  0.289  0.940  0.850-   6 1.58  10 1.68
  58  0.021  0.322  0.810-  24 1.57   2 1.62
  59  0.996  0.336  0.497-  30 1.53  14 1.73
  60  0.652  0.646  0.521-  26 1.56   4 1.62
  61  0.359  0.011  0.487-  25 1.51  19 1.77
  62  0.667  0.680  0.801-  29 1.50  11 1.79
  63  0.679  0.693  0.182-   7 1.60  20 1.70
  64  0.307  0.005  0.191-  31 1.53  16 1.72
  65  0.014  0.656  0.494-  27 1.54  23 1.73
  66  0.319  0.317  0.832-  34 1.53  17 1.72
  67  0.338  0.336  0.181-  28 1.51  13 1.76
  68  0.703  0.996  0.814-  36 1.50  21 1.77
  69  0.969  0.689  0.205-  35 1.50  12 1.77
  70  0.650  0.980  0.497-  33 1.51  18 1.76
  71  0.356  0.342  0.501-  32 1.55   5 1.65
  72  0.050  0.710  0.831-   9 1.59  22 1.67
  73  0.720  0.068  0.136-  37 1.51   8 1.69
  74  0.112  0.251  0.141-   3 1.57  13 1.70
  75  0.469  0.928  0.816-   6 1.63  21 1.67
  76  0.093  0.530  0.809-  24 1.49  22 1.80
  77  0.229  0.423  0.512-  32 1.50  14 1.78
  78  0.559  0.773  0.512-  33 1.59   4 1.60
  79  0.450  0.221  0.483-  25 1.58   5 1.60
  80  0.872  0.726  0.865-   9 1.62  11 1.67
  81  0.744  0.898  0.123-  37 1.50   7 1.74
  82  0.235  0.114  0.864-  34 1.49  10 1.79
  83  0.913  0.482  0.186-  35 1.52  15 1.74
  84  0.773  0.564  0.497-  26 1.50  23 1.77
  85  0.543  0.086  0.172-   8 1.59  16 1.71
  86  0.212  0.784  0.532-  27 1.52  19 1.74
  87  0.462  0.553  0.814-  29 1.52  17 1.73
  88  0.538  0.457  0.208-  28 1.50  20 1.74
  89  0.899  0.113  0.857-  36 1.54   2 1.63
  90  0.113  0.893  0.140-  31 1.50  12 1.74
  91  0.799  0.210  0.460-  30 1.52  18 1.73
  92  0.011  0.266  0.989-   2 1.58   3 1.64
  93  0.359  0.948  0.675-   6 1.63  19 1.68
  94  0.113  0.428  0.667-  24 1.52  14 1.73
  95  0.542  0.659  0.669-  29 1.58   4 1.59
  96  0.444  0.113  0.339-  25 1.50  16 1.74
  97  0.708  0.736  0.998-   7 1.60  11 1.72
  98  0.263  0.022  0.026-  31 1.52  10 1.76
  99  0.927  0.356  0.343-  30 1.52  15 1.75
 100  0.675  0.595  0.357-  26 1.50  20 1.79
 101  0.082  0.642  0.652-  27 1.51  22 1.78
 102  0.340  0.426  0.654-  32 1.51  17 1.77
 103  0.418  0.327  0.334-  28 1.59   5 1.61
 104  0.754  0.012  0.981-  37 1.59  36 1.60
 105  0.982  0.705  0.008-   9 1.62  12 1.70
 106  0.658  0.062  0.313-   8 1.59  18 1.71
 107  0.581  0.893  0.654-  33 1.51  21 1.76
 108  0.252  0.253  0.995-  34 1.52  13 1.76
 109  0.878  0.557  0.336-  35 1.53  23 1.70
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :    2308.8355

  direct lattice vectors                    reciprocal lattice vectors
    13.850985601  0.148143013  0.066920507     0.071750698  0.041734756 -0.000008947
    -6.794572114 11.681252250 -0.120719766    -0.000913390  0.085083211  0.000700391
     0.069246294 -0.116008290 14.182945712    -0.000346321  0.000527275  0.070513218

  length of vectors
    13.851939461 13.514156933 14.183589181     0.083005738  0.085090997  0.070516040

  position of ions in fractional coordinates (direct lattice)
     0.667085866  0.330323178  0.289142777
     0.015244425  0.228218098  0.883257641
     0.999867382  0.233671389  0.100523105
     0.547171510  0.659609856  0.556763469
     0.454231038  0.332544749  0.441920060
     0.345266645  0.892202342  0.778766549
     0.756229010  0.777393695  0.101582403
     0.660613783  0.118125167  0.214364840
     0.993653327  0.758086137  0.904058295
     0.209214789  0.980583859  0.910667341
     0.770586609  0.755288667  0.888610099
     0.985384434  0.777615704  0.108449780
     0.223336076  0.233312411  0.116555975
     0.116508478  0.444203103  0.545591713
     0.883741301  0.349482914  0.225837334
     0.440219473  0.109378244  0.216094586
     0.337190221  0.437857139  0.778012213
     0.669678647  0.097116004  0.430822305
     0.339492478  0.900212637  0.562840541
     0.667825671  0.574748254  0.231986534
     0.565882239  0.898564266  0.776733420
     0.129047359  0.670589814  0.770216260
     0.886322437  0.549229397  0.454867303
     0.115530281  0.439640421  0.773164952
     0.455727757  0.113230974  0.444144034
     0.671700745  0.562159156  0.457864278
     0.113610989  0.666597879  0.548876081
     0.440569389  0.341031797  0.223403771
     0.554731422  0.665644109  0.779828869
     0.895574285  0.329671097  0.446080305
     0.218248089  0.003478068  0.125931064
     0.335368097  0.434220975  0.548497832
     0.556651416  0.883389992  0.549550501
     0.233548117  0.219862223  0.890921911
     0.884141420  0.569071640  0.228537747
     0.792202741  0.000814904  0.876717421
     0.782445309  0.015908258  0.089066136
     0.908169531  0.091108365  0.099124666
     0.271445510  0.754062151  0.766340741
     0.225549960  0.455451847  0.810393067
     0.143650412  0.577094211  0.509581864
     0.432869605  0.551653614  0.515830240
     0.567138708  0.128000125  0.474046090
     0.814956169  0.904412781  0.868029074
     0.884422053  0.818661390  0.113149611
     0.068196931  0.896156874  0.914842183
     0.739939112  0.255927379  0.219379130
     0.567626425  0.444123084  0.477489466
     0.459260581  0.245604832  0.186947975
     0.540770178  0.763968610  0.814659190
     0.442791846  0.864745759  0.525951825
     0.867156289  0.417253252  0.489570331
     0.115670574  0.202542159  0.862015221
     0.198562038  0.102655890  0.155066581
     0.767456356  0.539918721  0.193800989
     0.945324210  0.294501677  0.155337756
     0.288651552  0.939611292  0.850298514
     0.021327505  0.321878622  0.809976907
     0.995540050  0.336232579  0.497400364
     0.651926272  0.646487074  0.521243742
     0.358989811  0.010991655  0.487233173
     0.666867865  0.680144730  0.800893836
     0.678996288  0.693101594  0.181764810
     0.306831567  0.005298985  0.190978530
     0.013751286  0.656215434  0.494325683
     0.319471327  0.317210586  0.831733927
     0.338277611  0.335571194  0.181040618
     0.702935800  0.995605010  0.814341416
     0.968913810  0.689227345  0.205172990
     0.649854659  0.980044049  0.496981094
     0.355777421  0.342342619  0.501016779
     0.050004998  0.710475597  0.831309947
     0.719740239  0.068346566  0.136017394
     0.112074567  0.250896053  0.141306343
     0.469099071  0.928314770  0.815979718
     0.092874479  0.530490491  0.809228738
     0.229025213  0.422601351  0.511722785
     0.558515825  0.772856706  0.512364158
     0.450415864  0.221013085  0.483369076
     0.872381368  0.726303302  0.864541637
     0.743887633  0.897671072  0.122936386
     0.234668690  0.113508293  0.864110034
     0.913065427  0.482404239  0.186227906
     0.773096620  0.564412362  0.496737008
     0.543030332  0.086428587  0.171875413
     0.211602679  0.784224540  0.532016170
     0.461541099  0.552831477  0.814194670
     0.538287086  0.457207405  0.207743716
     0.899469993  0.113263738  0.856515413
     0.112723694  0.893367769  0.139979822
     0.798904104  0.210359822  0.459778926
     0.011307003  0.265942419  0.988796631
     0.358689396  0.947531569  0.675219922
     0.112804373  0.427655248  0.666539427
     0.541596864  0.658936072  0.668802984
     0.444387190  0.112812757  0.338987462
     0.708188622  0.736143321  0.997521819
     0.263004194  0.021849810  0.025756787
     0.926604287  0.356159201  0.342572547
     0.674856798  0.594908472  0.357273071
     0.081548059  0.641594357  0.651516700
     0.340089858  0.425591313  0.653968481
     0.417887165  0.326935889  0.333898771
     0.753583805  0.012380200  0.980750239
     0.982149083  0.705162307  0.007799422
     0.657780874  0.062291014  0.313128381
     0.581271682  0.893199235  0.653885050
     0.251770396  0.252813881  0.994796196
     0.877785584  0.556788554  0.335743353

  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)
     0.071750698  0.041734756 -0.000008947     1.000000000  0.000000000 -0.000000000
    -0.000913390  0.085083211  0.000700391    -0.000000000  1.000000000  0.000000000
    -0.000346321  0.000527275  0.070513218     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083005738  0.085090997  0.070516040

  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 =   2859   max aug-charges    IRDMAX=  10340
   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  10.08, 10.33, 10.55 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.16, 20.67, 21.10 a.u.

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

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.67 26.99 28.33*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   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.438E-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.               =      21.18       142.94
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.135783  2.146318 17.551551  1.290003
  Thomas-Fermi vector in A             =   2.272488
 
 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 :     2308.84
      direct lattice vectors                 reciprocal lattice vectors
    13.850985601  0.148143013  0.066920507     0.071750698  0.041734756 -0.000008947
    -6.794572114 11.681252250 -0.120719766    -0.000913390  0.085083211  0.000700391
     0.069246294 -0.116008290 14.182945712    -0.000346321  0.000527275  0.070513218

  length of vectors
    13.851939461 13.514156933 14.183589181     0.083005738  0.085090997  0.070516040


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2306.08
      direct lattice vectors                 reciprocal lattice vectors
    13.844848163  0.147923765  0.067402862     0.071782975  0.041752820 -0.000009250
    -6.791709476 11.676528316 -0.121598556    -0.000912872  0.085118266  0.000705590
     0.069753598 -0.116782037 14.178157097    -0.000349085  0.000531522  0.070537124

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.66708587  0.33032318  0.28914278
   0.01524443  0.22821810  0.88325764
   0.99986738  0.23367139  0.10052311
   0.54717151  0.65960986  0.55676347
   0.45423104  0.33254475  0.44192006
   0.34526664  0.89220234  0.77876655
   0.75622901  0.77739370  0.10158240
   0.66061378  0.11812517  0.21436484
   0.99365333  0.75808614  0.90405829
   0.20921479  0.98058386  0.91066734
   0.77058661  0.75528867  0.88861010
   0.98538443  0.77761570  0.10844978
   0.22333608  0.23331241  0.11655597
   0.11650848  0.44420310  0.54559171
   0.88374130  0.34948291  0.22583733
   0.44021947  0.10937824  0.21609459
   0.33719022  0.43785714  0.77801221
   0.66967865  0.09711600  0.43082231
   0.33949248  0.90021264  0.56284054
   0.66782567  0.57474825  0.23198653
   0.56588224  0.89856427  0.77673342
   0.12904736  0.67058981  0.77021626
   0.88632244  0.54922940  0.45486730
   0.11553028  0.43964042  0.77316495
   0.45572776  0.11323097  0.44414403
   0.67170074  0.56215916  0.45786428
   0.11361099  0.66659788  0.54887608
   0.44056939  0.34103180  0.22340377
   0.55473142  0.66564411  0.77982887
   0.89557429  0.32967110  0.44608031
   0.21824809  0.00347807  0.12593106
   0.33536810  0.43422097  0.54849783
   0.55665142  0.88338999  0.54955050
   0.23354812  0.21986222  0.89092191
   0.88414142  0.56907164  0.22853775
   0.79220274  0.00081490  0.87671742
   0.78244531  0.01590826  0.08906614
   0.90816953  0.09110836  0.09912467
   0.27144551  0.75406215  0.76634074
   0.22554996  0.45545185  0.81039307
   0.14365041  0.57709421  0.50958186
   0.43286961  0.55165361  0.51583024
   0.56713871  0.12800012  0.47404609
   0.81495617  0.90441278  0.86802907
   0.88442205  0.81866139  0.11314961
   0.06819693  0.89615687  0.91484218
   0.73993911  0.25592738  0.21937913
   0.56762642  0.44412308  0.47748947
   0.45926058  0.24560483  0.18694798
   0.54077018  0.76396861  0.81465919
   0.44279185  0.86474576  0.52595183
   0.86715629  0.41725325  0.48957033
   0.11567057  0.20254216  0.86201522
   0.19856204  0.10265589  0.15506658
   0.76745636  0.53991872  0.19380099
   0.94532421  0.29450168  0.15533776
   0.28865155  0.93961129  0.85029851
   0.02132750  0.32187862  0.80997691
   0.99554005  0.33623258  0.49740036
   0.65192627  0.64648707  0.52124374
   0.35898981  0.01099166  0.48723317
   0.66686787  0.68014473  0.80089384
   0.67899629  0.69310159  0.18176481
   0.30683157  0.00529899  0.19097853
   0.01375129  0.65621543  0.49432568
   0.31947133  0.31721059  0.83173393
   0.33827761  0.33557119  0.18104062
   0.70293580  0.99560501  0.81434142
   0.96891381  0.68922734  0.20517299
   0.64985466  0.98004405  0.49698109
   0.35577742  0.34234262  0.50101678
   0.05000500  0.71047560  0.83130995
   0.71974024  0.06834657  0.13601739
   0.11207457  0.25089605  0.14130634
   0.46909907  0.92831477  0.81597972
   0.09287448  0.53049049  0.80922874
   0.22902521  0.42260135  0.51172279
   0.55851582  0.77285671  0.51236416
   0.45041586  0.22101309  0.48336908
   0.87238137  0.72630330  0.86454164
   0.74388763  0.89767107  0.12293639
   0.23466869  0.11350829  0.86411003
   0.91306543  0.48240424  0.18622791
   0.77309662  0.56441236  0.49673701
   0.54303033  0.08642859  0.17187541
   0.21160268  0.78422454  0.53201617
   0.46154110  0.55283148  0.81419467
   0.53828709  0.45720740  0.20774372
   0.89946999  0.11326374  0.85651541
   0.11272369  0.89336777  0.13997982
   0.79890410  0.21035982  0.45977893
   0.01130700  0.26594242  0.98879663
   0.35868940  0.94753157  0.67521992
   0.11280437  0.42765525  0.66653943
   0.54159686  0.65893607  0.66880298
   0.44438719  0.11281276  0.33898746
   0.70818862  0.73614332  0.99752182
   0.26300419  0.02184981  0.02575679
   0.92660429  0.35615920  0.34257255
   0.67485680  0.59490847  0.35727307
   0.08154806  0.64159436  0.65151670
   0.34008986  0.42559131  0.65396848
   0.41788717  0.32693589  0.33389877
   0.75358381  0.01238020  0.98075024
   0.98214908  0.70516231  0.00779942
   0.65778087  0.06229101  0.31312838
   0.58127168  0.89319924  0.65388505
   0.25177040  0.25281388  0.99479620
   0.87778558  0.55678855  0.33574335
 
 position of ions in cartesian coordinates  (Angst):
   7.01541413  3.92386952  4.10566149
  -1.27833169  2.56566632 12.50066490
  12.26841246  2.86603629  1.46441662
   3.13565178  7.72153957  7.85353511
   4.06264961  3.90056387  6.25798087
  -1.22592313 10.38284608 10.96060265
   5.19949381  9.18117750  1.39749815
   8.36238600  1.45284709  3.07027345
   8.67480968  8.89771994 12.79718952
  -3.70175637 11.37979616 12.81157037
   5.60305367  8.83378833 12.56349858
   8.37248937  9.21692194  1.51020618
   1.51623784  2.74494535  1.63988741
  -1.36663256  5.14281525  7.69227035
   9.88173957  4.18711917  3.21998957
   5.36925896  1.31782154  3.08111337
   1.74923945  5.07441620 11.00421191
   8.64568044  1.18366580  6.14342078
  -1.37527964 10.50061016  7.89678239
   5.36093951  6.78580068  3.26556017
   1.78645295 10.49007984 10.94576259
  -2.71560312  7.76309476 10.85161787
   8.57615844  6.49422123  6.44436857
  -1.33342148  5.06297212 10.92041459
   5.57367791  1.33866806  6.31609905
   5.51579182  6.61311463  6.47095103
  -2.91761556  7.73985447  7.71181102
   3.80062502  4.02302903  3.15683740
   3.21481030  7.76726972 11.01703702
  10.19550190  3.93189531  6.34686722
   3.00803941  0.05835107  1.80025885
   1.73281439  5.05829688  7.74933893
   1.74596807 10.33781293  7.72485368
   1.80269491  2.49951029 12.62498454
   8.39545718  6.75193648  3.23180745
  11.02796126  0.02517192 12.48735183
  10.73571640  0.29140977  1.31366136
  11.96686475  1.18729948  1.45565634
  -1.31067556  8.75970108 10.79610419
   0.08560554  5.25964926 11.45387275
  -1.89612178  6.70334813  7.16731839
   2.28313974  6.44829104  7.27836464
   7.01854994  1.52422610  6.74587103
   5.20295610 10.58470532 12.25656601
   6.69549847  9.68088486  1.56515216
  -5.08105836 10.37220812 12.87153694
   8.52516015  3.07371928  3.13006390
   4.87762349  5.21661093  6.75657858
   4.70537741  2.91532073  2.65255758
   2.35577226  8.90971415 11.49822956
   0.29394628 10.10589508  7.38478613
   9.20981290  4.94570942  6.95120925
   0.28565551  2.28308092 12.20920498
   2.06351487  1.21057592  2.20019618
   6.97493026  6.39813755  2.73484861
  11.10341571  3.56217108  2.23085637
  -2.32726818 10.91995655 11.96562472
  -1.83553265  3.66914086 11.45042863
  11.53909752  4.01739731  7.08063449
   4.67331256  7.58788832  7.35835517
   4.93141820  0.12505504  6.93309851
   4.67094371  7.95082365 11.32155402
   4.70802559  8.17579688  2.53972814
   4.22713983  0.08519864  2.72853175
  -4.23400400  7.61010929  6.93269639
   2.32727704  3.65625628 11.77952273
   2.41795203  3.94900302  2.54981689
   3.02803372 11.63957794 11.47661171
   8.75161380  8.17077451  2.89159422
   2.37656165 11.48675926  6.97383379
   2.63648988  3.99357433  7.08837506
  -4.07719404  8.21021372 11.70800175
   9.51414471  0.88921882  1.96904192
  -0.14260317  2.93099044  1.98135216
   0.24648641 10.81871233 11.49232244
  -2.26201674  6.11667470 11.41942178
   0.33626448  4.91107738  7.22204663
   2.52024334  9.05123586  7.21091011
   4.77048581  2.59236074  6.85905878
   7.20828790  8.51307529 12.23244814
   4.21279895 10.58186235  1.68501478
   2.53898879  1.26043960 12.25762716
   9.38202129  5.74874588  2.64412735
   6.90760685  6.64994643  7.02879431
   6.94616178  1.07010130  2.46360587
  -2.36072438  9.13035385  7.46504561
   2.69292574  6.43168469 11.51182768
   4.36366347  5.39639850  2.92724632
  11.74827781  1.35694960 12.19443142
  -4.49902438 10.43611467  1.88502259
   9.66814225  2.52228004  6.54908802
  -1.58188131  2.99350692 13.99270110
  -1.42311343 11.04316149  9.48622538
  -1.29712730  4.93493590  9.40941499
   3.07077383  7.69984558  9.44229374
   5.41215978  1.34430178  4.82396066
   4.87640622  8.58826822 14.10632309
   3.49619075  0.29120738  0.38026978
  10.43815514  4.25791417  4.87770121
   5.33002311  7.00780461  5.04052912
  -3.18472301  7.43112496  9.16843011
   1.86415375  4.94595566  9.24658117
   3.58988089  3.84219263  4.72416574
  10.42167359  0.14247926 13.95886307
   8.81299673  8.38177252  0.09121766
   8.70935561  0.78875720  4.47758211
   2.02755819 10.44394083  9.20508835
   1.83839194  2.87507614 14.09546941
   8.39830449  6.59507633  4.75335622
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   77093

 maximum and minimum number of plane-waves per node :      1934     1925

 maximum number of plane-waves:     77093
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      46651.98 KBytes
  max/ min on nodes  :       1760.93       1016.42


 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    56604. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7405. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
     INWAV:  cpu time      2.8147: real time      2.8286
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =168   NGZ  =180)
  gives a total of 166155 points

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


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


 Maximum index for non-local projection operator          417
 Maximum index for augmentation-charges          354 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0034: real time      0.0034


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




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


    POTLOK:  cpu time      0.5337: real time      0.5358
    SETDIJ:  cpu time      1.7290: real time      1.7337
    TRIAL :  cpu time      2.1609: real time      2.1701
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      4.4311: real time      4.4474

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) :-0.1005768E+04  (-0.1242729E-01)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2145015 magnetization       0.0161480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66637.41696935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37930811
  PAW double counting   =     84640.04839141   -92073.79018285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.54677250
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76815826 eV

  energy without entropy =    -1005.76815826  energy(sigma->0) =    -1005.76815826


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




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


    TRIAL :  cpu time      3.0640: real time      3.0720
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0648: real time      3.0732

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.9450428E-04  (-0.9450246E-04)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2145015 magnetization       0.0161480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66637.41696935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37930811
  PAW double counting   =     84640.04839141   -92073.79018285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.54686701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76825276 eV

  energy without entropy =    -1005.76825276  energy(sigma->0) =    -1005.76825276


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




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


    TRIAL :  cpu time      1.8509: real time      1.8559
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.8518: real time      1.8572

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.3213470E-05  (-0.3215406E-05)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2145015 magnetization       0.0161480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66637.41696935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37930811
  PAW double counting   =     84640.04839141   -92073.79018285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.54687022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76825597 eV

  energy without entropy =    -1005.76825597  energy(sigma->0) =    -1005.76825597


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




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


    TRIAL :  cpu time      1.5891: real time      1.5934
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.5905: real time      1.5949

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.4237954E-06  (-0.4229650E-06)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2145015 magnetization       0.0161480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66637.41696935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37930811
  PAW double counting   =     84640.04839141   -92073.79018285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.54687065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76825640 eV

  energy without entropy =    -1005.76825640  energy(sigma->0) =    -1005.76825640


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




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


    TRIAL :  cpu time      1.5924: real time      1.5964
    CORREC:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1531: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      1.7468: real time      1.7515

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.2181041E-06  (-0.2180223E-06)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100306 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66637.41696935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37930811
  PAW double counting   =     84640.04839141   -92073.79018285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.54687086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76825662 eV

  energy without entropy =    -1005.76825662  energy(sigma->0) =    -1005.76825662


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




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


    POTLOK:  cpu time      0.4719: real time      0.4731
    SETDIJ:  cpu time      1.7713: real time      1.7797
    TRIAL :  cpu time      1.8926: real time      1.8986
    CORREC:  cpu time      2.5845: real time      2.5915
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      6.8599: real time      6.8832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8567877E-04  ( 0.1255706E-07)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100302 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66636.68805054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30882114
  PAW double counting   =     84652.57386780   -92086.35854804
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.16232823
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76817094 eV

  energy without entropy =    -1005.76817094  energy(sigma->0) =    -1005.76817094


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




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


    POTLOK:  cpu time      0.4381: real time      0.4394
    SETDIJ:  cpu time      1.7888: real time      1.7934
    TRIAL :  cpu time      1.8518: real time      1.8570
    CORREC:  cpu time      2.6536: real time      2.6603
    EDDIAG:  cpu time      0.4904: real time      0.4920
    CHARGE:  cpu time      0.1599: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.3836: real time      7.4035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2791057E-07  ( 0.1273269E-07)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100299 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.42534121
  Ewald energy   TEWEN  =     -2952.14411589
  -Hartree energ DENC   =    -66636.68801959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.30882761
  PAW double counting   =     84652.57293493   -92086.35747642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.16250442
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76817097 eV

  energy without entropy =    -1005.76817097  energy(sigma->0) =    -1005.76817097


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


  average scaling for gradient   0.8908


 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 -86.6768       2 -54.2553       3 -52.9070       4 -54.9572       5 -54.9323
       6 -50.7112       7 -52.0486       8 -52.7710       9 -50.3044      10-103.9011
      11-104.7957      12-104.0486      13-105.4050      14-106.1524      15-105.2009
      16-105.3832      17-106.4345      18-105.6703      19-105.1352      20-105.6362
      21-105.4660      22-104.1642      23-105.8753      24 -85.3511      25 -85.3454
      26 -86.3378      27 -84.5866      28 -85.5036      29 -85.5784      30 -84.9176
      31 -84.0054      32 -86.5210      33 -85.5157      34 -85.2206      35 -84.4512
      36 -86.1440      37 -86.3929      38-126.5148      39-122.8640      40-125.6813
      41-125.0913      42-127.3471      43-125.4535      44-125.7271      45-123.4239
      46-122.5336      47-124.9387      48-127.2078      49-125.5441      50-125.5346
      51-125.4653      52-125.1946      53-126.3813      54-124.5290      55-124.9433
      56-124.3029      57-122.6800      58-126.3995      59-125.2172      60-127.1262
      61-125.2237      62-125.3699      63-123.8285      64-124.4415      65-124.9235
      66-125.5154      67-125.3554      68-125.8461      69-124.3948      70-125.5082
      71-127.0670      72-122.5559      73-126.5503      74-124.2662      75-123.1148
      76-125.0011      77-126.2674      78-126.7674      79-126.6137      80-122.7115
      81-126.2227      82-124.8189      83-124.7580      84-126.0808      85-124.0866
      86-124.8867      87-125.7985      88-125.5474      89-126.9102      90-124.2250
      91-125.2266      92-125.7098      93-122.9922      94-125.6734      95-126.9764
      96-125.4258      97-123.6841      98-124.1756      99-125.1182     100-126.1384
     101-124.5460     102-126.5112     103-126.7808     104-127.4158     105-122.3406
     106-124.2624     107-125.6230     108-125.4209     109-125.0252
 
 
 
 E-fermi :   0.9575     XC(G=0):  -6.6063     alpha+bet : -6.0909

 Fermi energy:         0.9575194547

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9035      1.00000
      2    -140.8926      1.00000
      3    -140.2030      1.00000
      4    -138.8418      1.00000
      5    -138.7111      1.00000
      6    -137.9837      1.00000
      7    -136.6445      1.00000
      8    -136.2366      1.00000
      9    -114.0098      1.00000
     10    -107.2585      1.00000
     11    -106.9765      1.00000
     12    -106.6983      1.00000
     13    -106.4964      1.00000
     14    -106.4595      1.00000
     15    -106.2871      1.00000
     16    -106.2282      1.00000
     17    -106.2049      1.00000
     18    -106.0255      1.00000
     19    -105.9597      1.00000
     20    -105.6179      1.00000
     21    -104.9885      1.00000
     22    -104.8711      1.00000
     23    -104.7233      1.00000
     24     -95.1425      1.00000
     25     -95.1334      1.00000
     26     -95.1261      1.00000
     27     -95.1132      1.00000
     28     -95.1008      1.00000
     29     -95.0914      1.00000
     30     -94.4408      1.00000
     31     -94.4261      1.00000
     32     -94.3968      1.00000
     33     -93.1135      1.00000
     34     -93.0531      1.00000
     35     -92.9994      1.00000
     36     -92.9908      1.00000
     37     -92.9117      1.00000
     38     -92.8773      1.00000
     39     -92.2751      1.00000
     40     -92.1649      1.00000
     41     -92.1569      1.00000
     42     -90.8687      1.00000
     43     -90.8583      1.00000
     44     -90.8508      1.00000
     45     -90.4565      1.00000
     46     -90.4508      1.00000
     47     -90.4415      1.00000
     48     -69.9521      1.00000
     49     -69.9344      1.00000
     50     -69.8671      1.00000
     51     -67.0156      1.00000
     52     -66.9824      1.00000
     53     -66.9647      1.00000
     54     -66.7365      1.00000
     55     -66.6929      1.00000
     56     -66.6866      1.00000
     57     -66.4530      1.00000
     58     -66.4231      1.00000
     59     -66.4065      1.00000
     60     -66.2498      1.00000
     61     -66.2298      1.00000
     62     -66.2247      1.00000
     63     -66.1989      1.00000
     64     -66.1930      1.00000
     65     -66.1432      1.00000
     66     -66.0464      1.00000
     67     -66.0429      1.00000
     68     -65.9765      1.00000
     69     -65.9761      1.00000
     70     -65.9654      1.00000
     71     -65.9563      1.00000
     72     -65.9387      1.00000
     73     -65.9298      1.00000
     74     -65.8866      1.00000
     75     -65.7652      1.00000
     76     -65.7542      1.00000
     77     -65.7410      1.00000
     78     -65.7226      1.00000
     79     -65.6968      1.00000
     80     -65.6428      1.00000
     81     -65.3996      1.00000
     82     -65.3577      1.00000
     83     -65.2796      1.00000
     84     -64.7608      1.00000
     85     -64.7268      1.00000
     86     -64.6601      1.00000
     87     -64.6378      1.00000
     88     -64.6011      1.00000
     89     -64.5594      1.00000
     90     -64.4984      1.00000
     91     -64.4546      1.00000
     92     -64.4009      1.00000
     93     -26.0520      1.00000
     94     -26.0454      1.00000
     95     -25.6562      1.00000
     96     -25.1945      1.00000
     97     -25.0670      1.00000
     98     -24.9763      1.00000
     99     -24.9038      1.00000
    100     -24.8504      1.00000
    101     -24.7451      1.00000
    102     -24.5558      1.00000
    103     -24.1968      1.00000
    104     -24.1789      1.00000
    105     -23.8667      1.00000
    106     -23.8362      1.00000
    107     -23.7952      1.00000
    108     -23.6922      1.00000
    109     -23.5994      1.00000
    110     -23.4243      1.00000
    111     -23.3972      1.00000
    112     -23.2455      1.00000
    113     -23.2087      1.00000
    114     -23.1816      1.00000
    115     -23.0971      1.00000
    116     -23.0547      1.00000
    117     -22.9978      1.00000
    118     -22.9415      1.00000
    119     -22.8593      1.00000
    120     -22.8429      1.00000
    121     -22.8101      1.00000
    122     -22.5814      1.00000
    123     -22.5464      1.00000
    124     -22.4008      1.00000
    125     -22.3720      1.00000
    126     -22.2661      1.00000
    127     -22.2373      1.00000
    128     -22.2246      1.00000
    129     -22.1871      1.00000
    130     -22.1315      1.00000
    131     -22.0933      1.00000
    132     -22.0371      1.00000
    133     -21.9923      1.00000
    134     -21.9367      1.00000
    135     -21.9348      1.00000
    136     -21.8186      1.00000
    137     -21.8066      1.00000
    138     -21.7823      1.00000
    139     -21.7331      1.00000
    140     -21.5781      1.00000
    141     -21.5196      1.00000
    142     -21.4909      1.00000
    143     -21.4342      1.00000
    144     -21.3975      1.00000
    145     -21.2670      1.00000
    146     -21.2262      1.00000
    147     -21.0844      1.00000
    148     -20.9918      1.00000
    149     -20.9432      1.00000
    150     -20.8441      1.00000
    151     -20.7377      1.00000
    152     -20.6861      1.00000
    153     -20.5085      1.00000
    154     -20.3665      1.00000
    155     -20.2865      1.00000
    156     -19.9879      1.00000
    157     -19.8854      1.00000
    158     -19.6428      1.00000
    159     -19.2126      1.00000
    160     -19.0355      1.00000
    161     -18.9091      1.00000
    162     -18.7937      1.00000
    163     -18.6568      1.00000
    164     -18.5142      1.00000
    165     -14.6041      1.00000
    166     -14.5424      1.00000
    167     -13.7088      1.00000
    168     -13.4319      1.00000
    169     -13.3320      1.00000
    170     -12.7140      1.00000
    171     -12.5282      1.00000
    172     -12.4240      1.00000
    173     -12.3765      1.00000
    174     -12.1208      1.00000
    175     -11.7654      1.00000
    176     -11.7038      1.00000
    177     -11.5835      1.00000
    178     -11.3635      1.00000
    179     -11.2625      1.00000
    180     -11.1637      1.00000
    181     -11.1037      1.00000
    182     -10.9875      1.00000
    183     -10.7659      1.00000
    184     -10.7323      1.00000
    185     -10.5972      1.00000
    186     -10.4738      1.00000
    187     -10.3364      1.00000
    188     -10.2155      1.00000
    189     -10.0954      1.00000
    190     -10.0696      1.00000
    191      -9.9446      1.00000
    192      -9.8832      1.00000
    193      -9.8278      1.00000
    194      -9.7776      1.00000
    195      -9.7430      1.00000
    196      -9.6941      1.00000
    197      -9.5987      1.00000
    198      -9.4623      1.00000
    199      -9.4001      1.00000
    200      -9.3346      1.00000
    201      -9.2385      1.00000
    202      -9.1467      1.00000
    203      -9.0233      1.00000
    204      -8.9276      1.00000
    205      -8.9115      1.00000
    206      -8.8389      1.00000
    207      -8.8251      1.00000
    208      -8.7561      1.00000
    209      -8.7205      1.00000
    210      -8.6265      1.00000
    211      -8.5802      1.00000
    212      -8.5059      1.00000
    213      -8.4777      1.00000
    214      -8.4420      1.00000
    215      -8.3545      1.00000
    216      -8.2902      1.00000
    217      -8.2504      1.00000
    218      -8.1509      1.00000
    219      -8.0341      1.00000
    220      -8.0138      1.00000
    221      -7.9670      1.00000
    222      -7.9588      1.00000
    223      -7.8504      1.00000
    224      -7.8040      1.00000
    225      -7.7046      1.00000
    226      -7.6965      1.00000
    227      -7.6133      1.00000
    228      -7.5187      1.00000
    229      -7.4480      1.00000
    230      -7.4148      1.00000
    231      -7.3807      1.00000
    232      -7.3455      1.00000
    233      -7.3257      1.00000
    234      -7.2382      1.00000
    235      -7.1494      1.00000
    236      -7.1211      1.00000
    237      -7.0960      1.00000
    238      -6.9847      1.00000
    239      -6.9133      1.00000
    240      -6.8479      1.00000
    241      -6.8001      1.00000
    242      -6.7616      1.00000
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    411       6.0086      0.00000
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    415       6.2051      0.00000
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    450       7.5139      0.00000
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    519       9.6296      0.00000
    520       9.7122      0.00000
 Fermi energy:         0.9575194547

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9034      1.00000
      2    -140.8913      1.00000
      3    -140.2030      1.00000
      4    -138.8418      1.00000
      5    -138.7110      1.00000
      6    -137.9836      1.00000
      7    -136.6445      1.00000
      8    -136.2366      1.00000
      9    -113.9986      1.00000
     10    -107.2585      1.00000
     11    -106.9765      1.00000
     12    -106.6983      1.00000
     13    -106.4964      1.00000
     14    -106.4595      1.00000
     15    -106.2871      1.00000
     16    -106.2282      1.00000
     17    -106.2049      1.00000
     18    -106.0254      1.00000
     19    -105.9597      1.00000
     20    -105.6179      1.00000
     21    -104.9885      1.00000
     22    -104.8711      1.00000
     23    -104.7233      1.00000
     24     -95.1424      1.00000
     25     -95.1318      1.00000
     26     -95.1261      1.00000
     27     -95.1122      1.00000
     28     -95.1008      1.00000
     29     -95.0909      1.00000
     30     -94.4408      1.00000
     31     -94.4261      1.00000
     32     -94.3968      1.00000
     33     -93.1134      1.00000
     34     -93.0531      1.00000
     35     -92.9993      1.00000
     36     -92.9907      1.00000
     37     -92.9113      1.00000
     38     -92.8772      1.00000
     39     -92.2751      1.00000
     40     -92.1649      1.00000
     41     -92.1569      1.00000
     42     -90.8687      1.00000
     43     -90.8583      1.00000
     44     -90.8508      1.00000
     45     -90.4565      1.00000
     46     -90.4508      1.00000
     47     -90.4415      1.00000
     48     -69.9341      1.00000
     49     -69.9095      1.00000
     50     -69.8378      1.00000
     51     -67.0156      1.00000
     52     -66.9824      1.00000
     53     -66.9647      1.00000
     54     -66.7365      1.00000
     55     -66.6929      1.00000
     56     -66.6866      1.00000
     57     -66.4531      1.00000
     58     -66.4232      1.00000
     59     -66.4065      1.00000
     60     -66.2497      1.00000
     61     -66.2299      1.00000
     62     -66.2247      1.00000
     63     -66.1989      1.00000
     64     -66.1931      1.00000
     65     -66.1430      1.00000
     66     -66.0464      1.00000
     67     -66.0429      1.00000
     68     -65.9765      1.00000
     69     -65.9762      1.00000
     70     -65.9653      1.00000
     71     -65.9563      1.00000
     72     -65.9388      1.00000
     73     -65.9298      1.00000
     74     -65.8867      1.00000
     75     -65.7651      1.00000
     76     -65.7542      1.00000
     77     -65.7410      1.00000
     78     -65.7225      1.00000
     79     -65.6967      1.00000
     80     -65.6428      1.00000
     81     -65.3996      1.00000
     82     -65.3577      1.00000
     83     -65.2796      1.00000
     84     -64.7608      1.00000
     85     -64.7268      1.00000
     86     -64.6601      1.00000
     87     -64.6378      1.00000
     88     -64.6011      1.00000
     89     -64.5594      1.00000
     90     -64.4984      1.00000
     91     -64.4546      1.00000
     92     -64.4009      1.00000
     93     -26.0514      1.00000
     94     -26.0412      1.00000
     95     -25.6485      1.00000
     96     -25.1923      1.00000
     97     -25.0665      1.00000
     98     -24.9635      1.00000
     99     -24.9034      1.00000
    100     -24.8503      1.00000
    101     -24.7324      1.00000
    102     -24.5558      1.00000
    103     -24.1944      1.00000
    104     -24.1717      1.00000
    105     -23.8602      1.00000
    106     -23.8337      1.00000
    107     -23.7949      1.00000
    108     -23.6814      1.00000
    109     -23.5955      1.00000
    110     -23.4238      1.00000
    111     -23.3952      1.00000
    112     -23.2371      1.00000
    113     -23.2079      1.00000
    114     -23.1808      1.00000
    115     -23.0947      1.00000
    116     -23.0543      1.00000
    117     -22.9811      1.00000
    118     -22.9365      1.00000
    119     -22.8592      1.00000
    120     -22.8304      1.00000
    121     -22.7932      1.00000
    122     -22.5813      1.00000
    123     -22.5463      1.00000
    124     -22.4007      1.00000
    125     -22.3717      1.00000
    126     -22.2596      1.00000
    127     -22.2296      1.00000
    128     -22.2186      1.00000
    129     -22.1843      1.00000
    130     -22.1244      1.00000
    131     -22.0923      1.00000
    132     -22.0289      1.00000
    133     -21.9853      1.00000
    134     -21.9359      1.00000
    135     -21.9303      1.00000
    136     -21.8138      1.00000
    137     -21.7972      1.00000
    138     -21.7716      1.00000
    139     -21.7329      1.00000
    140     -21.5432      1.00000
    141     -21.5156      1.00000
    142     -21.4817      1.00000
    143     -21.4258      1.00000
    144     -21.3896      1.00000
    145     -21.2613      1.00000
    146     -21.2258      1.00000
    147     -21.0836      1.00000
    148     -20.9904      1.00000
    149     -20.9422      1.00000
    150     -20.8438      1.00000
    151     -20.7365      1.00000
    152     -20.6601      1.00000
    153     -20.5026      1.00000
    154     -20.3625      1.00000
    155     -20.2864      1.00000
    156     -19.9877      1.00000
    157     -19.8854      1.00000
    158     -19.6426      1.00000
    159     -19.2126      1.00000
    160     -19.0355      1.00000
    161     -18.9091      1.00000
    162     -18.7937      1.00000
    163     -18.6568      1.00000
    164     -18.5141      1.00000
    165     -14.6009      1.00000
    166     -14.5399      1.00000
    167     -13.7034      1.00000
    168     -13.4300      1.00000
    169     -13.3279      1.00000
    170     -12.7099      1.00000
    171     -12.5257      1.00000
    172     -12.4208      1.00000
    173     -12.3705      1.00000
    174     -12.1203      1.00000
    175     -11.7620      1.00000
    176     -11.7018      1.00000
    177     -11.5820      1.00000
    178     -11.3592      1.00000
    179     -11.2594      1.00000
    180     -11.1615      1.00000
    181     -11.0997      1.00000
    182     -10.9830      1.00000
    183     -10.7639      1.00000
    184     -10.7281      1.00000
    185     -10.5938      1.00000
    186     -10.4724      1.00000
    187     -10.3351      1.00000
    188     -10.2114      1.00000
    189     -10.0902      1.00000
    190     -10.0683      1.00000
    191      -9.9394      1.00000
    192      -9.8813      1.00000
    193      -9.8250      1.00000
    194      -9.7757      1.00000
    195      -9.7401      1.00000
    196      -9.6929      1.00000
    197      -9.5979      1.00000
    198      -9.4606      1.00000
    199      -9.3979      1.00000
    200      -9.3323      1.00000
    201      -9.2331      1.00000
    202      -9.1403      1.00000
    203      -9.0229      1.00000
    204      -8.9264      1.00000
    205      -8.9089      1.00000
    206      -8.8341      1.00000
    207      -8.8220      1.00000
    208      -8.7519      1.00000
    209      -8.7184      1.00000
    210      -8.6209      1.00000
    211      -8.5778      1.00000
    212      -8.4986      1.00000
    213      -8.4666      1.00000
    214      -8.4379      1.00000
    215      -8.3495      1.00000
    216      -8.2868      1.00000
    217      -8.2480      1.00000
    218      -8.1429      1.00000
    219      -8.0336      1.00000
    220      -8.0119      1.00000
    221      -7.9661      1.00000
    222      -7.9567      1.00000
    223      -7.8457      1.00000
    224      -7.8013      1.00000
    225      -7.6987      1.00000
    226      -7.6732      1.00000
    227      -7.6096      1.00000
    228      -7.5139      1.00000
    229      -7.4438      1.00000
    230      -7.4135      1.00000
    231      -7.3649      1.00000
    232      -7.3401      1.00000
    233      -7.3202      1.00000
    234      -7.2227      1.00000
    235      -7.1485      1.00000
    236      -7.1149      1.00000
    237      -7.0940      1.00000
    238      -6.9785      1.00000
    239      -6.9083      1.00000
    240      -6.8396      1.00000
    241      -6.7930      1.00000
    242      -6.7596      1.00000
    243      -6.7503      1.00000
    244      -6.7186      1.00000
    245      -6.6855      1.00000
    246      -6.6397      1.00000
    247      -6.5761      1.00000
    248      -6.5643      1.00000
    249      -6.5251      1.00000
    250      -6.4645      1.00000
    251      -6.4191      1.00000
    252      -6.3428      1.00000
    253      -6.2927      1.00000
    254      -6.2747      1.00000
    255      -6.2487      1.00000
    256      -6.2158      1.00000
    257      -6.1657      1.00000
    258      -6.1556      1.00000
    259      -6.1087      1.00000
    260      -6.0642      1.00000
    261      -6.0539      1.00000
    262      -6.0092      1.00000
    263      -6.0025      1.00000
    264      -5.9782      1.00000
    265      -5.9514      1.00000
    266      -5.9188      1.00000
    267      -5.8669      1.00000
    268      -5.8513      1.00000
    269      -5.8171      1.00000
    270      -5.8025      1.00000
    271      -5.7396      1.00000
    272      -5.6981      1.00000
    273      -5.6771      1.00000
    274      -5.6663      1.00000
    275      -5.6348      1.00000
    276      -5.5841      1.00000
    277      -5.5685      1.00000
    278      -5.5592      1.00000
    279      -5.5336      1.00000
    280      -5.5153      1.00000
    281      -5.4535      1.00000
    282      -5.4286      1.00000
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    286      -5.3125      1.00000
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    288      -5.2571      1.00000
    289      -5.2478      1.00000
    290      -5.2155      1.00000
    291      -5.2037      1.00000
    292      -5.1909      1.00000
    293      -5.1449      1.00000
    294      -5.1335      1.00000
    295      -5.1092      1.00000
    296      -5.0924      1.00000
    297      -5.0428      1.00000
    298      -5.0132      1.00000
    299      -5.0003      1.00000
    300      -4.9879      1.00000
    301      -4.9703      1.00000
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    304      -4.8923      1.00000
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    308      -4.7360      1.00000
    309      -4.7230      1.00000
    310      -4.6886      1.00000
    311      -4.6641      1.00000
    312      -4.6303      1.00000
    313      -4.5858      1.00000
    314      -4.5676      1.00000
    315      -4.5630      1.00000
    316      -4.5298      1.00000
    317      -4.5164      1.00000
    318      -4.4747      1.00000
    319      -4.4465      1.00000
    320      -4.4107      1.00000
    321      -4.4001      1.00000
    322      -4.3532      1.00000
    323      -4.3039      1.00000
    324      -4.2718      1.00000
    325      -4.2467      1.00000
    326      -4.2332      1.00000
    327      -4.2158      1.00000
    328      -4.2005      1.00000
    329      -4.1570      1.00000
    330      -4.1467      1.00000
    331      -4.0435      1.00000
    332      -4.0335      1.00000
    333      -3.9754      1.00000
    334      -3.9590      1.00000
    335      -3.9345      1.00000
    336      -3.8937      1.00000
    337      -3.8599      1.00000
    338      -3.8185      1.00000
    339      -3.8010      1.00000
    340      -3.7790      1.00000
    341      -3.7713      1.00000
    342      -3.7399      1.00000
    343      -3.7185      1.00000
    344      -3.6625      1.00000
    345      -3.6167      1.00000
    346      -3.5874      1.00000
    347      -3.5610      1.00000
    348      -3.5477      1.00000
    349      -3.5071      1.00000
    350      -3.4167      1.00000
    351      -3.3214      1.00000
    352      -3.3053      1.00000
    353      -3.2745      1.00000
    354      -3.2491      1.00000
    355      -3.2088      1.00000
    356      -3.1959      1.00000
    357      -3.1691      1.00000
    358      -3.1550      1.00000
    359      -3.0947      1.00000
    360      -3.0244      1.00000
    361      -2.9621      1.00000
    362      -2.9236      1.00000
    363      -2.8986      1.00000
    364      -2.8624      1.00000
    365      -2.8157      1.00000
    366      -2.7895      1.00000
    367      -2.7293      1.00000
    368      -2.6966      1.00000
    369      -2.5879      1.00000
    370      -2.5600      1.00000
    371      -2.5047      1.00000
    372      -2.3514      1.00000
    373      -2.3167      1.00000
    374      -2.1841      1.00000
    375      -1.7963      1.00000
    376      -1.6795      1.00000
    377      -1.6377      1.00000
    378      -1.4680      1.00000
    379      -1.3205      1.00000
    380      -1.1723      1.00000
    381      -0.4854      1.00000
    382      -0.4686      1.00000
    383      -0.4184      1.00000
    384      -0.3186      1.00000
    385      -0.1278      1.00000
    386       2.0516      0.00000
    387       3.4129      0.00000
    388       4.0662      0.00000
    389       4.4358      0.00000
    390       4.5401      0.00000
    391       4.6060      0.00000
    392       4.6589      0.00000
    393       4.8108      0.00000
    394       5.0521      0.00000
    395       5.1722      0.00000
    396       5.2303      0.00000
    397       5.2789      0.00000
    398       5.3876      0.00000
    399       5.4038      0.00000
    400       5.5158      0.00000
    401       5.5537      0.00000
    402       5.6253      0.00000
    403       5.6473      0.00000
    404       5.6881      0.00000
    405       5.7533      0.00000
    406       5.7742      0.00000
    407       5.8100      0.00000
    408       5.8356      0.00000
    409       5.9710      0.00000
    410       5.9907      0.00000
    411       6.0344      0.00000
    412       6.0600      0.00000
    413       6.0883      0.00000
    414       6.1777      0.00000
    415       6.2479      0.00000
    416       6.2883      0.00000
    417       6.3261      0.00000
    418       6.3526      0.00000
    419       6.4252      0.00000
    420       6.4345      0.00000
    421       6.4708      0.00000
    422       6.5614      0.00000
    423       6.5813      0.00000
    424       6.6002      0.00000
    425       6.6277      0.00000
    426       6.6458      0.00000
    427       6.7763      0.00000
    428       6.8184      0.00000
    429       6.8543      0.00000
    430       6.8693      0.00000
    431       6.9013      0.00000
    432       6.9426      0.00000
    433       7.0423      0.00000
    434       7.0504      0.00000
    435       7.0982      0.00000
    436       7.1208      0.00000
    437       7.1702      0.00000
    438       7.1997      0.00000
    439       7.2119      0.00000
    440       7.2539      0.00000
    441       7.2900      0.00000
    442       7.3057      0.00000
    443       7.3463      0.00000
    444       7.3821      0.00000
    445       7.4035      0.00000
    446       7.4213      0.00000
    447       7.4686      0.00000
    448       7.4861      0.00000
    449       7.5092      0.00000
    450       7.5219      0.00000
    451       7.5492      0.00000
    452       7.6060      0.00000
    453       7.6326      0.00000
    454       7.6518      0.00000
    455       7.6594      0.00000
    456       7.6955      0.00000
    457       7.7013      0.00000
    458       7.7485      0.00000
    459       7.7589      0.00000
    460       7.8147      0.00000
    461       7.8328      0.00000
    462       7.8922      0.00000
    463       7.8974      0.00000
    464       7.9224      0.00000
    465       7.9531      0.00000
    466       7.9672      0.00000
    467       8.0104      0.00000
    468       8.0312      0.00000
    469       8.0491      0.00000
    470       8.0882      0.00000
    471       8.1163      0.00000
    472       8.1290      0.00000
    473       8.1596      0.00000
    474       8.1818      0.00000
    475       8.2200      0.00000
    476       8.2451      0.00000
    477       8.2751      0.00000
    478       8.3120      0.00000
    479       8.3445      0.00000
    480       8.3525      0.00000
    481       8.4034      0.00000
    482       8.4223      0.00000
    483       8.4455      0.00000
    484       8.4724      0.00000
    485       8.5095      0.00000
    486       8.5233      0.00000
    487       8.5711      0.00000
    488       8.5997      0.00000
    489       8.6034      0.00000
    490       8.6542      0.00000
    491       8.6884      0.00000
    492       8.7341      0.00000
    493       8.7723      0.00000
    494       8.8113      0.00000
    495       8.8505      0.00000
    496       8.8702      0.00000
    497       8.8964      0.00000
    498       8.9396      0.00000
    499       8.9485      0.00000
    500       9.0062      0.00000
    501       9.0280      0.00000
    502       9.0719      0.00000
    503       9.1466      0.00000
    504       9.1628      0.00000
    505       9.1728      0.00000
    506       9.1905      0.00000
    507       9.2052      0.00000
    508       9.2465      0.00000
    509       9.2622      0.00000
    510       9.3021      0.00000
    511       9.4019      0.00000
    512       9.4247      0.00000
    513       9.4542      0.00000
    514       9.4868      0.00000
    515       9.5094      0.00000
    516       9.5532      0.00000
    517       9.5696      0.00000
    518       9.5919      0.00000
    519       9.6356      0.00000
    520       9.7183      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.955  16.064 -16.307  -0.021   0.007   0.031  -0.018   0.008
 16.064   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.307  -6.572  15.438  -0.001   0.006   0.001  -0.001  -0.004
 -0.021   0.000  -0.001 -73.288   0.003  -0.034 -63.898   0.004
  0.007  -0.007   0.006   0.003 -73.246  -0.022   0.004 -63.860
  0.031   0.001   0.001  -0.034  -0.022 -73.272  -0.031  -0.022
 -0.018  -0.000  -0.001 -63.898   0.004  -0.031 -55.765   0.004
  0.008  -0.008  -0.004   0.004 -63.860  -0.022   0.004 -55.731
  0.026   0.003   0.005  -0.031  -0.022 -63.881  -0.028  -0.021
 -0.002   0.007  -0.011   8.577  -0.009  -0.000   5.012  -0.012
  0.037   0.016  -0.058  -0.009   8.576   0.013  -0.012   5.007
 -0.009  -0.017   0.041  -0.000   0.013   8.562   0.007   0.020
 -0.041  -0.003  -0.018   0.017   0.000  -0.019   0.017   0.002
  0.006   0.005   0.008   0.018  -0.014   0.000   0.014  -0.013
  0.021  -0.001  -0.007   0.009   0.020  -0.010   0.008   0.017
 -0.029  -0.009  -0.013   0.000   0.015   0.019   0.002   0.015
  0.011   0.005   0.005   0.011   0.001   0.016   0.008  -0.000
  0.009  -0.004   0.066  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.043  -0.021   0.007   0.008  -0.021   0.006
 -0.020   0.000   0.013  -0.005  -0.015   0.003  -0.004  -0.018
 -0.010  -0.001   0.082   0.008  -0.004  -0.030   0.006  -0.002
  0.007  -0.000  -0.038  -0.018  -0.005  -0.005  -0.013  -0.003
  0.014   0.026  -0.017  -0.013  -0.013   0.022  -0.016  -0.013
 -0.025  -0.017   0.009   0.027   0.001  -0.013   0.026   0.003
  0.014   0.003   0.003  -0.002   0.016   0.008  -0.002   0.016
  0.037   0.032  -0.023  -0.013  -0.009   0.038  -0.013  -0.012
 -0.020  -0.015   0.010   0.017   0.006  -0.009   0.017   0.006
 -0.010  -0.002   0.025   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.004  -0.006  -0.005
  0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.003   0.003   0.008  -0.002   0.003
 -0.000  -0.000  -0.001   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.018  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.013   0.004   0.014   0.015
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.005  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.021  -0.007  -0.007   0.022
  0.002   0.005   0.004   0.008  -0.004   0.015   0.008  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.920  16.050 -16.326  -0.031  -0.001   0.044  -0.028  -0.002
 16.050   3.749  -6.501   0.006  -0.004  -0.006   0.006  -0.002
-16.326  -6.501  15.833  -0.021  -0.027   0.039  -0.012  -0.014
 -0.031   0.006  -0.021 -73.271  -0.007  -0.011 -63.888  -0.002
 -0.001  -0.004  -0.027  -0.007 -73.227   0.002  -0.002 -63.850
  0.044  -0.006   0.039  -0.011   0.002 -73.271  -0.016  -0.005
 -0.028   0.006  -0.012 -63.888  -0.002  -0.016 -55.757   0.001
 -0.002  -0.002  -0.014  -0.002 -63.850  -0.005   0.001 -55.723
  0.041  -0.006   0.021  -0.016  -0.005 -63.882  -0.018  -0.010
 -0.028  -0.001   0.025   8.553  -0.040   0.054   4.999  -0.044
  0.002   0.006   0.034  -0.040   8.560   0.068  -0.044   5.003
  0.034  -0.003  -0.044   0.054   0.068   8.494   0.062   0.076
 -0.016  -0.029   0.032   0.023   0.010  -0.034   0.018   0.009
 -0.004   0.021  -0.021   0.015  -0.019   0.010   0.015  -0.016
  0.026  -0.009   0.010   0.011   0.027  -0.013   0.009   0.026
 -0.003  -0.036   0.037   0.010   0.021   0.006   0.009   0.017
  0.002   0.016  -0.015   0.005  -0.004   0.021   0.002  -0.004
 -0.036   0.013   0.076  -0.018  -0.005   0.021  -0.018  -0.004
  0.036  -0.010  -0.051  -0.012   0.018  -0.005  -0.010   0.016
 -0.034   0.006   0.021  -0.009  -0.018   0.010  -0.009  -0.014
 -0.055   0.017   0.090  -0.005  -0.019  -0.007  -0.004  -0.018
  0.024  -0.007  -0.041  -0.013   0.002  -0.018  -0.012   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.021   0.032   0.002
 -0.063  -0.027   0.013  -0.014  -0.025   0.003  -0.014  -0.024
  0.036   0.007  -0.001   0.013  -0.013  -0.019   0.012  -0.014
  0.108   0.050  -0.023   0.003   0.038  -0.019   0.002   0.036
 -0.047  -0.022   0.011   0.027  -0.002   0.036   0.027  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.022   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.003  -0.011  -0.006   0.019  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.021  -0.000   0.002  -0.015
 -0.002  -0.001   0.000  -0.004   0.011  -0.022  -0.003   0.008
 -0.001  -0.000   0.001   0.018   0.000   0.008   0.014   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.016
 -0.009   0.000  -0.004   0.035   0.041  -0.036   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.010  -0.002  -0.011  -0.015
 -0.006   0.000  -0.004   0.017   0.003  -0.033   0.020   0.006
  0.002   0.002   0.001  -0.002   0.027  -0.014  -0.004   0.035
  0.004  -0.001   0.002  -0.003  -0.019   0.032   0.001  -0.022
  0.001   0.001   0.000  -0.026  -0.001  -0.006  -0.032  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.102  -0.000   0.030  -0.171   0.045  -0.032   0.183  -0.048  -0.000  -0.006   0.003   0.177  -0.111   0.018   0.211
  0.005  -0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.030   0.001   2.310   0.223  -0.330  -0.349  -0.239   0.353   0.011   0.006  -0.009   0.053  -0.048   0.020   0.056
 -0.000  -0.171   0.002   0.223   2.444  -0.436  -0.239  -0.491   0.467   0.006   0.015  -0.012   0.039  -0.011  -0.005   0.036
  0.001   0.045  -0.002  -0.330  -0.436   2.720   0.353   0.467  -0.788  -0.009  -0.012   0.022  -0.116   0.057  -0.044  -0.094
  0.001  -0.032  -0.001  -0.349  -0.239   0.353   0.396   0.255  -0.378  -0.010  -0.007   0.010  -0.057   0.052  -0.022  -0.061
  0.000   0.183  -0.002  -0.239  -0.491   0.467   0.255   0.546  -0.500  -0.007  -0.015   0.013  -0.042   0.012   0.004  -0.039
 -0.001  -0.048   0.002   0.353   0.467  -0.788  -0.378  -0.500   0.865   0.010   0.013  -0.022   0.127  -0.062   0.048   0.103
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.177  -0.000   0.053   0.039  -0.116  -0.057  -0.042   0.127   0.001   0.002  -0.004   1.964   0.021  -0.003  -0.036
 -0.000  -0.111   0.000  -0.048  -0.011   0.057   0.052   0.012  -0.062  -0.001  -0.000   0.002   0.021   1.989   0.004   0.023
 -0.000   0.018  -0.000   0.020  -0.005  -0.044  -0.022   0.004   0.048   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.211  -0.001   0.056   0.036  -0.094  -0.061  -0.039   0.103   0.002   0.001  -0.002  -0.036   0.023  -0.007   1.955
 -0.000  -0.094   0.000  -0.092  -0.017   0.033   0.100   0.019  -0.036  -0.003  -0.001   0.001   0.015  -0.007   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.040   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.018   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.002   0.015   0.009   0.002  -0.017  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.028  -0.000  -0.021  -0.029   0.042   0.023   0.032  -0.046  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.012   0.011  -0.024  -0.012  -0.012   0.026   0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.002
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.004   0.006   0.003   0.004  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.004   0.000   0.018   0.020  -0.025  -0.014  -0.017   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.006  -0.000  -0.001   0.004  -0.000   0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
  0.000   0.000   0.000  -0.000   0.011   0.001  -0.000  -0.007  -0.000  -0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.019   0.006   0.010  -0.015  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.006   0.000  -0.004   0.003  -0.000   0.002  -0.000  -0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 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   0.615  -0.001  -0.169  -0.385   0.381   0.184   0.419  -0.415  -0.005  -0.012   0.012  -0.107   0.066  -0.033  -0.111
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.106   0.119   0.002   0.003  -0.003   0.070  -0.064   0.021   0.024
 -0.000  -0.385   0.001   0.096   0.225  -0.214  -0.106  -0.245   0.236   0.003   0.007  -0.006   0.040  -0.042  -0.041   0.080
  0.000   0.381  -0.001  -0.107  -0.214   0.241   0.119   0.236  -0.265  -0.003  -0.006   0.007  -0.073   0.030  -0.046  -0.099
  0.000   0.184  -0.000  -0.067  -0.106   0.119   0.074   0.117  -0.133  -0.002  -0.003   0.004  -0.077   0.070  -0.022  -0.026
  0.000   0.419  -0.001  -0.106  -0.245   0.236   0.117   0.267  -0.260  -0.003  -0.008   0.008  -0.043   0.046   0.045  -0.087
 -0.000  -0.415   0.001   0.119   0.236  -0.265  -0.133  -0.260   0.292   0.004   0.008  -0.008   0.080  -0.032   0.050   0.107
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.006   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.107   0.001   0.070   0.040  -0.073  -0.077  -0.043   0.080   0.003   0.001  -0.003   0.011  -0.008   0.002   0.017
  0.000   0.066  -0.000  -0.064  -0.042   0.030   0.070   0.046  -0.032  -0.002  -0.002   0.001  -0.008   0.000  -0.002  -0.010
 -0.000  -0.033   0.000   0.021  -0.041  -0.046  -0.022   0.045   0.050   0.001  -0.002  -0.002   0.002  -0.002  -0.007   0.004
 -0.000  -0.111   0.001   0.024   0.080  -0.099  -0.026  -0.087   0.107   0.001   0.003  -0.004   0.017  -0.010   0.004   0.012
  0.000   0.046  -0.000   0.004  -0.016   0.065  -0.005   0.018  -0.071   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.005
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.005  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.002
 -0.000   0.005  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.002  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.003  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.006
  0.000   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.2713: real time      0.2720
    STRESS:  cpu time      2.8102: real time      2.8179
    FORCOR:  cpu time      0.4219: real time      0.4231
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   991.42534   991.42534   991.42534
  Ewald    3003.05852  -541.12198 -5414.42543  -403.23983   247.95105 -2196.86695
  Hartree 25667.58590 22655.99150 18313.11060  -407.69449   220.16688 -2071.41388
  E(xc)   -4579.85663 -4579.94584 -4578.67533    -0.03635     0.20570    -0.29333
  Local  -44049.33147-37501.76030-28285.01950   808.53570  -467.04121  4265.72352
  n-local   442.24901   428.94048   415.88731     1.05731    -2.39521     3.34713
  augment  3755.77222  3756.74488  3759.13863     0.80613    -0.47557     0.38303
  Kinetic 14767.63595 14788.93031 14797.16488     0.57003     1.45819    -1.02719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.46115    -0.79561    -1.39350    -0.00150    -0.13017    -0.14767
  in kB      -1.01394    -0.55210    -0.96699    -0.00104    -0.09033    -0.10247
  external pressure =       -0.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2308.84
      direct lattice vectors                 reciprocal lattice vectors
    13.850985601  0.148143013  0.066920507     0.071750698  0.041734756 -0.000008947
    -6.794572114 11.681252250 -0.120719766    -0.000913390  0.085083211  0.000700391
     0.069246294 -0.116008290 14.182945712    -0.000346321  0.000527275  0.070513218

  length of vectors
    13.851939461 13.514156933 14.183589181     0.083005738  0.085090997  0.070516040


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.254E+03 -.219E+03 -.312E+02   -.258E+03 0.219E+03 0.395E+02   0.322E+01 0.980E-01 -.803E+01
   0.203E+03 -.685E+02 0.317E+03   -.202E+03 0.726E+02 -.311E+03   -.138E+01 -.409E+01 -.659E+01
   -.651E+02 -.277E+03 -.203E+03   0.676E+02 0.285E+03 0.210E+03   -.252E+01 -.872E+01 -.710E+01
   -.153E+03 -.195E+03 0.145E+03   0.153E+03 0.197E+03 -.144E+03   0.407E+00 -.205E+01 -.108E+01
   0.299E+03 0.187E+03 -.286E+03   -.298E+03 -.189E+03 0.285E+03   -.890E+00 0.236E+01 0.131E+01
   -.321E+02 -.293E+03 -.227E+03   0.299E+02 0.293E+03 0.227E+03   0.219E+01 0.148E+00 -.285E+00
   0.355E+03 0.607E+02 -.198E+03   -.346E+03 -.701E+02 0.196E+03   -.956E+01 0.942E+01 0.275E+01
   -.137E+03 0.565E+03 0.373E+03   0.127E+03 -.563E+03 -.364E+03   0.103E+02 -.138E+01 -.855E+01
   -.294E+02 0.343E+03 0.281E+03   0.302E+02 -.343E+03 -.279E+03   -.784E+00 -.414E+00 -.178E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.564E-01 0.740E+01 0.170E+01
   0.246E+02 0.284E+03 0.297E+03   -.152E+02 -.287E+03 -.292E+03   -.937E+01 0.384E+01 -.478E+01
   -.261E+03 0.207E+02 -.280E+03   0.260E+03 -.245E+02 0.273E+03   0.499E+00 0.383E+01 0.697E+01
   0.113E+02 -.271E+03 -.150E+03   -.154E+02 0.267E+03 0.154E+03   0.415E+01 0.405E+01 -.318E+01
   -.734E+02 0.226E+03 0.186E+03   0.686E+02 -.224E+03 -.186E+03   0.475E+01 -.115E+01 -.169E+00
   -.491E+03 -.263E+03 0.225E+03   0.492E+03 0.261E+03 -.228E+03   -.773E+00 0.246E+01 0.352E+01
   0.146E+03 0.459E+03 0.296E+03   -.144E+03 -.464E+03 -.297E+03   -.213E+01 0.469E+01 0.760E+00
   -.239E+03 0.910E+02 -.148E+03   0.237E+03 -.919E+02 0.153E+03   0.187E+01 0.898E+00 -.453E+01
   -.344E+03 0.243E+03 -.326E+03   0.344E+03 -.244E+03 0.321E+03   0.214E+00 0.492E+00 0.552E+01
   0.281E+03 -.653E+02 0.218E+03   -.282E+03 0.685E+02 -.207E+03   0.968E+00 -.320E+01 -.108E+02
   0.340E+03 -.243E+03 0.129E+03   -.339E+03 0.248E+03 -.136E+03   -.251E+00 -.519E+01 0.657E+01
   -.399E+02 -.301E+03 -.162E+03   0.280E+02 0.301E+03 0.165E+03   0.118E+02 0.142E+00 -.326E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.140E+03   0.228E+01 -.800E+01 -.346E+01
   -.274E+02 -.360E+03 -.375E+03   0.320E+02 0.360E+03 0.371E+03   -.459E+01 0.871E-01 0.390E+01
   0.105E+03 0.380E+02 -.529E+02   -.106E+03 -.325E+02 0.525E+02   0.585E+00 -.582E+01 0.419E+00
   0.124E+03 0.112E+03 -.153E+03   -.122E+03 -.117E+03 0.150E+03   -.235E+01 0.505E+01 0.216E+01
   -.432E+02 -.167E+03 -.134E+03   0.473E+02 0.169E+03 0.130E+03   -.419E+01 -.137E+01 0.404E+01
   0.802E+02 -.992E+02 0.990E+02   -.806E+02 0.993E+02 -.963E+02   0.350E+00 -.919E-01 -.287E+01
   0.186E+03 -.830E+02 0.120E+03   -.186E+03 0.834E+02 -.126E+03   -.213E+00 -.479E+00 0.562E+01
   -.720E+02 0.769E+02 -.949E+02   0.737E+02 -.751E+02 0.100E+03   -.183E+01 -.194E+01 -.572E+01
   -.156E+03 0.902E+02 -.149E+03   0.155E+03 -.897E+02 0.148E+03   0.260E+00 -.483E+00 0.950E+00
   -.587E+02 0.952E+02 -.110E+03   0.588E+02 -.963E+02 0.108E+03   -.398E-01 0.121E+01 0.189E+01
   0.745E+02 0.134E+03 0.518E+02   -.781E+02 -.135E+03 -.496E+02   0.376E+01 0.843E+00 -.230E+01
   -.949E+02 -.472E+02 0.789E+02   0.917E+02 0.514E+02 -.774E+02   0.337E+01 -.433E+01 -.154E+01
   -.132E+03 -.465E+02 0.968E+02   0.137E+03 0.440E+02 -.959E+02   -.544E+01 0.257E+01 -.955E+00
   -.160E+03 -.155E+03 0.823E+02   0.161E+03 0.157E+03 -.832E+02   -.115E+01 -.218E+01 0.102E+01
   0.684E+02 -.664E+02 0.123E+03   -.678E+02 0.606E+02 -.128E+03   -.695E+00 0.612E+01 0.510E+01
   0.944E+02 0.748E+02 -.395E+02   -.922E+02 -.759E+02 0.434E+02   -.226E+01 0.123E+01 -.403E+01
   -.113E+03 0.221E+03 -.163E+03   0.148E+03 -.224E+03 0.169E+03   -.348E+02 0.273E+01 -.585E+01
   -.207E+03 0.222E+03 -.100E+03   0.224E+03 -.239E+03 0.975E+02   -.170E+02 0.170E+02 0.291E+01
   0.628E+02 -.133E+03 -.255E+03   -.442E+02 0.143E+03 0.278E+03   -.187E+02 -.999E+01 -.233E+02
   -.109E+03 -.157E+03 0.318E+03   0.130E+03 0.152E+03 -.341E+03   -.210E+02 0.554E+01 0.233E+02
   0.228E+03 0.589E+02 0.292E+03   -.232E+03 -.465E+02 -.319E+03   0.471E+01 -.124E+02 0.271E+02
   0.333E+02 -.466E+02 -.388E+03   -.942E+01 0.575E+02 0.409E+03   -.240E+02 -.109E+02 -.214E+02
   -.996E+02 -.109E+03 0.266E+03   0.130E+03 0.905E+02 -.274E+03   -.300E+02 0.186E+02 0.762E+01
   -.885E+02 -.237E+03 -.218E+03   0.101E+03 0.254E+03 0.223E+03   -.126E+02 -.175E+02 -.488E+01
   0.179E+03 -.216E+03 0.133E+03   -.196E+03 0.233E+03 -.130E+03   0.176E+02 -.166E+02 -.240E+01
   -.110E+03 -.470E+02 0.338E+03   0.105E+03 0.612E+02 -.345E+03   0.524E+01 -.142E+02 0.676E+01
   -.129E+03 -.105E+03 -.342E+03   0.130E+03 0.930E+02 0.362E+03   -.125E+01 0.121E+02 -.209E+02
   0.800E+02 -.670E+02 0.384E+03   -.596E+02 0.527E+02 -.405E+03   -.205E+02 0.143E+02 0.218E+02
   0.799E+02 0.110E+03 -.302E+03   -.102E+03 -.943E+02 0.325E+03   0.218E+02 -.157E+02 -.232E+02
   -.261E+02 0.143E+03 0.260E+03   -.835E-01 -.155E+03 -.278E+03   0.263E+02 0.127E+02 0.174E+02
   0.218E+02 0.118E+03 -.418E+03   -.424E+02 -.110E+03 0.442E+03   0.207E+02 -.765E+01 -.248E+02
   -.194E+03 0.141E+03 0.286E+03   0.190E+03 -.155E+03 -.305E+03   0.452E+01 0.141E+02 0.191E+02
   0.110E+03 0.139E+03 -.309E+03   -.131E+03 -.129E+03 0.329E+03   0.203E+02 -.102E+02 -.203E+02
   -.590E+02 -.403E+01 0.358E+03   0.410E+02 -.116E+02 -.381E+03   0.181E+02 0.157E+02 0.227E+02
   -.585E+02 -.244E+03 0.171E+01   0.480E+02 0.252E+03 0.228E+01   0.105E+02 -.868E+01 -.403E+01
   -.704E+02 -.194E+03 -.121E+03   0.675E+02 0.200E+03 0.131E+03   0.287E+01 -.549E+01 -.980E+01
   0.371E+03 -.498E+02 0.228E+03   -.399E+03 0.361E+02 -.238E+03   0.282E+02 0.138E+02 0.962E+01
   -.160E+03 0.372E+03 -.306E+02   0.186E+03 -.389E+03 0.426E+02   -.258E+02 0.172E+02 -.120E+02
   -.366E+03 -.290E+03 -.500E+02   0.378E+03 0.316E+03 0.647E+02   -.122E+02 -.262E+02 -.148E+02
   0.377E+03 0.431E+02 0.473E+02   -.404E+03 -.654E+02 -.418E+02   0.277E+02 0.223E+02 -.558E+01
   -.195E+03 0.245E+03 0.159E+03   0.233E+03 -.251E+03 -.164E+03   -.378E+02 0.542E+01 0.509E+01
   0.446E+03 -.371E+02 -.182E+03   -.467E+03 0.360E+02 0.196E+03   0.211E+02 0.107E+01 -.138E+02
   -.126E+02 0.432E+03 -.105E+03   0.313E+02 -.450E+03 0.127E+03   -.188E+02 0.185E+02 -.228E+02
   0.820E+02 -.395E+03 0.988E+01   -.105E+03 0.410E+03 -.255E+02   0.235E+02 -.157E+02 0.157E+02
   -.377E+03 0.782E+02 0.188E+02   0.403E+03 -.650E+02 -.325E+02   -.259E+02 -.132E+02 0.138E+02
   0.213E+03 -.347E+03 -.225E+02   -.245E+03 0.361E+03 0.156E+02   0.324E+02 -.145E+02 0.697E+01
   0.487E+02 -.332E+03 0.122E+03   -.729E+02 0.345E+03 -.145E+03   0.243E+02 -.133E+02 0.232E+02
   -.309E+03 -.149E+03 -.228E+03   0.326E+03 0.182E+03 0.234E+03   -.171E+02 -.334E+02 -.630E+01
   -.377E+03 0.541E+02 -.555E+02   0.405E+03 -.361E+02 0.446E+02   -.277E+02 -.180E+02 0.110E+02
   0.337E+03 0.315E+03 -.140E+03   -.341E+03 -.347E+03 0.138E+03   0.349E+01 0.320E+02 0.238E+01
   0.586E+02 0.205E+03 0.132E+03   -.571E+02 -.211E+03 -.141E+03   -.145E+01 0.513E+01 0.875E+01
   0.232E+02 0.208E+03 0.197E+03   -.431E+02 -.199E+03 -.197E+03   0.201E+02 -.903E+01 -.386E+00
   -.999E+02 -.233E+03 -.387E+03   0.110E+03 0.242E+03 0.407E+03   -.103E+02 -.819E+01 -.202E+02
   -.740E+02 -.320E+03 -.381E+03   0.766E+02 0.334E+03 0.401E+03   -.258E+01 -.145E+02 -.203E+02
   0.178E+03 0.148E+03 -.296E+03   -.205E+03 -.132E+03 0.320E+03   0.270E+02 -.166E+02 -.242E+02
   -.980E+01 0.192E+03 0.297E+03   -.147E+02 -.200E+03 -.321E+03   0.246E+02 0.832E+01 0.242E+02
   -.267E+02 -.220E+03 0.377E+03   0.330E+02 0.218E+03 -.408E+03   -.626E+01 0.181E+01 0.308E+02
   0.694E+02 0.246E+03 -.462E+03   -.745E+02 -.244E+03 0.492E+03   0.515E+01 -.238E+01 -.307E+02
   0.577E+02 0.322E+03 0.394E+03   -.605E+02 -.336E+03 -.411E+03   0.283E+01 0.137E+02 0.176E+02
   0.281E+03 0.112E+02 -.270E+03   -.289E+03 -.360E+02 0.293E+03   0.787E+01 0.249E+02 -.229E+02
   -.138E+03 -.124E+03 0.343E+03   0.157E+03 0.100E+03 -.364E+03   -.193E+02 0.237E+02 0.212E+02
   -.289E+03 -.257E+03 0.374E+03   0.312E+03 0.249E+03 -.401E+03   -.233E+02 0.804E+01 0.271E+02
   0.876E+01 -.204E+03 -.417E+03   0.156E+02 0.208E+03 0.444E+03   -.244E+02 -.323E+01 -.265E+02
   0.108E+03 0.399E+03 0.497E+03   -.117E+03 -.411E+03 -.520E+03   0.956E+01 0.129E+02 0.232E+02
   0.216E+03 -.485E+02 0.278E+03   -.213E+03 0.729E+02 -.293E+03   -.289E+01 -.245E+02 0.145E+02
   -.172E+03 0.442E+02 -.330E+03   0.170E+03 -.663E+02 0.354E+03   0.204E+01 0.222E+02 -.243E+02
   0.318E+03 -.102E+03 0.308E+03   -.314E+03 0.128E+03 -.321E+03   -.385E+01 -.260E+02 0.136E+02
   0.178E+03 0.937E+02 0.354E+03   -.175E+03 -.830E+02 -.373E+03   -.339E+01 -.108E+02 0.193E+02
   -.168E+03 0.160E+02 -.313E+03   0.158E+03 -.402E+02 0.327E+03   0.941E+01 0.242E+02 -.140E+02
   -.300E+03 0.937E+02 -.339E+03   0.298E+03 -.118E+03 0.352E+03   0.117E+01 0.248E+02 -.128E+02
   0.179E+03 -.379E+03 0.143E+02   -.188E+03 0.399E+03 -.106E+02   0.970E+01 -.199E+02 -.367E+01
   0.163E+03 -.442E+03 0.516E+02   -.168E+03 0.465E+03 -.549E+02   0.514E+01 -.223E+02 0.330E+01
   0.770E+02 0.213E+03 -.456E+02   -.753E+02 -.221E+03 0.229E+02   -.174E+01 0.774E+01 0.228E+02
   -.125E+03 0.823E+01 -.204E+03   0.119E+03 -.107E+02 0.200E+03   0.560E+01 0.252E+01 0.410E+01
   0.195E+03 0.307E+03 -.124E+03   -.200E+03 -.308E+03 0.983E+02   0.517E+01 0.465E+00 0.255E+02
   0.350E+03 0.338E+03 0.984E+02   -.369E+03 -.352E+03 -.109E+03   0.187E+02 0.146E+02 0.104E+02
   -.329E+03 -.702E+02 -.296E+02   0.351E+03 0.825E+02 0.675E+01   -.219E+02 -.124E+02 0.229E+02
   -.441E+03 -.682E+02 -.889E+02   0.457E+03 0.788E+02 0.665E+02   -.162E+02 -.107E+02 0.226E+02
   0.127E+03 -.369E+03 -.951E+02   -.134E+03 0.386E+03 0.691E+02   0.671E+01 -.170E+02 0.261E+02
   0.303E+03 0.681E+02 0.450E+02   -.319E+03 -.813E+02 -.196E+02   0.156E+02 0.132E+02 -.255E+02
   -.895E+02 0.234E+03 0.273E+02   0.954E+02 -.240E+03 -.200E+01   -.595E+01 0.628E+01 -.254E+02
   0.430E+03 0.423E+02 0.137E+03   -.449E+03 -.489E+02 -.131E+03   0.194E+02 0.664E+01 -.574E+01
   0.317E+03 -.170E+02 0.633E+02   -.349E+03 0.194E+02 -.670E+02   0.321E+02 -.249E+01 0.369E+01
   -.263E+03 0.474E+03 -.796E+02   0.274E+03 -.499E+03 0.882E+02   -.110E+02 0.251E+02 -.871E+01
   -.236E+03 0.522E+03 -.854E+02   0.245E+03 -.543E+03 0.928E+02   -.862E+01 0.212E+02 -.740E+01
   -.185E+03 -.202E+03 0.768E+02   0.197E+03 0.206E+03 -.526E+02   -.125E+02 -.387E+01 -.244E+02
   -.176E+03 -.264E+03 0.787E+02   0.181E+03 0.280E+03 -.557E+02   -.514E+01 -.157E+02 -.231E+02
   -.136E+03 -.308E+03 0.931E+01   0.134E+03 0.305E+03 0.107E+02   0.250E+01 0.249E+01 -.201E+02
 -----------------------------------------------------------------------------------------------
   -.180E+02 -.156E+02 0.254E+02   -.682E-12 0.625E-12 -.168E-11   0.182E+02 0.160E+02 -.251E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01541      3.92387      4.10566         0.022258     -0.084309      0.194756
     -1.27833      2.56567     12.50066        -0.001485     -0.006573     -0.072584
     12.26841      2.86604      1.46442        -0.028454      0.019080      0.039670
      3.13565      7.72154      7.85354        -0.014953     -0.012313      0.030534
      4.06265      3.90056      6.25798        -0.016794      0.017256     -0.043468
     -1.22592     10.38285     10.96060         0.020777     -0.009071      0.000722
      5.19949      9.18118      1.39750        -0.002294      0.044129      0.054741
      8.36239      1.45285      3.07027        -0.022420      0.039416     -0.012646
      8.67481      8.89772     12.79719         0.001865      0.004022     -0.003839
     -3.70176     11.37980     12.81157         0.005524      0.005106      0.010916
      5.60305      8.83379     12.56350         0.004134      0.002237     -0.004235
      8.37249      9.21692      1.51021        -0.003057      0.013568     -0.014487
      1.51624      2.74495      1.63989         0.005646     -0.011954      0.000212
     -1.36663      5.14282      7.69227         0.004114     -0.002534      0.006699
      9.88174      4.18712      3.21999         0.009944     -0.022024     -0.001525
      5.36926      1.31782      3.08111         0.001714      0.007263     -0.000841
      1.74924      5.07442     11.00421        -0.010364      0.013519     -0.012076
      8.64568      1.18367      6.14342        -0.006485      0.023889      0.000230
     -1.37528     10.50061      7.89678         0.002352      0.003113      0.009697
      5.36094      6.78580      3.26556         0.008978      0.001752     -0.012292
      1.78645     10.49008     10.94576         0.002036      0.000450     -0.005567
     -2.71560      7.76309     10.85162         0.006290      0.002698     -0.003795
      8.57616      6.49422      6.44437         0.007233     -0.015526      0.017421
     -1.33342      5.06297     10.92041         0.007531     -0.047001     -0.018756
      5.57368      1.33867      6.31610         0.015864      0.009628     -0.046697
      5.51579      6.61311      6.47095         0.031052     -0.067722      0.085464
     -2.91762      7.73985      7.71181        -0.034165     -0.022566     -0.003581
      3.80063      4.02303      3.15684        -0.045065     -0.056590     -0.001233
      3.21481      7.76727     11.01704        -0.054585     -0.017542     -0.007365
     10.19550      3.93190      6.34687         0.009632      0.002219     -0.019850
      3.00804      0.05835      1.80026         0.004391      0.102621      0.023729
      1.73281      5.05830      7.74934        -0.000007     -0.026066      0.016214
      1.74597     10.33781      7.72485         0.009569      0.025956      0.053848
      1.80269      2.49951     12.62498        -0.017400     -0.023156      0.005015
      8.39546      6.75194      3.23181        -0.093715     -0.034615      0.033174
     11.02796      0.02517     12.48735        -0.077945      0.098815     -0.087309
     10.73572      0.29141      1.31366        -0.024911      0.090301      0.022993
     11.96686      1.18730      1.45566        -0.013148     -0.032753     -0.013929
     -1.31068      8.75970     10.79610        -0.011810     -0.014607     -0.006571
      0.08561      5.25965     11.45387         0.022125     -0.009093     -0.008543
     -1.89612      6.70335      7.16732        -0.006125     -0.010281     -0.003216
      2.28314      6.44829      7.27836         0.015671      0.027676     -0.001377
      7.01855      1.52423      6.74587        -0.017767     -0.008247     -0.013294
      5.20296     10.58471     12.25657         0.033969     -0.069688     -0.000323
      6.69550      9.68088      1.56515        -0.000442      0.029788     -0.005194
     -5.08106     10.37221     12.87154         0.008697     -0.004378      0.013512
      8.52516      3.07372      3.13006        -0.036022      0.039310      0.030985
      4.87762      5.21661      6.75658         0.022851      0.052856     -0.005946
      4.70538      2.91532      2.65256         0.003047     -0.002419      0.015675
      2.35577      8.90971     11.49823         0.026818     -0.011339     -0.004247
      0.29395     10.10590      7.38479        -0.017787      0.003582     -0.006456
      9.20981      4.94571      6.95121         0.012488      0.010349     -0.000784
      0.28566      2.28308     12.20920         0.021238     -0.000734     -0.017740
      2.06351      1.21058      2.20020         0.027615     -0.043900     -0.007971
      6.97493      6.39814      2.73485         0.051251      0.003373      0.032589
     11.10342      3.56217      2.23086         0.023399     -0.031114     -0.029251
     -2.32727     10.91996     11.96562        -0.015877     -0.013996      0.006648
     -1.83553      3.66914     11.45043         0.013286     -0.005281      0.012311
     11.53910      4.01740      7.08063        -0.004316      0.001521     -0.002228
      4.67331      7.58789      7.35836         0.004312     -0.006922     -0.001995
      4.93142      0.12506      6.93310        -0.003572     -0.001230      0.013655
      4.67094      7.95082     11.32155         0.038610      0.009561      0.021581
      4.70803      8.17580      2.53973         0.026296      0.031060     -0.005389
      4.22714      0.08520      2.72853        -0.009758     -0.004109     -0.013525
     -4.23400      7.61011      6.93270         0.022048      0.000846      0.013071
      2.32728      3.65626     11.77952        -0.004501      0.004181     -0.005048
      2.41795      3.94900      2.54982         0.035429      0.005669     -0.010477
      3.02803     11.63958     11.47661         0.053540      0.006412      0.039600
      8.75161      8.17077      2.89159        -0.016518      0.050812     -0.025291
      2.37656     11.48676      6.97383        -0.010796      0.003739     -0.011996
      2.63649      3.99357      7.08838         0.001263      0.013195     -0.005118
     -4.07719      8.21021     11.70800         0.010734      0.009511     -0.004643
      9.51414      0.88922      1.96904         0.051800      0.003835     -0.044631
     -0.14260      2.93099      1.98135        -0.017026     -0.002116      0.000540
      0.24649     10.81871     11.49232        -0.007425     -0.017827      0.001529
     -2.26202      6.11667     11.41942        -0.012213      0.020951     -0.002296
      0.33626      4.91108      7.22205         0.012839      0.003587      0.001288
      2.52024      9.05124      7.21091         0.008604     -0.016917      0.001417
      4.77049      2.59236      6.85906         0.014618     -0.026630     -0.015749
      7.20829      8.51308     12.23245        -0.017482      0.018497     -0.003209
      4.21280     10.58186      1.68501        -0.006149     -0.020131      0.006824
      2.53899      1.26044     12.25763        -0.008531      0.003578     -0.010407
      9.38202      5.74875      2.64413         0.031829     -0.005256     -0.007093
      6.90761      6.64995      7.02879        -0.049386     -0.004028     -0.016649
      6.94616      1.07010      2.46361         0.016414      0.014998      0.012245
     -2.36072      9.13035      7.46505         0.018625      0.017899      0.006428
      2.69293      6.43168     11.51183        -0.000468      0.011787     -0.009523
      4.36366      5.39640      2.92725         0.025774      0.048009      0.004336
     11.74828      1.35695     12.19443        -0.020514     -0.045899      0.006977
     -4.49902     10.43611      1.88502        -0.032792     -0.077925     -0.015507
      9.66814      2.52228      6.54909        -0.027123     -0.018812      0.015417
     -1.58188      2.99351     13.99270         0.021130     -0.010735      0.035489
     -1.42311     11.04316      9.48623         0.014139     -0.016633     -0.021312
     -1.29713      4.93494      9.40941        -0.004782      0.004832      0.004565
      3.07077      7.69985      9.44229        -0.002043      0.002653     -0.036284
      5.41216      1.34430      4.82396         0.008739     -0.007311      0.057614
      4.87641      8.58827     14.10632         0.013724      0.025709     -0.012516
      3.49619      0.29121      0.38027        -0.008323      0.004931     -0.041773
     10.43816      4.25791      4.87770        -0.020818     -0.022155      0.019617
      5.33002      7.00780      5.04053        -0.001242      0.007017     -0.051755
     -3.18472      7.43112      9.16843         0.011135     -0.004671     -0.005258
      1.86415      4.94596      9.24658        -0.001961      0.005787     -0.023457
      3.58988      3.84219      4.72417         0.005383      0.006146      0.023693
     10.42167      0.14248     13.95886         0.002048      0.007253      0.018366
      8.81300      8.38177      0.09122        -0.019200      0.008502      0.006690
      8.70936      0.78876      4.47758         0.001681      0.029477      0.012094
      2.02756     10.44394      9.20509        -0.017150     -0.007266     -0.063314
      1.83839      2.87508     14.09547        -0.020609     -0.030333     -0.049791
      8.39830      6.59508      4.75336         0.003699     -0.011625     -0.027569
 -----------------------------------------------------------------------------------
    total drift:                                0.154042      0.378584      0.320646


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.76817097 eV

  energy  without entropy=    -1005.76817097  energy(sigma->0) =    -1005.76817097
 


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


    POTLOK:  cpu time      2.2474: real time      2.2532


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


 stress matrix after NEB project (eV)
     -1.46115     -0.00291     -0.14767
     -0.00150     -0.79561     -0.13099
     -0.14859     -0.13017     -1.39350
  FORCES: max atom, RMS     0.213386    0.048773
  FORCE total and by dimension    0.509208    0.194756
  Stress total and by dimension    2.188103    1.461150


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


    WAVPRE:  cpu time     10.3975: real time     10.4811
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46729.23 KBytes
  max/ min on nodes  :       1764.81       1019.22

    ORTHCH:  cpu time      0.1599: real time      0.1603
    POTLOK:  cpu time      2.2207: real time      2.2264
    EDDIAG:  cpu time      0.4965: real time      0.4980
     LOOP+:  cpu time     47.7785: real time     47.9757


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




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


    TRIAL :  cpu time      2.8392: real time      2.8469
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8468: real time      2.8545

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) : 0.1834985E-01  (-0.7644328E+00)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100299 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66685.81024001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.55673601
  PAW double counting   =     84652.57207084   -92086.35648708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.35382516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74982109 eV

  energy without entropy =    -1005.74982109  energy(sigma->0) =    -1005.74982109


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




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


    TRIAL :  cpu time      2.9583: real time      2.9660
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      2.9593: real time      2.9675

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) :-0.1917867E-01  (-0.1917866E-01)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100299 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66685.81024001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.55673601
  PAW double counting   =     84652.57207084   -92086.35648708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.37300383
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76899976 eV

  energy without entropy =    -1005.76899976  energy(sigma->0) =    -1005.76899976


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




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


    TRIAL :  cpu time      3.4074: real time      3.4163
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4086: real time      3.4178

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.2368184E-02  (-0.2368182E-02)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100299 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66685.81024001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.55673601
  PAW double counting   =     84652.57207084   -92086.35648708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.37537201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77136794 eV

  energy without entropy =    -1005.77136794  energy(sigma->0) =    -1005.77136794


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




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


    TRIAL :  cpu time      3.1965: real time      3.2049
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1975: real time      3.2063

 eigenvalue-minimisations  :  3610
 total energy-change (2. order) :-0.1744909E-03  (-0.1744913E-03)
 number of electron     771.0000110 magnetization       1.0000000
 augmentation part      164.2100299 magnetization       0.0161256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66685.81024001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.55673601
  PAW double counting   =     84652.57207084   -92086.35648708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.37554650
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77154243 eV

  energy without entropy =    -1005.77154243  energy(sigma->0) =    -1005.77154243


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




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


    TRIAL :  cpu time      2.8153: real time      2.8227
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1375: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      2.9542: real time      2.9620

 eigenvalue-minimisations  :  3060
 total energy-change (2. order) :-0.2674141E-04  (-0.2674013E-04)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2579160 magnetization       0.0188537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66685.81024001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.55673601
  PAW double counting   =     84652.57207084   -92086.35648708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21729.37557324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77156917 eV

  energy without entropy =    -1005.77156917  energy(sigma->0) =    -1005.77156917


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




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


    POTLOK:  cpu time      0.4428: real time      0.4441
    SETDIJ:  cpu time      1.8291: real time      1.8338
    TRIAL :  cpu time      1.9372: real time      1.9426
    CORREC:  cpu time     12.6356: real time     12.6695
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time     16.9831: real time     17.0291

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4945855E-01  (-0.8632027E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2590465 magnetization       0.0188744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66623.07647382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.02386058
  PAW double counting   =     84781.55339769   -92218.46662298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.39819641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72211063 eV

  energy without entropy =    -1005.72211063  energy(sigma->0) =    -1005.72211063


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




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


    POTLOK:  cpu time      0.4385: real time      0.4397
    SETDIJ:  cpu time      1.8040: real time      1.8086
    TRIAL :  cpu time      1.8466: real time      1.8515
    CORREC:  cpu time     12.5244: real time     12.5577
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time     16.7557: real time     16.8002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8680235E-03  (-0.7615348E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2608282 magnetization       0.0189054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66623.34257366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.03554165
  PAW double counting   =     84781.70584460   -92218.72384073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21785.03987482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72297865 eV

  energy without entropy =    -1005.72297865  energy(sigma->0) =    -1005.72297865


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




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


    POTLOK:  cpu time      0.5239: real time      0.5253
    SETDIJ:  cpu time      1.7927: real time      1.7971
    TRIAL :  cpu time      1.8050: real time      1.8101
    CORREC:  cpu time     12.5692: real time     12.6026
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time     16.8599: real time     16.9050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284362E-02  (-0.6070216E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2635476 magnetization       0.0189494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66623.76672317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.05431135
  PAW double counting   =     84781.92957313   -92219.11084801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21784.47250064
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72426301 eV

  energy without entropy =    -1005.72426301  energy(sigma->0) =    -1005.72426301


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




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


    POTLOK:  cpu time      0.4889: real time      0.4900
    SETDIJ:  cpu time      1.8135: real time      1.8182
    TRIAL :  cpu time      1.9066: real time      1.9119
    CORREC:  cpu time     12.5197: real time     12.5532
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time     16.8684: real time     16.9135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1769675E-02  (-0.4360668E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2674723 magnetization       0.0190103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66624.42602224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.08385774
  PAW double counting   =     84782.23113028   -92219.65729173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21783.59963105
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72603269 eV

  energy without entropy =    -1005.72603269  energy(sigma->0) =    -1005.72603269


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




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


    POTLOK:  cpu time      0.4373: real time      0.4383
    SETDIJ:  cpu time      1.7791: real time      1.7837
    TRIAL :  cpu time      1.9074: real time      1.9126
    CORREC:  cpu time     12.4867: real time     12.5202
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time     16.7755: real time     16.8207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2169490E-02  (-0.2664029E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2726177 magnetization       0.0190827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66625.40849906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.12879199
  PAW double counting   =     84782.57038992   -92220.33985540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21782.32095394
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72820218 eV

  energy without entropy =    -1005.72820218  energy(sigma->0) =    -1005.72820218


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




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


    POTLOK:  cpu time      0.5162: real time      0.5174
    SETDIJ:  cpu time      1.7865: real time      1.7911
    TRIAL :  cpu time      1.8435: real time      1.8485
    CORREC:  cpu time     12.4868: real time     12.5199
    CHARGE:  cpu time      0.1661: real time      0.1667
    --------------------------------------------
      LOOP:  cpu time     16.7996: real time     16.8450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2232984E-02  (-0.1740462E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2783431 magnetization       0.0191417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66626.77636142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.19359493
  PAW double counting   =     84782.77426548   -92220.96834417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21780.59551430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73043516 eV

  energy without entropy =    -1005.73043516  energy(sigma->0) =    -1005.73043516


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




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


    POTLOK:  cpu time      0.5325: real time      0.5338
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.7948: real time      1.7998
    CORREC:  cpu time     12.4952: real time     12.5284
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time     16.7581: real time     16.8031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924075E-02  (-0.3995415E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2833130 magnetization       0.0191372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66628.49612115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.28052072
  PAW double counting   =     84782.38939433   -92220.98825356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21778.55982389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73235924 eV

  energy without entropy =    -1005.73235924  energy(sigma->0) =    -1005.73235924


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




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


    POTLOK:  cpu time      0.4512: real time      0.4525
    SETDIJ:  cpu time      1.8070: real time      1.8116
    TRIAL :  cpu time      1.8142: real time      1.8190
    CORREC:  cpu time      2.7087: real time      2.7157
    CHARGE:  cpu time      0.1436: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      6.9256: real time      6.9443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1910914E-02  ( 0.1861483E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2839355 magnetization       0.0191184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66630.42763337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.39013310
  PAW double counting   =     84780.56473620   -92219.33766917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21776.56576122
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73427015 eV

  energy without entropy =    -1005.73427015  energy(sigma->0) =    -1005.73427015


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




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


    POTLOK:  cpu time      0.5244: real time      0.5258
    SETDIJ:  cpu time      1.7654: real time      1.7699
    TRIAL :  cpu time      1.7952: real time      1.8000
    CORREC:  cpu time      2.6557: real time      2.6626
    CHARGE:  cpu time      0.1508: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      6.8924: real time      6.9109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4435884E-03  ( 0.2000125E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2846423 magnetization       0.0190989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66630.76964725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.41224448
  PAW double counting   =     84779.92611316   -92218.66853526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21776.27681319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73471374 eV

  energy without entropy =    -1005.73471374  energy(sigma->0) =    -1005.73471374


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




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


    POTLOK:  cpu time      0.4589: real time      0.4602
    SETDIJ:  cpu time      1.8382: real time      1.8428
    TRIAL :  cpu time      1.8008: real time      1.8059
    CORREC:  cpu time      2.6437: real time      2.6505
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      6.8812: real time      6.8996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227787E-03  ( 0.2233074E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2854140 magnetization       0.0190800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66631.10408883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.43377242
  PAW double counting   =     84779.31730626   -92218.03358679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21775.99046389
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73513652 eV

  energy without entropy =    -1005.73513652  energy(sigma->0) =    -1005.73513652


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




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


    POTLOK:  cpu time      0.4390: real time      0.4403
    SETDIJ:  cpu time      1.8037: real time      1.8082
    TRIAL :  cpu time      1.8524: real time      1.8574
    CORREC:  cpu time      2.6744: real time      2.6814
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      6.9146: real time      6.9331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4043184E-03  ( 0.2491430E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2862342 magnetization       0.0190615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66631.43093328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.45474880
  PAW double counting   =     84778.73395841   -92217.42735867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21775.70788041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73554084 eV

  energy without entropy =    -1005.73554084  energy(sigma->0) =    -1005.73554084


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




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


    POTLOK:  cpu time      0.4736: real time      0.4749
    SETDIJ:  cpu time      1.7844: real time      1.7888
    TRIAL :  cpu time      1.8247: real time      1.8298
    CORREC:  cpu time      2.6844: real time      2.6914
    CHARGE:  cpu time      0.1426: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      6.9106: real time      6.9290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3874203E-03  ( 0.2593456E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2870877 magnetization       0.0190435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66631.75014466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.47518977
  PAW double counting   =     84778.17335012   -92216.84639075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21775.42985705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73592826 eV

  energy without entropy =    -1005.73592826  energy(sigma->0) =    -1005.73592826


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




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


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8230: real time      1.8277
    TRIAL :  cpu time      1.8218: real time      1.8268
    CORREC:  cpu time      2.6359: real time      2.6428
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      6.8781: real time      6.8966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3715036E-03  ( 0.2786343E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2879615 magnetization       0.0190260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66632.06151540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.49509140
  PAW double counting   =     84777.63418459   -92216.28887663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21775.15710804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73629976 eV

  energy without entropy =    -1005.73629976  energy(sigma->0) =    -1005.73629976


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




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


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      1.7810: real time      1.7856
    TRIAL :  cpu time      1.8536: real time      1.8587
    CORREC:  cpu time      2.6060: real time      2.6128
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.8584: real time      6.8768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3561792E-03  ( 0.2819091E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2888445 magnetization       0.0190092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66632.36484128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.51444612
  PAW double counting   =     84777.11558283   -92215.75356394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.89020399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73665594 eV

  energy without entropy =    -1005.73665594  energy(sigma->0) =    -1005.73665594


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




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


    POTLOK:  cpu time      0.4402: real time      0.4412
    SETDIJ:  cpu time      1.7748: real time      1.7794
    TRIAL :  cpu time      1.8183: real time      1.8234
    CORREC:  cpu time      2.7547: real time      2.7619
    CHARGE:  cpu time      0.1385: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      6.9272: real time      6.9459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3414279E-03  ( 0.2380191E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2897281 magnetization       0.0189927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66632.65992849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.53324494
  PAW double counting   =     84776.61699578   -92215.23962414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.62960978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73699737 eV

  energy without entropy =    -1005.73699737  energy(sigma->0) =    -1005.73699737


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




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


    POTLOK:  cpu time      0.4441: real time      0.4452
    SETDIJ:  cpu time      1.7665: real time      1.7711
    TRIAL :  cpu time      1.8757: real time      1.8809
    CORREC:  cpu time      2.6410: real time      2.6477
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      6.8698: real time      6.8880

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3274502E-03  ( 0.2803984E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2906054 magnetization       0.0189773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66632.94674920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.55148930
  PAW double counting   =     84776.13758594   -92214.74600014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.37557503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73732482 eV

  energy without entropy =    -1005.73732482  energy(sigma->0) =    -1005.73732482


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8014: real time      1.8060
    TRIAL :  cpu time      1.9403: real time      1.9457
    CORREC:  cpu time      2.6766: real time      2.6833
    CHARGE:  cpu time      0.1390: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.0014: real time      7.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3137300E-03  ( 0.4650190E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2914710 magnetization       0.0189632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66633.22534870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.56918446
  PAW double counting   =     84775.67656076   -92214.27172480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21774.12823458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73763855 eV

  energy without entropy =    -1005.73763855  energy(sigma->0) =    -1005.73763855


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




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


    POTLOK:  cpu time      0.4414: real time      0.4425
    SETDIJ:  cpu time      1.7689: real time      1.7735
    TRIAL :  cpu time      1.8895: real time      1.8948
    CORREC:  cpu time      2.7617: real time      2.7686
    CHARGE:  cpu time      0.1390: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.0013: real time      7.0202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3004402E-03  ( 0.7521735E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2923207 magnetization       0.0189503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66633.49581619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.58633786
  PAW double counting   =     84775.23323395   -92213.81597192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.88764699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73793899 eV

  energy without entropy =    -1005.73793899  energy(sigma->0) =    -1005.73793899


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




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


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8003: real time      1.8049
    TRIAL :  cpu time      1.8387: real time      1.8437
    CORREC:  cpu time      2.6469: real time      2.6536
    CHARGE:  cpu time      0.1496: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      6.8804: real time      6.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2879440E-03  ( 0.7085640E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2931508 magnetization       0.0189384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66633.75830597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.60296163
  PAW double counting   =     84774.80676791   -92213.37778690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.65378792
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73822693 eV

  energy without entropy =    -1005.73822693  energy(sigma->0) =    -1005.73822693


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




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


    POTLOK:  cpu time      0.5103: real time      0.5115
    SETDIJ:  cpu time      1.7668: real time      1.7714
    TRIAL :  cpu time      1.8634: real time      1.8686
    CORREC:  cpu time      2.6716: real time      2.6783
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      6.9544: real time      6.9726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2761949E-03  ( 0.5450309E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2939593 magnetization       0.0189275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66634.01295637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.61906577
  PAW double counting   =     84774.39650675   -92212.95641850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.42662510
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73850313 eV

  energy without entropy =    -1005.73850313  energy(sigma->0) =    -1005.73850313


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




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


    POTLOK:  cpu time      0.4470: real time      0.4483
    SETDIJ:  cpu time      1.7904: real time      1.7950
    TRIAL :  cpu time      1.8239: real time      1.8290
    CORREC:  cpu time      2.7377: real time      2.7445
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      6.9465: real time      6.9652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2651539E-03  ( 0.5959362E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2947448 magnetization       0.0189174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66634.26004146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.63466938
  PAW double counting   =     84774.00157617   -92212.55090929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21773.20598739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73876828 eV

  energy without entropy =    -1005.73876828  energy(sigma->0) =    -1005.73876828


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




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


    POTLOK:  cpu time      0.4840: real time      0.4854
    SETDIJ:  cpu time      1.8029: real time      1.8075
    TRIAL :  cpu time      1.8060: real time      1.8111
    CORREC:  cpu time      2.6831: real time      2.6898
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      6.9260: real time      6.9443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2546472E-03  ( 0.8636025E-01)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2955065 magnetization       0.0189084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66634.49985786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.64979309
  PAW double counting   =     84773.62110398   -92212.16031607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.99167037
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73902293 eV

  energy without entropy =    -1005.73902293  energy(sigma->0) =    -1005.73902293


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




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


    POTLOK:  cpu time      0.4746: real time      0.4760
    SETDIJ:  cpu time      1.7829: real time      1.7875
    TRIAL :  cpu time      1.7996: real time      1.8044
    CORREC:  cpu time      2.6054: real time      2.6121
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.8019: real time      6.8202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447201E-03  ( 0.1145951E+00)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2962458 magnetization       0.0189002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66634.73272839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.66445901
  PAW double counting   =     84773.25422725   -92211.78371524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.78343459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73926765 eV

  energy without entropy =    -1005.73926765  energy(sigma->0) =    -1005.73926765


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




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


    POTLOK:  cpu time      0.4455: real time      0.4468
    SETDIJ:  cpu time      1.8068: real time      1.8113
    TRIAL :  cpu time      1.8492: real time      1.8543
    CORREC:  cpu time      2.6849: real time      2.6919
    CHARGE:  cpu time      0.1448: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      6.9319: real time      6.9505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2357450E-03  ( 0.1204307E+00)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2969630 magnetization       0.0188927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66634.95921446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.67870896
  PAW double counting   =     84772.89879852   -92211.41888851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.58083222
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73950339 eV

  energy without entropy =    -1005.73950339  energy(sigma->0) =    -1005.73950339


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




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


    POTLOK:  cpu time      0.4678: real time      0.4691
    SETDIJ:  cpu time      1.7733: real time      1.7778
    TRIAL :  cpu time      1.8864: real time      1.8916
    CORREC:  cpu time      2.6028: real time      2.6096
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.8717: real time      6.8903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2274583E-03  ( 0.2062035E+00)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.2976583 magnetization       0.0188860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66635.17970871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.69257078
  PAW double counting   =     84772.55357935   -92211.06454645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.38355013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73973085 eV

  energy without entropy =    -1005.73973085  energy(sigma->0) =    -1005.73973085


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




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


    POTLOK:  cpu time      0.4693: real time      0.4706
    SETDIJ:  cpu time      1.7760: real time      1.7804
    TRIAL :  cpu time      1.8225: real time      1.8276
    CORREC:  cpu time     12.5405: real time     12.5739
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time     16.7475: real time     16.7922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2196374E-03  (-0.7556174E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.3020342 magnetization       0.0188456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66635.39451100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.70606445
  PAW double counting   =     84772.21789962   -92210.71998141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21772.19134646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.73995049 eV

  energy without entropy =    -1005.73995049  energy(sigma->0) =    -1005.73995049


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




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


    POTLOK:  cpu time      0.4430: real time      0.4440
    SETDIJ:  cpu time      1.7933: real time      1.7979
    TRIAL :  cpu time      1.8474: real time      1.8525
    CORREC:  cpu time     12.4776: real time     12.5109
    CHARGE:  cpu time      0.1399: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time     16.7021: real time     16.7471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1328165E-02  (-0.6230947E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.3086243 magnetization       0.0187672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66636.75530671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.79149478
  PAW double counting   =     84770.09478481   -92208.54041354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21770.97376230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74127865 eV

  energy without entropy =    -1005.74127865  energy(sigma->0) =    -1005.74127865


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




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


    POTLOK:  cpu time      0.4452: real time      0.4463
    SETDIJ:  cpu time      1.7711: real time      1.7757
    TRIAL :  cpu time      1.8314: real time      1.8366
    CORREC:  cpu time     12.3897: real time     12.4226
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time     16.5770: real time     16.6215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963765E-02  (-0.4151727E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.3169519 magnetization       0.0186150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66638.93635191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.92839202
  PAW double counting   =     84766.66984113   -92205.01880533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21769.02824263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74324242 eV

  energy without entropy =    -1005.74324242  energy(sigma->0) =    -1005.74324242


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




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


    POTLOK:  cpu time      0.4408: real time      0.4421
    SETDIJ:  cpu time      1.7719: real time      1.7763
    TRIAL :  cpu time      1.9430: real time      1.9486
    CORREC:  cpu time     12.5682: real time     12.6016
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time     16.8846: real time     16.9302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2519502E-02  (-0.2645333E-02)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.3235743 magnetization       0.0183168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66642.12712230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.12824247
  PAW double counting   =     84761.61001648   -92199.80655939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21766.19226350
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74576192 eV

  energy without entropy =    -1005.74576192  energy(sigma->0) =    -1005.74576192


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




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


    POTLOK:  cpu time      0.4844: real time      0.4858
    SETDIJ:  cpu time      1.7983: real time      1.8028
    TRIAL :  cpu time      1.8251: real time      1.8301
    CORREC:  cpu time     12.3925: real time     12.4256
    CHARGE:  cpu time      0.1442: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time     16.6455: real time     16.6901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2671418E-02  (-0.6301423E-03)
 number of electron     771.0000066 magnetization       1.0000000
 augmentation part      164.3213155 magnetization       0.0178428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66646.09594155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.37600714
  PAW double counting   =     84755.05467520   -92193.02688395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.69821450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74843334 eV

  energy without entropy =    -1005.74843334  energy(sigma->0) =    -1005.74843334


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




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


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.7675: real time      1.7720
    TRIAL :  cpu time      1.8182: real time      1.8232
    CORREC:  cpu time      3.1174: real time      3.1257
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.3354: real time      7.3552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2053494E-02  (-0.8710770E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3184812 magnetization       0.0176057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66649.67102655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60054176
  PAW double counting   =     84747.82076552   -92185.50076347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.64192840
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75048683 eV

  energy without entropy =    -1005.75048683  energy(sigma->0) =    -1005.75048683


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




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


    POTLOK:  cpu time      0.5237: real time      0.5252
    SETDIJ:  cpu time      1.7845: real time      1.7889
    TRIAL :  cpu time      1.8067: real time      1.8118
    CORREC:  cpu time      3.1870: real time      3.1956
    CHARGE:  cpu time      0.1434: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4460: real time      7.4664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8842944E-03  (-0.4664975E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3147928 magnetization       0.0173809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66651.24598241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69967313
  PAW double counting   =     84744.22245481   -92181.68036099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.38907998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75137113 eV

  energy without entropy =    -1005.75137113  energy(sigma->0) =    -1005.75137113


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




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


    POTLOK:  cpu time      0.5232: real time      0.5245
    SETDIJ:  cpu time      1.7810: real time      1.7855
    TRIAL :  cpu time      1.8109: real time      1.8159
    CORREC:  cpu time      3.0810: real time      3.0892
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.3356: real time      7.3552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4578368E-03  (-0.3286103E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3089417 magnetization       0.0172172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66652.60107014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78343566
  PAW double counting   =     84741.24358749   -92178.54832695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.27137934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75182896 eV

  energy without entropy =    -1005.75182896  energy(sigma->0) =    -1005.75182896


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




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


    POTLOK:  cpu time      0.4493: real time      0.4503
    SETDIJ:  cpu time      1.8095: real time      1.8142
    TRIAL :  cpu time      2.0035: real time      2.0091
    CORREC:  cpu time      3.1568: real time      3.1651
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.5663: real time      7.5870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243005E-03  (-0.2535889E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.3017928 magnetization       0.0170609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66653.33770316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83074837
  PAW double counting   =     84738.83565018   -92175.89339002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.82938294
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75215326 eV

  energy without entropy =    -1005.75215326  energy(sigma->0) =    -1005.75215326


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




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


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8267: real time      1.8314
    TRIAL :  cpu time      1.8524: real time      1.8574
    CORREC:  cpu time      3.1999: real time      3.2084
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.5012: real time      7.5211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2533253E-03  (-0.2679560E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2919843 magnetization       0.0168712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66653.81600963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.86247255
  PAW double counting   =     84736.86911348   -92173.66168160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.64822569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75240659 eV

  energy without entropy =    -1005.75240659  energy(sigma->0) =    -1005.75240659


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




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


    POTLOK:  cpu time      0.5333: real time      0.5348
    SETDIJ:  cpu time      1.8053: real time      1.8098
    TRIAL :  cpu time      1.8008: real time      1.8058
    CORREC:  cpu time      3.1535: real time      3.1620
    CHARGE:  cpu time      0.1483: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4424: real time      7.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2646666E-03  (-0.1904613E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2836700 magnetization       0.0167533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66654.28288846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.89296838
  PAW double counting   =     84734.85470672   -92171.32048565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.53889656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75267126 eV

  energy without entropy =    -1005.75267126  energy(sigma->0) =    -1005.75267126


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




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


    POTLOK:  cpu time      0.5248: real time      0.5260
    SETDIJ:  cpu time      1.7840: real time      1.7886
    TRIAL :  cpu time      1.8025: real time      1.8074
    CORREC:  cpu time      3.1038: real time      3.1120
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3551: real time      7.3744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1811927E-03  (-0.1619754E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2747647 magnetization       0.0167109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66654.55249680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91036427
  PAW double counting   =     84733.66760525   -92169.86018014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.56006934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75285245 eV

  energy without entropy =    -1005.75285245  energy(sigma->0) =    -1005.75285245


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




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


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8182: real time      1.8229
    TRIAL :  cpu time      1.9717: real time      1.9772
    CORREC:  cpu time      3.1674: real time      3.1757
    CHARGE:  cpu time      0.1572: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.5677: real time      7.5885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604770E-03  (-0.1418999E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2659469 magnetization       0.0166494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66654.76731576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.92456323
  PAW double counting   =     84732.94853647   -92168.84350558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.65721560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75301293 eV

  energy without entropy =    -1005.75301293  energy(sigma->0) =    -1005.75301293


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




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


    POTLOK:  cpu time      0.4736: real time      0.4748
    SETDIJ:  cpu time      1.7933: real time      1.7980
    TRIAL :  cpu time      1.8757: real time      1.8808
    CORREC:  cpu time      3.1233: real time      3.1316
    CHARGE:  cpu time      0.1381: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.4060: real time      7.4261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429359E-03  (-0.1083966E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2586880 magnetization       0.0166726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66654.97153140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.93870069
  PAW double counting   =     84732.65884377   -92168.24878715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.77230609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75315586 eV

  energy without entropy =    -1005.75315586  energy(sigma->0) =    -1005.75315586


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




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


    POTLOK:  cpu time      0.4987: real time      0.4999
    SETDIJ:  cpu time      1.8010: real time      1.8057
    TRIAL :  cpu time      1.8144: real time      1.8195
    CORREC:  cpu time      3.1590: real time      3.1674
    CHARGE:  cpu time      0.1575: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time      7.4315: real time      7.4516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1116100E-03  (-0.3260828E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2581896 magnetization       0.0167232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.17221948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95231086
  PAW double counting   =     84732.75735958   -92168.08966566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.84297709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75326747 eV

  energy without entropy =    -1005.75326747  energy(sigma->0) =    -1005.75326747


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




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


    POTLOK:  cpu time      0.5189: real time      0.5203
    SETDIJ:  cpu time      1.7871: real time      1.7917
    TRIAL :  cpu time      1.8020: real time      1.8070
    CORREC:  cpu time      3.0714: real time      3.0795
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.3186: real time      7.3384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3133224E-04  (-0.3126226E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2570763 magnetization       0.0168180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.21845785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95492410
  PAW double counting   =     84732.92594588   -92168.24349309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.81414215
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75329880 eV

  energy without entropy =    -1005.75329880  energy(sigma->0) =    -1005.75329880


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




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


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8148: real time      1.8195
    TRIAL :  cpu time      1.8625: real time      1.8676
    CORREC:  cpu time      3.1351: real time      3.1433
    CHARGE:  cpu time      0.1699: real time      0.1703
    --------------------------------------------
      LOOP:  cpu time      7.4315: real time      7.4513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3001490E-04  (-0.1033788E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2527024 magnetization       0.0171193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.30062005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95974770
  PAW double counting   =     84733.27227506   -92168.55467539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.77198047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75332882 eV

  energy without entropy =    -1005.75332882  energy(sigma->0) =    -1005.75332882


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




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


    POTLOK:  cpu time      0.4897: real time      0.4911
    SETDIJ:  cpu time      1.8568: real time      1.8615
    TRIAL :  cpu time      1.8264: real time      1.8312
    CORREC:  cpu time      3.1170: real time      3.1255
    CHARGE:  cpu time      0.1418: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.4327: real time      7.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1089892E-03  (-0.5319023E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2499246 magnetization       0.0172558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.55341672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.97505880
  PAW double counting   =     84734.50764030   -92169.64289960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.68174490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75343781 eV

  energy without entropy =    -1005.75343781  energy(sigma->0) =    -1005.75343781


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




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


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      2.0835: real time      2.0889
    TRIAL :  cpu time      1.8166: real time      1.8217
    CORREC:  cpu time      3.1627: real time      3.1712
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.6766: real time      7.6974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4483254E-04  (-0.3224531E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2473815 magnetization       0.0173484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.63321519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98019201
  PAW double counting   =     84735.11280755   -92170.14583260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.70935872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75348264 eV

  energy without entropy =    -1005.75348264  energy(sigma->0) =    -1005.75348264


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




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


    POTLOK:  cpu time      0.5226: real time      0.5241
    SETDIJ:  cpu time      1.7896: real time      1.7942
    TRIAL :  cpu time      1.8016: real time      1.8064
    CORREC:  cpu time      3.0937: real time      3.1022
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3470: real time      7.3672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2576447E-04  (-0.1166077E-04)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2459657 magnetization       0.0173894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.66555624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98223021
  PAW double counting   =     84735.57059729   -92170.50963630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.77306768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75350841 eV

  energy without entropy =    -1005.75350841  energy(sigma->0) =    -1005.75350841


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




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


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.7977: real time      1.8023
    TRIAL :  cpu time      1.8798: real time      1.8850
    CORREC:  cpu time      3.1450: real time      3.1535
    EDDIAG:  cpu time      0.5157: real time      0.5172
    CHARGE:  cpu time      0.1653: real time      0.1657
    --------------------------------------------
      LOOP:  cpu time      7.9536: real time      7.9751

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8257950E-05  (-0.5926114E-05)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2455427 magnetization       0.0173984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.02882923
  Ewald energy   TEWEN  =     -2939.66374652
  -Hartree energ DENC   =    -66655.66812599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.98196027
  PAW double counting   =     84735.77741020   -92170.66844856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.81823689
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75351666 eV

  energy without entropy =    -1005.75351666  energy(sigma->0) =    -1005.75351666


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


  average scaling for gradient   0.2905


 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 -86.7045       2 -54.2811       3 -52.8852       4 -54.9048       5 -54.9433
       6 -50.7006       7 -51.9706       8 -52.7848       9 -50.2555      10-103.8657
      11-104.6966      12-103.9552      13-105.4487      14-106.1527      15-105.2019
      16-105.4115      17-106.4279      18-105.6448      19-105.0821      20-105.5865
      21-105.5060      22-104.1319      23-105.8912      24 -85.3670      25 -85.3170
      26 -86.3055      27 -84.5722      28 -85.5269      29 -85.5682      30 -84.9241
      31 -84.0085      32 -86.5169      33 -85.4906      34 -85.2081      35 -84.4151
      36 -86.1233      37 -86.3475      38-126.5012      39-122.8528      40-125.6901
      41-125.0816      42-127.3193      43-125.4460      44-125.6243      45-123.3608
      46-122.4967      47-124.9558      48-127.2260      49-125.5749      50-125.5460
      51-125.4272      52-125.2056      53-126.3981      54-124.5874      55-124.9454
      56-124.3260      57-122.6579      58-126.4487      59-125.2279      60-127.0840
      61-125.1762      62-125.3092      63-123.7815      64-124.4674      65-124.9394
      66-125.4946      67-125.4123      68-125.9070      69-124.3163      70-125.4854
      71-127.0793      72-122.5254      73-126.5704      74-124.2748      75-123.1306
      76-124.9779      77-126.2743      78-126.7206      79-126.5959      80-122.6562
      81-126.1472      82-124.8074      83-124.7094      84-126.1031      85-124.1096
      86-124.8487      87-125.8091      88-125.5088      89-126.9498      90-124.1503
      91-125.2239      92-125.6884      93-122.9721      94-125.6992      95-126.9787
      96-125.4526      97-123.5949      98-124.1643      99-125.1402     100-126.0535
     101-124.5375     102-126.5275     103-126.8185     104-127.3634     105-122.2853
     106-124.2554     107-125.6605     108-125.4381     109-125.0300
 
 
 
 E-fermi :   0.8429     XC(G=0):  -6.6116     alpha+bet : -6.1008

 Fermi energy:         0.8429156568

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9040      1.00000
      2    -140.8499      1.00000
      3    -140.2298      1.00000
      4    -138.8184      1.00000
      5    -138.7252      1.00000
      6    -137.9052      1.00000
      7    -136.6341      1.00000
      8    -136.1877      1.00000
      9    -114.0389      1.00000
     10    -107.2520      1.00000
     11    -106.9769      1.00000
     12    -106.7144      1.00000
     13    -106.4708      1.00000
     14    -106.4099      1.00000
     15    -106.3274      1.00000
     16    -106.2720      1.00000
     17    -106.2333      1.00000
     18    -106.0264      1.00000
     19    -105.9064      1.00000
     20    -105.5186      1.00000
     21    -104.9561      1.00000
     22    -104.7777      1.00000
     23    -104.6878      1.00000
     24     -95.1446      1.00000
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    520       9.7338      0.00000
 Fermi energy:         0.8429156568

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9027      1.00000
      2    -140.8499      1.00000
      3    -140.2298      1.00000
      4    -138.8184      1.00000
      5    -138.7250      1.00000
      6    -137.9052      1.00000
      7    -136.6341      1.00000
      8    -136.1877      1.00000
      9    -114.0265      1.00000
     10    -107.2520      1.00000
     11    -106.9768      1.00000
     12    -106.7144      1.00000
     13    -106.4708      1.00000
     14    -106.4099      1.00000
     15    -106.3274      1.00000
     16    -106.2720      1.00000
     17    -106.2333      1.00000
     18    -106.0263      1.00000
     19    -105.9064      1.00000
     20    -105.5185      1.00000
     21    -104.9561      1.00000
     22    -104.7777      1.00000
     23    -104.6879      1.00000
     24     -95.1430      1.00000
     25     -95.1231      1.00000
     26     -95.1017      1.00000
     27     -95.0883      1.00000
     28     -95.0722      1.00000
     29     -95.0463      1.00000
     30     -94.4675      1.00000
     31     -94.4524      1.00000
     32     -94.4229      1.00000
     33     -93.0893      1.00000
     34     -93.0291      1.00000
     35     -93.0045      1.00000
     36     -92.9755      1.00000
     37     -92.9245      1.00000
     38     -92.8906      1.00000
     39     -92.1953      1.00000
     40     -92.0863      1.00000
     41     -92.0785      1.00000
     42     -90.8578      1.00000
     43     -90.8474      1.00000
     44     -90.8396      1.00000
     45     -90.4073      1.00000
     46     -90.4013      1.00000
     47     -90.3919      1.00000
     48     -69.9618      1.00000
     49     -69.9368      1.00000
     50     -69.8649      1.00000
     51     -67.0089      1.00000
     52     -66.9757      1.00000
     53     -66.9579      1.00000
     54     -66.7368      1.00000
     55     -66.6932      1.00000
     56     -66.6867      1.00000
     57     -66.4690      1.00000
     58     -66.4387      1.00000
     59     -66.4227      1.00000
     60     -66.2239      1.00000
     61     -66.1989      1.00000
     62     -66.1794      1.00000
     63     -66.1735      1.00000
     64     -66.1441      1.00000
     65     -66.0934      1.00000
     66     -66.0866      1.00000
     67     -66.0829      1.00000
     68     -66.0199      1.00000
     69     -66.0093      1.00000
     70     -66.0044      1.00000
     71     -65.9963      1.00000
     72     -65.9735      1.00000
     73     -65.9670      1.00000
     74     -65.9151      1.00000
     75     -65.7661      1.00000
     76     -65.7552      1.00000
     77     -65.7414      1.00000
     78     -65.6689      1.00000
     79     -65.6431      1.00000
     80     -65.5901      1.00000
     81     -65.2998      1.00000
     82     -65.2583      1.00000
     83     -65.1808      1.00000
     84     -64.7283      1.00000
     85     -64.6943      1.00000
     86     -64.6277      1.00000
     87     -64.5437      1.00000
     88     -64.5077      1.00000
     89     -64.4662      1.00000
     90     -64.4629      1.00000
     91     -64.4190      1.00000
     92     -64.3655      1.00000
     93     -26.0480      1.00000
     94     -26.0374      1.00000
     95     -25.6530      1.00000
     96     -25.1949      1.00000
     97     -25.0948      1.00000
     98     -24.9821      1.00000
     99     -24.8965      1.00000
    100     -24.8785      1.00000
    101     -24.7495      1.00000
    102     -24.5779      1.00000
    103     -24.2154      1.00000
    104     -24.1742      1.00000
    105     -23.8577      1.00000
    106     -23.8298      1.00000
    107     -23.7960      1.00000
    108     -23.6824      1.00000
    109     -23.6031      1.00000
    110     -23.4373      1.00000
    111     -23.4157      1.00000
    112     -23.2407      1.00000
    113     -23.2031      1.00000
    114     -23.1356      1.00000
    115     -23.0940      1.00000
    116     -23.0761      1.00000
    117     -23.0039      1.00000
    118     -22.9342      1.00000
    119     -22.8965      1.00000
    120     -22.7999      1.00000
    121     -22.7863      1.00000
    122     -22.6073      1.00000
    123     -22.4895      1.00000
    124     -22.4181      1.00000
    125     -22.3645      1.00000
    126     -22.2829      1.00000
    127     -22.2489      1.00000
    128     -22.2141      1.00000
    129     -22.1690      1.00000
    130     -22.1406      1.00000
    131     -22.0713      1.00000
    132     -22.0425      1.00000
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    134     -21.9255      1.00000
    135     -21.9025      1.00000
    136     -21.8288      1.00000
    137     -21.8081      1.00000
    138     -21.7876      1.00000
    139     -21.7339      1.00000
    140     -21.5670      1.00000
    141     -21.5288      1.00000
    142     -21.4819      1.00000
    143     -21.4250      1.00000
    144     -21.3678      1.00000
    145     -21.2283      1.00000
    146     -21.1920      1.00000
    147     -21.1352      1.00000
    148     -21.0189      1.00000
    149     -20.9199      1.00000
    150     -20.8110      1.00000
    151     -20.6853      1.00000
    152     -20.6695      1.00000
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    154     -20.3838      1.00000
    155     -20.2894      1.00000
    156     -19.9373      1.00000
    157     -19.8347      1.00000
    158     -19.5822      1.00000
    159     -19.2243      1.00000
    160     -19.0233      1.00000
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    162     -18.7535      1.00000
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    166     -14.5248      1.00000
    167     -13.7073      1.00000
    168     -13.4482      1.00000
    169     -13.3279      1.00000
    170     -12.7193      1.00000
    171     -12.5137      1.00000
    172     -12.4226      1.00000
    173     -12.3701      1.00000
    174     -12.1415      1.00000
    175     -11.7600      1.00000
    176     -11.7043      1.00000
    177     -11.5864      1.00000
    178     -11.3629      1.00000
    179     -11.2620      1.00000
    180     -11.1565      1.00000
    181     -11.1002      1.00000
    182     -10.9722      1.00000
    183     -10.7434      1.00000
    184     -10.7261      1.00000
    185     -10.5842      1.00000
    186     -10.4860      1.00000
    187     -10.3414      1.00000
    188     -10.2098      1.00000
    189     -10.0981      1.00000
    190     -10.0710      1.00000
    191      -9.9414      1.00000
    192      -9.8885      1.00000
    193      -9.8199      1.00000
    194      -9.7600      1.00000
    195      -9.7356      1.00000
    196      -9.6906      1.00000
    197      -9.5951      1.00000
    198      -9.4720      1.00000
    199      -9.4100      1.00000
    200      -9.3445      1.00000
    201      -9.2351      1.00000
    202      -9.1519      1.00000
    203      -9.0322      1.00000
    204      -8.9158      1.00000
    205      -8.8927      1.00000
    206      -8.8429      1.00000
    207      -8.8137      1.00000
    208      -8.7628      1.00000
    209      -8.7100      1.00000
    210      -8.6235      1.00000
    211      -8.5701      1.00000
    212      -8.5007      1.00000
    213      -8.4731      1.00000
    214      -8.4307      1.00000
    215      -8.3531      1.00000
    216      -8.2896      1.00000
    217      -8.2483      1.00000
    218      -8.1521      1.00000
    219      -8.0329      1.00000
    220      -8.0115      1.00000
    221      -7.9706      1.00000
    222      -7.9573      1.00000
    223      -7.8463      1.00000
    224      -7.7923      1.00000
    225      -7.6760      1.00000
    226      -7.6679      1.00000
    227      -7.6063      1.00000
    228      -7.5001      1.00000
    229      -7.4388      1.00000
    230      -7.3885      1.00000
    231      -7.3770      1.00000
    232      -7.3233      1.00000
    233      -7.3086      1.00000
    234      -7.2311      1.00000
    235      -7.1512      1.00000
    236      -7.1229      1.00000
    237      -7.1026      1.00000
    238      -6.9624      1.00000
    239      -6.8983      1.00000
    240      -6.8316      1.00000
    241      -6.7987      1.00000
    242      -6.7526      1.00000
    243      -6.7458      1.00000
    244      -6.6921      1.00000
    245      -6.6863      1.00000
    246      -6.6370      1.00000
    247      -6.5818      1.00000
    248      -6.5577      1.00000
    249      -6.5380      1.00000
    250      -6.4558      1.00000
    251      -6.4150      1.00000
    252      -6.3433      1.00000
    253      -6.2940      1.00000
    254      -6.2852      1.00000
    255      -6.2598      1.00000
    256      -6.2271      1.00000
    257      -6.1780      1.00000
    258      -6.1585      1.00000
    259      -6.1198      1.00000
    260      -6.0703      1.00000
    261      -6.0526      1.00000
    262      -6.0118      1.00000
    263      -5.9913      1.00000
    264      -5.9815      1.00000
    265      -5.9460      1.00000
    266      -5.9135      1.00000
    267      -5.8682      1.00000
    268      -5.8567      1.00000
    269      -5.8187      1.00000
    270      -5.8055      1.00000
    271      -5.7426      1.00000
    272      -5.7069      1.00000
    273      -5.6825      1.00000
    274      -5.6681      1.00000
    275      -5.6406      1.00000
    276      -5.5946      1.00000
    277      -5.5684      1.00000
    278      -5.5639      1.00000
    279      -5.5266      1.00000
    280      -5.4996      1.00000
    281      -5.4537      1.00000
    282      -5.4260      1.00000
    283      -5.4203      1.00000
    284      -5.3905      1.00000
    285      -5.3490      1.00000
    286      -5.3078      1.00000
    287      -5.2945      1.00000
    288      -5.2595      1.00000
    289      -5.2298      1.00000
    290      -5.2086      1.00000
    291      -5.2003      1.00000
    292      -5.1893      1.00000
    293      -5.1373      1.00000
    294      -5.1247      1.00000
    295      -5.0997      1.00000
    296      -5.0769      1.00000
    297      -5.0253      1.00000
    298      -4.9972      1.00000
    299      -4.9926      1.00000
    300      -4.9691      1.00000
    301      -4.9643      1.00000
    302      -4.9313      1.00000
    303      -4.8990      1.00000
    304      -4.8876      1.00000
    305      -4.8594      1.00000
    306      -4.8433      1.00000
    307      -4.8219      1.00000
    308      -4.7338      1.00000
    309      -4.7182      1.00000
    310      -4.6663      1.00000
    311      -4.6596      1.00000
    312      -4.6029      1.00000
    313      -4.5933      1.00000
    314      -4.5670      1.00000
    315      -4.5523      1.00000
    316      -4.5302      1.00000
    317      -4.5181      1.00000
    318      -4.4682      1.00000
    319      -4.4324      1.00000
    320      -4.3971      1.00000
    321      -4.3859      1.00000
    322      -4.3420      1.00000
    323      -4.3160      1.00000
    324      -4.2626      1.00000
    325      -4.2508      1.00000
    326      -4.2235      1.00000
    327      -4.2191      1.00000
    328      -4.1970      1.00000
    329      -4.1578      1.00000
    330      -4.1084      1.00000
    331      -4.0452      1.00000
    332      -4.0376      1.00000
    333      -3.9763      1.00000
    334      -3.9683      1.00000
    335      -3.9396      1.00000
    336      -3.8678      1.00000
    337      -3.8558      1.00000
    338      -3.8218      1.00000
    339      -3.7978      1.00000
    340      -3.7722      1.00000
    341      -3.7544      1.00000
    342      -3.7308      1.00000
    343      -3.7253      1.00000
    344      -3.6612      1.00000
    345      -3.6108      1.00000
    346      -3.5880      1.00000
    347      -3.5460      1.00000
    348      -3.5395      1.00000
    349      -3.4982      1.00000
    350      -3.4296      1.00000
    351      -3.3255      1.00000
    352      -3.2995      1.00000
    353      -3.2740      1.00000
    354      -3.2304      1.00000
    355      -3.2019      1.00000
    356      -3.1738      1.00000
    357      -3.1585      1.00000
    358      -3.1451      1.00000
    359      -3.0680      1.00000
    360      -3.0150      1.00000
    361      -2.9314      1.00000
    362      -2.9242      1.00000
    363      -2.8741      1.00000
    364      -2.8515      1.00000
    365      -2.7700      1.00000
    366      -2.7586      1.00000
    367      -2.7025      1.00000
    368      -2.6790      1.00000
    369      -2.5569      1.00000
    370      -2.5293      1.00000
    371      -2.4932      1.00000
    372      -2.3094      1.00000
    373      -2.2689      1.00000
    374      -2.1383      1.00000
    375      -1.7831      1.00000
    376      -1.6718      1.00000
    377      -1.6222      1.00000
    378      -1.4388      1.00000
    379      -1.2815      1.00000
    380      -1.1265      1.00000
    381      -0.5110      1.00000
    382      -0.4939      1.00000
    383      -0.4446      1.00000
    384      -0.3443      1.00000
    385      -0.1515      1.00000
    386       2.0405      0.00000
    387       3.4266      0.00000
    388       4.0875      0.00000
    389       4.4366      0.00000
    390       4.5663      0.00000
    391       4.6169      0.00000
    392       4.6685      0.00000
    393       4.8189      0.00000
    394       5.0741      0.00000
    395       5.1800      0.00000
    396       5.2504      0.00000
    397       5.2930      0.00000
    398       5.3983      0.00000
    399       5.4200      0.00000
    400       5.5257      0.00000
    401       5.5728      0.00000
    402       5.6510      0.00000
    403       5.6579      0.00000
    404       5.7096      0.00000
    405       5.7701      0.00000
    406       5.7860      0.00000
    407       5.8280      0.00000
    408       5.8576      0.00000
    409       5.9871      0.00000
    410       6.0052      0.00000
    411       6.0528      0.00000
    412       6.0754      0.00000
    413       6.1051      0.00000
    414       6.1980      0.00000
    415       6.2687      0.00000
    416       6.3132      0.00000
    417       6.3436      0.00000
    418       6.3861      0.00000
    419       6.4362      0.00000
    420       6.4505      0.00000
    421       6.4910      0.00000
    422       6.5879      0.00000
    423       6.6076      0.00000
    424       6.6143      0.00000
    425       6.6422      0.00000
    426       6.6589      0.00000
    427       6.7924      0.00000
    428       6.8273      0.00000
    429       6.8697      0.00000
    430       6.8818      0.00000
    431       6.9106      0.00000
    432       6.9598      0.00000
    433       7.0617      0.00000
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    447       7.4803      0.00000
    448       7.5017      0.00000
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    450       7.5400      0.00000
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    452       7.6242      0.00000
    453       7.6514      0.00000
    454       7.6655      0.00000
    455       7.6791      0.00000
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    477       8.2916      0.00000
    478       8.3282      0.00000
    479       8.3630      0.00000
    480       8.3741      0.00000
    481       8.4237      0.00000
    482       8.4411      0.00000
    483       8.4651      0.00000
    484       8.4964      0.00000
    485       8.5264      0.00000
    486       8.5473      0.00000
    487       8.5927      0.00000
    488       8.6206      0.00000
    489       8.6249      0.00000
    490       8.6780      0.00000
    491       8.7119      0.00000
    492       8.7553      0.00000
    493       8.7952      0.00000
    494       8.8326      0.00000
    495       8.8698      0.00000
    496       8.8900      0.00000
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    500       9.0219      0.00000
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    502       9.0900      0.00000
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    505       9.1919      0.00000
    506       9.2128      0.00000
    507       9.2219      0.00000
    508       9.2688      0.00000
    509       9.2775      0.00000
    510       9.3257      0.00000
    511       9.4209      0.00000
    512       9.4395      0.00000
    513       9.4774      0.00000
    514       9.5017      0.00000
    515       9.5280      0.00000
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    517       9.5934      0.00000
    518       9.6163      0.00000
    519       9.6628      0.00000
    520       9.7396      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.953  16.070 -16.310  -0.020   0.006   0.030  -0.017   0.006
 16.070   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.310  -6.572  15.438  -0.001   0.005   0.001  -0.000  -0.004
 -0.020   0.000  -0.001 -73.308   0.002  -0.034 -63.915   0.003
  0.006  -0.007   0.005   0.002 -73.266  -0.022   0.003 -63.877
  0.030   0.001   0.001  -0.034  -0.022 -73.292  -0.031  -0.022
 -0.017  -0.000  -0.000 -63.915   0.003  -0.031 -55.779   0.004
  0.006  -0.008  -0.004   0.003 -63.877  -0.022   0.004 -55.745
  0.025   0.003   0.005  -0.031  -0.022 -63.898  -0.028  -0.021
 -0.002   0.007  -0.010   8.565  -0.009  -0.000   5.001  -0.012
  0.036   0.016  -0.058  -0.009   8.563   0.013  -0.012   4.996
 -0.009  -0.017   0.041  -0.000   0.013   8.550   0.007   0.021
 -0.040  -0.003  -0.018   0.017   0.000  -0.018   0.016   0.002
  0.005   0.005   0.008   0.016  -0.013   0.000   0.013  -0.013
  0.021  -0.001  -0.007   0.009   0.018  -0.010   0.008   0.016
 -0.029  -0.009  -0.013   0.000   0.015   0.018   0.002   0.015
  0.011   0.005   0.005   0.010   0.001   0.016   0.007  -0.000
  0.009  -0.004   0.065  -0.004   0.008  -0.003  -0.002   0.006
  0.014   0.000  -0.043  -0.020   0.006   0.008  -0.020   0.006
 -0.020   0.000   0.012  -0.004  -0.014   0.003  -0.004  -0.017
 -0.011  -0.001   0.082   0.008  -0.003  -0.030   0.006  -0.002
  0.007  -0.000  -0.038  -0.017  -0.005  -0.005  -0.012  -0.003
  0.014   0.026  -0.017  -0.013  -0.013   0.022  -0.016  -0.014
 -0.025  -0.017   0.009   0.026   0.002  -0.013   0.026   0.003
  0.014   0.002   0.003  -0.002   0.016   0.008  -0.003   0.015
  0.038   0.032  -0.024  -0.013  -0.010   0.038  -0.014  -0.013
 -0.020  -0.015   0.010   0.017   0.006  -0.010   0.017   0.006
 -0.009  -0.002   0.025   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.004  -0.006  -0.005
  0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.003   0.003   0.008  -0.002   0.003
 -0.000  -0.000  -0.001   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.018  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.013   0.004   0.014   0.015
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.005  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.004   0.008  -0.004   0.015   0.008  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.056 -16.329  -0.030  -0.003   0.044  -0.027  -0.004
 16.056   3.749  -6.501   0.006  -0.003  -0.006   0.005  -0.002
-16.329  -6.501  15.833  -0.021  -0.028   0.039  -0.011  -0.015
 -0.030   0.006  -0.021 -73.290  -0.007  -0.011 -63.904  -0.002
 -0.003  -0.003  -0.028  -0.007 -73.246   0.002  -0.002 -63.866
  0.044  -0.006   0.039  -0.011   0.002 -73.290  -0.015  -0.005
 -0.027   0.005  -0.011 -63.904  -0.002  -0.015 -55.771   0.001
 -0.004  -0.002  -0.015  -0.002 -63.866  -0.005   0.001 -55.737
  0.040  -0.006   0.021  -0.015  -0.005 -63.898  -0.018  -0.010
 -0.027  -0.002   0.026   8.542  -0.040   0.054   4.990  -0.044
  0.001   0.006   0.034  -0.040   8.548   0.069  -0.044   4.992
  0.034  -0.003  -0.044   0.054   0.069   8.483   0.062   0.077
 -0.016  -0.029   0.032   0.022   0.010  -0.033   0.018   0.009
 -0.004   0.021  -0.022   0.014  -0.018   0.010   0.014  -0.015
  0.027  -0.009   0.009   0.011   0.025  -0.012   0.009   0.024
 -0.003  -0.036   0.037   0.010   0.021   0.005   0.009   0.016
  0.002   0.016  -0.016   0.004  -0.004   0.020   0.001  -0.004
 -0.036   0.013   0.076  -0.018  -0.005   0.020  -0.017  -0.004
  0.036  -0.010  -0.051  -0.011   0.017  -0.005  -0.009   0.015
 -0.034   0.006   0.020  -0.009  -0.017   0.009  -0.009  -0.013
 -0.056   0.017   0.091  -0.005  -0.019  -0.006  -0.004  -0.018
  0.024  -0.007  -0.042  -0.012   0.002  -0.017  -0.011   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.021   0.032   0.002
 -0.064  -0.028   0.013  -0.015  -0.025   0.003  -0.014  -0.024
  0.036   0.007  -0.001   0.013  -0.014  -0.019   0.011  -0.015
  0.109   0.051  -0.024   0.003   0.038  -0.019   0.002   0.036
 -0.048  -0.023   0.011   0.026  -0.002   0.036   0.027  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.003  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.000   0.002  -0.015
 -0.002  -0.001   0.000  -0.004   0.012  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.041  -0.037   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.011  -0.002  -0.011  -0.015
 -0.006   0.000  -0.004   0.017   0.003  -0.033   0.020   0.006
  0.002   0.003   0.001  -0.002   0.027  -0.015  -0.003   0.035
  0.004  -0.001   0.002  -0.003  -0.020   0.033   0.001  -0.022
  0.001   0.001   0.000  -0.026  -0.001  -0.007  -0.032  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.003   1.104  -0.000   0.031  -0.170   0.045  -0.034   0.182  -0.049  -0.000  -0.006   0.003   0.177  -0.112   0.017   0.213
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.031   0.001   2.309   0.224  -0.330  -0.348  -0.240   0.353   0.011   0.006  -0.009   0.053  -0.049   0.019   0.057
  0.000  -0.170   0.002   0.224   2.449  -0.440  -0.240  -0.496   0.471   0.006   0.015  -0.012   0.038  -0.010  -0.007   0.035
  0.001   0.045  -0.003  -0.330  -0.440   2.723   0.353   0.471  -0.791  -0.009  -0.012   0.022  -0.114   0.058  -0.044  -0.097
  0.001  -0.034  -0.001  -0.348  -0.240   0.353   0.394   0.257  -0.377  -0.010  -0.007   0.010  -0.058   0.053  -0.021  -0.063
 -0.000   0.182  -0.002  -0.240  -0.496   0.471   0.257   0.550  -0.504  -0.007  -0.015   0.013  -0.041   0.011   0.007  -0.038
 -0.001  -0.049   0.002   0.353   0.471  -0.791  -0.377  -0.504   0.868   0.010   0.013  -0.022   0.125  -0.063   0.048   0.105
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.177  -0.000   0.053   0.038  -0.114  -0.058  -0.041   0.125   0.001   0.002  -0.004   1.965   0.021  -0.003  -0.036
 -0.000  -0.112   0.000  -0.049  -0.010   0.058   0.053   0.011  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.004   0.023
 -0.000   0.017  -0.000   0.019  -0.007  -0.044  -0.021   0.007   0.048   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.213  -0.001   0.057   0.035  -0.097  -0.063  -0.038   0.105   0.002   0.001  -0.002  -0.036   0.023  -0.007   1.954
 -0.000  -0.095   0.000  -0.092  -0.017   0.034   0.100   0.019  -0.036  -0.003  -0.001   0.001   0.015  -0.007   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.039   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.002   0.015   0.009   0.001  -0.016  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.028  -0.000  -0.022  -0.030   0.043   0.023   0.032  -0.047  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.012   0.011  -0.024  -0.012  -0.012   0.026   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.020  -0.025  -0.014  -0.017   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
 -0.000  -0.000  -0.000   0.000  -0.006  -0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000   0.000   0.000  -0.000   0.012   0.001  -0.000  -0.007   0.000   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.019   0.006   0.010  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.006   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.616  -0.001  -0.169  -0.385   0.382   0.184   0.419  -0.417  -0.005  -0.012   0.012  -0.107   0.067  -0.032  -0.113
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.106   0.119   0.002   0.003  -0.003   0.070  -0.064   0.020   0.025
 -0.000  -0.385   0.001   0.096   0.225  -0.215  -0.106  -0.246   0.237   0.003   0.007  -0.007   0.040  -0.042  -0.042   0.081
  0.001   0.382  -0.001  -0.107  -0.215   0.242   0.119   0.237  -0.267  -0.003  -0.006   0.007  -0.073   0.030  -0.045  -0.099
  0.000   0.184  -0.000  -0.067  -0.106   0.119   0.074   0.117  -0.133  -0.002  -0.003   0.004  -0.076   0.069  -0.022  -0.027
  0.000   0.419  -0.001  -0.106  -0.246   0.237   0.117   0.267  -0.262  -0.003  -0.008   0.008  -0.043   0.046   0.045  -0.089
 -0.000  -0.417   0.001   0.119   0.237  -0.267  -0.133  -0.262   0.294   0.004   0.008  -0.008   0.080  -0.033   0.049   0.108
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.107   0.001   0.070   0.040  -0.073  -0.076  -0.043   0.080   0.003   0.001  -0.003   0.011  -0.008   0.002   0.017
  0.000   0.067  -0.000  -0.064  -0.042   0.030   0.069   0.046  -0.033  -0.002  -0.002   0.001  -0.008   0.000  -0.002  -0.011
 -0.000  -0.032   0.000   0.020  -0.042  -0.045  -0.022   0.045   0.049   0.001  -0.002  -0.002   0.002  -0.002  -0.007   0.004
 -0.000  -0.113   0.001   0.025   0.081  -0.099  -0.027  -0.089   0.108   0.001   0.003  -0.004   0.017  -0.011   0.004   0.012
  0.000   0.047  -0.000   0.004  -0.016   0.066  -0.005   0.018  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.005  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.002
 -0.000   0.006  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.003  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.005
  0.001   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2731: real time      0.2738
    STRESS:  cpu time      2.9434: real time      2.9512
    FORCOR:  cpu time      0.4150: real time      0.4160
    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   993.02883   993.02883   993.02883
  Ewald    3023.89957  -554.97425 -5408.93380  -394.78943   263.05854 -2196.98907
  Hartree 25679.83672 22658.30369 18317.51742  -403.91892   227.67404 -2078.36856
  E(xc)   -4580.55925 -4580.60633 -4579.37725    -0.03716     0.19772    -0.30920
  Local  -44084.19628-37494.50473-28297.28262   796.62472  -489.12022  4273.42009
  n-local   443.93626   429.05689   417.42996     1.12658    -2.07168     3.93008
  augment  3756.88945  3757.90085  3760.34487     0.77860    -0.48562     0.40869
  Kinetic 14770.57329 14792.32645 14800.24780     0.46898     1.38118    -1.18876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.40859     0.53141     2.97520     0.25337     0.63395     0.90327
  in kB       2.36916     0.36936     2.06793     0.17611     0.44063     0.62782
  external pressure =        1.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.11
      direct lattice vectors                 reciprocal lattice vectors
    13.842023739  0.148069157  0.065965391     0.071797183  0.041749505 -0.000001821
    -6.790177910 11.677154598 -0.120878458    -0.000913825  0.085113223  0.000705670
     0.068268844 -0.116784643 14.174200545    -0.000341930  0.000531553  0.070556743

  length of vectors
    13.842972841 13.508407276 14.174846044     0.083053336  0.085121054  0.070559573


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.255E+03 -.222E+03 -.354E+02   -.258E+03 0.222E+03 0.436E+02   0.329E+01 0.662E-01 -.802E+01
   0.204E+03 -.671E+02 0.316E+03   -.202E+03 0.713E+02 -.309E+03   -.148E+01 -.420E+01 -.656E+01
   -.671E+02 -.275E+03 -.202E+03   0.696E+02 0.284E+03 0.209E+03   -.241E+01 -.879E+01 -.705E+01
   -.154E+03 -.196E+03 0.147E+03   0.153E+03 0.198E+03 -.146E+03   0.470E+00 -.206E+01 -.103E+01
   0.299E+03 0.186E+03 -.289E+03   -.298E+03 -.189E+03 0.287E+03   -.795E+00 0.250E+01 0.139E+01
   -.313E+02 -.293E+03 -.228E+03   0.290E+02 0.293E+03 0.228E+03   0.224E+01 0.144E+00 -.257E+00
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 -----------------------------------------------------------------------------------------------
   -.197E+02 -.145E+02 0.260E+02   0.171E-12 0.114E-11 0.652E-12   0.199E+02 0.149E+02 -.257E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01168      3.91818      4.11183         0.026446     -0.087366      0.141715
     -1.27840      2.56373     12.48939         0.010671     -0.036531      0.210171
     12.25901      2.86585      1.46446         0.096845     -0.120750     -0.121127
      3.13238      7.71777      7.84951         0.041649      0.034402     -0.126996
      4.05880      3.89966      6.25153         0.098693     -0.035777      0.136194
     -1.22486     10.37812     10.95336        -0.095577     -0.011641     -0.007520
      5.19592      9.17999      1.39840        -0.021860      0.087447     -0.107836
      8.35569      1.45405      3.06714         0.105499     -0.005917      0.029476
      8.66844      8.89403     12.78803        -0.035267     -0.017554      0.020920
     -3.69995     11.37530     12.80378        -0.034355     -0.022660     -0.030763
      5.59880      8.83005     12.55467        -0.037552      0.025356      0.032394
      8.36682      9.21423      1.50749        -0.044572     -0.011718     -0.022937
      1.51542      2.74331      1.63863        -0.037030      0.005217     -0.029946
     -1.36606      5.14044      7.68764         0.002860      0.012575     -0.029236
      9.87561      4.18438      3.21704         0.003144      0.047130     -0.025538
      5.36567      1.31752      3.07875         0.006302     -0.021830      0.039296
      1.74688      5.07265     10.99643         0.039712     -0.039016      0.010271
      8.63937      1.18404      6.13901        -0.019880     -0.020072      0.025573
     -1.37480     10.49661      7.89186         0.004501      0.000500     -0.061657
      5.35769      6.78330      3.26221        -0.018885      0.055905      0.028475
      1.78467     10.48577     10.93802         0.011668     -0.019349     -0.008962
     -2.71426      7.75987     10.84447        -0.020337     -0.008687      0.009652
      8.57053      6.49080      6.44030        -0.011403      0.032012     -0.043852
     -1.33292      5.05830     10.91257        -0.066469      0.180351      0.096084
      5.57042      1.33829      6.30951        -0.072055     -0.107080      0.272240
      5.51329      6.60714      6.47034        -0.233715      0.232630     -0.379819
     -2.91789      7.73560      7.70662         0.151826      0.128011      0.008451
      3.79578      4.01870      3.15435         0.228785      0.305502      0.038025
      3.20937      7.76305     11.00923         0.298913      0.033120      0.003872
     10.18895      3.93024      6.34110        -0.050142     -0.083338      0.093343
      3.00619      0.06317      1.80009        -0.096427     -0.492093     -0.135874
      1.73118      5.05481      7.74493         0.048267      0.111040     -0.084512
      1.74479     10.33498      7.72197        -0.083179     -0.077327     -0.331652
      1.79986      2.49678     12.61718         0.053284      0.034191     -0.146215
      8.38529      6.74769      3.23047         0.310795      0.223563     -0.179807
     11.01625      0.02920     12.47472         0.511672     -0.465375      0.344228
     10.72749      0.29557      1.31324         0.170126     -0.371151     -0.100834
     11.95840      1.18520      1.45324         0.116223      0.109930      0.020142
     -1.31111      8.75529     10.78871         0.042409      0.011811     -0.004150
      0.08586      5.25670     11.44609        -0.015170     -0.010337      0.008340
     -1.89567      6.70008      7.16248         0.006284     -0.026606     -0.020233
      2.28194      6.44693      7.27329        -0.045882     -0.093574     -0.008973
      7.01271      1.52289      6.74052         0.079147      0.005197      0.018876
      5.20042     10.57690     12.24804        -0.231601      0.289393     -0.012412
      6.69104      9.67881      1.56294         0.028950      0.049657      0.008953
     -5.07821     10.36761     12.86398         0.002216      0.024151      0.008458
      8.51770      3.07434      3.12889        -0.018602      0.022691     -0.006588
      4.87512      5.21693      6.75150        -0.085109     -0.180177      0.025276
      4.70230      2.91402      2.65120         0.025744     -0.055732     -0.015877
      2.35478      8.90536     11.49026        -0.074153      0.099882      0.024169
      0.29241     10.10208      7.37932         0.029267      0.005900      0.003128
      9.20400      4.94405      6.94600         0.002040      0.010209      0.021998
      0.28569      2.28154     12.20067        -0.074565     -0.016965     -0.051133
      2.06337      1.20790      2.19825        -0.123096      0.185140      0.059717
      6.97271      6.39588      2.73391        -0.193793     -0.069723     -0.061475
     11.09721      3.55927      2.22714        -0.161316      0.069624      0.102095
     -2.32732     10.91475     11.95808         0.044858     -0.023846     -0.026509
     -1.83446      3.66694     11.44387        -0.047644     -0.009784     -0.032880
     11.53096      4.01563      7.07517         0.039603     -0.010859      0.017530
      4.67001      7.58445      7.35298        -0.000770      0.002658      0.026164
      4.92760      0.12455      6.92915         0.004830      0.038824     -0.019375
      4.66903      7.94783     11.31485        -0.161025     -0.054954     -0.061785
      4.70608      8.17426      2.53712        -0.000187     -0.049660      0.071323
      4.22376      0.08481      2.72592         0.084688      0.025621      0.055435
     -4.23066      7.60708      6.92889        -0.119305     -0.016567     -0.067024
      2.32478      3.65449     11.77165        -0.003960      0.000823      0.001203
      2.41793      3.94774      2.54735        -0.147139     -0.026438     -0.085480
      3.02789     11.63512     11.47057        -0.340084     -0.015776     -0.250376
      8.74496      8.17017      2.88755        -0.069520     -0.181660      0.071021
      2.37404     11.48249      6.96813         0.009232      0.022473     -0.010112
      2.63438      3.99239      7.08335         0.026892     -0.031079     -0.022488
     -4.07482      8.20711     11.70035         0.010229      0.003154     -0.012401
      9.51036      0.88897      1.96500        -0.252965      0.165731      0.149794
     -0.14346      2.92974      1.98000         0.076125      0.006144      0.043425
      0.24521     10.81338     11.48466         0.064635      0.012600      0.034637
     -2.26190      6.11488     11.41206         0.058132     -0.096583     -0.018939
      0.33619      4.90910      7.21735        -0.059894     -0.012032     -0.026116
      2.51855      9.04681      7.20584        -0.017140      0.041289      0.006120
      4.76765      2.58976      6.85361        -0.057318      0.093081     -0.013038
      7.20197      8.51026     12.22378         0.061450     -0.006555     -0.027588
      4.20966     10.57706      1.68342        -0.077888      0.180499     -0.018945
      2.53613      1.25946     12.24933         0.029009     -0.052670     -0.029456
      9.37731      5.74630      2.64121        -0.024481      0.022903      0.028265
      6.90029      6.64700      7.02282         0.260469     -0.008134      0.097795
      6.94230      1.07030      2.46216        -0.070131     -0.011098     -0.047034
     -2.35880      9.12757      7.46038        -0.036931     -0.081131      0.008093
      2.69040      6.42932     11.50372        -0.049904     -0.081585      0.026385
      4.36189      5.39664      2.92505        -0.091618     -0.214048      0.016694
     11.73889      1.35354     12.18640         0.081182      0.175181     -0.053866
     -4.49783     10.42858      1.88280         0.182748      0.307628     -0.029334
      9.66015      2.52009      6.54501         0.020115      0.056461      0.024874
     -1.58076      2.99113     13.98571         0.031856     -0.028906     -0.127774
     -1.42214     11.03793      9.47880         0.017537      0.015449      0.079150
     -1.29714      4.93289      9.40363        -0.001156     -0.024836     -0.067116
      3.06806      7.69671      9.43407        -0.017225     -0.002200      0.129711
      5.40876      1.34319      4.82333        -0.029140     -0.019459     -0.284331
      4.87298      8.58566     14.09620         0.001610      0.007903      0.079041
      3.49350      0.29132      0.37778         0.006407      0.049093      0.059801
     10.43008      4.25505      4.87471         0.011953     -0.001690     -0.097464
      5.32618      7.00538      5.03417         0.041338     -0.067824      0.227891
     -3.18273      7.42776      9.16230        -0.015447     -0.028210      0.048329
      1.86224      4.94396      9.23934         0.009687     -0.009835      0.109836
      3.58751      3.84086      4.72194        -0.048946     -0.005387     -0.099933
     10.41411      0.14196     13.95045        -0.012091      0.025567     -0.071311
      8.80636      8.37921      0.09042        -0.000054     -0.036232     -0.037669
      8.70351      0.78963      4.47479         0.002734      0.027634     -0.065017
      2.02481     10.43938      9.19562         0.037445      0.027995      0.285917
      1.83528      2.87179     14.08409        -0.017477      0.005646      0.150904
      8.39273      6.59191      4.74816         0.002733     -0.029503      0.168414
 -----------------------------------------------------------------------------------
    total drift:                                0.210198      0.365019      0.282991


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.75351666 eV

  energy  without entropy=    -1005.75351666  energy(sigma->0) =    -1005.75351666
 
 d Force =-0.1223880E-01[-0.370E-01, 0.125E-01]  d Energy =-0.1465430E-01 0.242E-02
 d Force =-0.1431819E+02[-0.145E+02,-0.142E+02]  d Ewald  =-0.1248037E+02-0.184E+01


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


    POTLOK:  cpu time      2.2462: real time      2.2520


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


 stress matrix after NEB project (eV)
      3.40859      0.25180      0.90327
      0.25337      0.53141      0.63321
      0.90218      0.63395      2.97520
  FORCES: max atom, RMS     0.772577    0.191058
  FORCE total and by dimension    1.994700    0.511672
  Stress total and by dimension    4.828348    3.408590
 Steepest descent step on ions:
 trial-energy change:    0.014654  1 .order    0.013395   -0.014628    0.041418
  (g-gl).g = 0.146E-01      g.g   = 0.146E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.125E-01   g(Stress)= 0.212E-02 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.23665  (harmonic =   0.26100) maximal distance =0.00222343
 next E    = -1005.769885   (d E  =  -0.00171)


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46671.16 KBytes
  max/ min on nodes  :       1762.04       1016.94

    ORTHCH:  cpu time      0.1732: real time      0.1738
    POTLOK:  cpu time      2.3117: real time      2.3177
    EDDIAG:  cpu time      0.4929: real time      0.4941
     LOOP+:  cpu time    471.3488: real time    472.6194


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




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


    TRIAL :  cpu time      2.8901: real time      2.8977
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8971: real time      2.9047

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.1484116E-01  (-0.4501619E+00)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2455427 magnetization       0.0173984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66618.13507464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25661993
  PAW double counting   =     84735.80291410   -92170.68058688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.87043778
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76834956 eV

  energy without entropy =    -1005.76834956  energy(sigma->0) =    -1005.76834956


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




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


    TRIAL :  cpu time      3.0765: real time      3.0845
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.0778: real time      3.0859

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.1254825E-01  (-0.1254825E-01)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2455427 magnetization       0.0173984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66618.13507464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25661993
  PAW double counting   =     84735.80291410   -92170.68058688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.88298603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78089781 eV

  energy without entropy =    -1005.78089781  energy(sigma->0) =    -1005.78089781


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




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


    TRIAL :  cpu time      3.3804: real time      3.3894
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.3822: real time      3.3914

 eigenvalue-minimisations  :  4070
 total energy-change (2. order) :-0.1463309E-02  (-0.1463310E-02)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2455427 magnetization       0.0173984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66618.13507464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25661993
  PAW double counting   =     84735.80291410   -92170.68058688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.88444934
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78236112 eV

  energy without entropy =    -1005.78236112  energy(sigma->0) =    -1005.78236112


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




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


    TRIAL :  cpu time      3.1226: real time      3.1309
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.1239: real time      3.1326

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1023255E-03  (-0.1023234E-03)
 number of electron     771.0000067 magnetization       1.0000000
 augmentation part      164.2455427 magnetization       0.0173984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66618.13507464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25661993
  PAW double counting   =     84735.80291410   -92170.68058688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.88455167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78246345 eV

  energy without entropy =    -1005.78246345  energy(sigma->0) =    -1005.78246345


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




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


    TRIAL :  cpu time      2.4791: real time      2.4855
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1445: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      2.6250: real time      2.6323

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) :-0.1717852E-04  (-0.1717809E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1850208 magnetization       0.0145239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66618.13507464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4543.25661993
  PAW double counting   =     84735.80291410   -92170.68058688
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21781.88456885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78248063 eV

  energy without entropy =    -1005.78248063  energy(sigma->0) =    -1005.78248063


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




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


    POTLOK:  cpu time      0.4678: real time      0.4690
    SETDIJ:  cpu time      1.7980: real time      1.8026
    TRIAL :  cpu time      1.9474: real time      1.9528
    CORREC:  cpu time      3.1945: real time      3.2030
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.5470: real time      7.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3170481E-01  (-0.5337377E-02)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1678420 magnetization       0.0142163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66667.80380505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4546.11184732
  PAW double counting   =     84631.10761598   -92062.41157236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21738.61307742
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75077582 eV

  energy without entropy =    -1005.75077582  energy(sigma->0) =    -1005.75077582


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




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


    POTLOK:  cpu time      0.4631: real time      0.4644
    SETDIJ:  cpu time      1.8166: real time      1.8212
    TRIAL :  cpu time      1.8568: real time      1.8619
    CORREC:  cpu time      3.1903: real time      3.1987
    CHARGE:  cpu time      0.1464: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      7.4742: real time      7.4943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5369365E-02  (-0.7355403E-02)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1710761 magnetization       0.0139909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66663.54467506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.92260759
  PAW double counting   =     84628.81574938   -92058.49612694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21744.31191587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75614518 eV

  energy without entropy =    -1005.75614518  energy(sigma->0) =    -1005.75614518


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




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


    POTLOK:  cpu time      0.4483: real time      0.4493
    SETDIJ:  cpu time      1.7695: real time      1.7741
    TRIAL :  cpu time      1.9051: real time      1.9103
    CORREC:  cpu time      3.2519: real time      3.2605
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5138: real time      7.5340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7745865E-02  (-0.1001267E-02)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1581953 magnetization       0.0146511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66649.87525180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.03172970
  PAW double counting   =     84653.57584055   -92085.23575807
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.11866714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76389105 eV

  energy without entropy =    -1005.76389105  energy(sigma->0) =    -1005.76389105


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




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


    POTLOK:  cpu time      0.4463: real time      0.4476
    SETDIJ:  cpu time      1.7674: real time      1.7718
    TRIAL :  cpu time      1.8640: real time      1.8692
    CORREC:  cpu time      3.1345: real time      3.1428
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.3552: real time      7.3754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9268496E-03  (-0.1160895E-02)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1240656 magnetization       0.0154593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66648.86473020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.94500296
  PAW double counting   =     84658.51036407   -92090.23365728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.98001317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76481790 eV

  energy without entropy =    -1005.76481790  energy(sigma->0) =    -1005.76481790


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




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


    POTLOK:  cpu time      0.4712: real time      0.4723
    SETDIJ:  cpu time      1.7638: real time      1.7683
    TRIAL :  cpu time      1.8989: real time      1.9041
    CORREC:  cpu time      3.1480: real time      3.1563
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4222: real time      7.4422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101459E-02  (-0.7612795E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1142886 magnetization       0.0151494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66646.15387654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78349643
  PAW double counting   =     84663.25905858   -92093.93807251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.57474103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76591936 eV

  energy without entropy =    -1005.76591936  energy(sigma->0) =    -1005.76591936


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




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


    POTLOK:  cpu time      0.4455: real time      0.4465
    SETDIJ:  cpu time      1.7674: real time      1.7720
    TRIAL :  cpu time      1.8878: real time      1.8930
    CORREC:  cpu time      3.2059: real time      3.2143
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4451: real time      7.4653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7985319E-03  (-0.6595403E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1257590 magnetization       0.0145730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66644.76013119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69874607
  PAW double counting   =     84666.09515707   -92096.68864250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.97006306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76671789 eV

  energy without entropy =    -1005.76671789  energy(sigma->0) =    -1005.76671789


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




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


    POTLOK:  cpu time      0.4454: real time      0.4467
    SETDIJ:  cpu time      1.7912: real time      1.7957
    TRIAL :  cpu time      1.9342: real time      1.9395
    CORREC:  cpu time      3.2243: real time      3.2327
    CHARGE:  cpu time      0.1383: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      7.5343: real time      7.5546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7538804E-03  (-0.1269182E-02)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1728213 magnetization       0.0140459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66643.85560076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63804868
  PAW double counting   =     84668.18435015   -92099.57520976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.01727580
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76747177 eV

  energy without entropy =    -1005.76747177  energy(sigma->0) =    -1005.76747177


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




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


    POTLOK:  cpu time      0.4493: real time      0.4503
    SETDIJ:  cpu time      1.7812: real time      1.7858
    TRIAL :  cpu time      1.8160: real time      1.8212
    CORREC:  cpu time      3.1302: real time      3.1387
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3223: real time      7.3423

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1053165E-02  (-0.5940335E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1734920 magnetization       0.0147061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66640.36660994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.44704160
  PAW double counting   =     84669.47251167   -92102.77484775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.40483624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76852494 eV

  energy without entropy =    -1005.76852494  energy(sigma->0) =    -1005.76852494


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




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


    POTLOK:  cpu time      0.4711: real time      0.4725
    SETDIJ:  cpu time      1.7754: real time      1.7800
    TRIAL :  cpu time      1.8550: real time      1.8601
    CORREC:  cpu time      3.1552: real time      3.1639
    CHARGE:  cpu time      0.1453: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.4029: real time      7.4234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5320850E-03  (-0.2319098E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1716630 magnetization       0.0154185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66640.86241674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.46759636
  PAW double counting   =     84669.95316128   -92103.27356280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.91205083
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76905702 eV

  energy without entropy =    -1005.76905702  energy(sigma->0) =    -1005.76905702


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




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


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.7920: real time      1.7966
    TRIAL :  cpu time      1.8943: real time      1.8996
    CORREC:  cpu time      3.1391: real time      3.1475
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4186: real time      7.4385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647279E-03  (-0.1596966E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1703363 magnetization       0.0158125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66641.03213055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47703057
  PAW double counting   =     84669.91046159   -92102.93673152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.04606754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76922175 eV

  energy without entropy =    -1005.76922175  energy(sigma->0) =    -1005.76922175


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




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


    POTLOK:  cpu time      0.4470: real time      0.4482
    SETDIJ:  cpu time      1.7620: real time      1.7664
    TRIAL :  cpu time      1.8965: real time      1.9017
    CORREC:  cpu time      3.1816: real time      3.1905
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4257: real time      7.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9217867E-04  (-0.7767770E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1724753 magnetization       0.0155896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66641.17135145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48669424
  PAW double counting   =     84669.69207555   -92102.39415494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21762.24079305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76931393 eV

  energy without entropy =    -1005.76931393  energy(sigma->0) =    -1005.76931393


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




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


    POTLOK:  cpu time      0.4480: real time      0.4491
    SETDIJ:  cpu time      1.7592: real time      1.7639
    TRIAL :  cpu time      1.8235: real time      1.8285
    CORREC:  cpu time      3.1509: real time      3.1592
    CHARGE:  cpu time      0.1446: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.3273: real time      7.3468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5869017E-04  (-0.7772652E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1748936 magnetization       0.0153326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66641.46131623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.50063280
  PAW double counting   =     84669.80592524   -92102.56307986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.90975029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76937262 eV

  energy without entropy =    -1005.76937262  energy(sigma->0) =    -1005.76937262


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




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


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.7834: real time      1.7880
    TRIAL :  cpu time      1.8118: real time      1.8168
    CORREC:  cpu time      3.2073: real time      3.2157
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.4165: real time      7.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5658591E-04  (-0.4816139E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1760160 magnetization       0.0154572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66641.72377103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.51536904
  PAW double counting   =     84669.75881442   -92102.49203673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.68602062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76942920 eV

  energy without entropy =    -1005.76942920  energy(sigma->0) =    -1005.76942920


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




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


    POTLOK:  cpu time      0.4507: real time      0.4520
    SETDIJ:  cpu time      1.7908: real time      1.7955
    TRIAL :  cpu time      1.9247: real time      1.9302
    CORREC:  cpu time      3.2416: real time      3.2501
    CHARGE:  cpu time      0.1373: real time      0.1377
    --------------------------------------------
      LOOP:  cpu time      7.5461: real time      7.5666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528326E-04  (-0.3297440E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1778969 magnetization       0.0155197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66641.80625007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.52110598
  PAW double counting   =     84669.70367371   -92102.40036569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.64585413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76947449 eV

  energy without entropy =    -1005.76947449  energy(sigma->0) =    -1005.76947449


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




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


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.7819: real time      1.7865
    TRIAL :  cpu time      1.8187: real time      1.8237
    CORREC:  cpu time      3.1819: real time      3.1902
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3704: real time      7.3902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2946868E-04  (-0.3428750E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1789168 magnetization       0.0155147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.02682005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53159115
  PAW double counting   =     84669.83450454   -92102.59118005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.37581526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76950396 eV

  energy without entropy =    -1005.76950396  energy(sigma->0) =    -1005.76950396


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




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


    POTLOK:  cpu time      0.4448: real time      0.4461
    SETDIJ:  cpu time      1.7806: real time      1.7852
    TRIAL :  cpu time      1.7942: real time      1.7989
    CORREC:  cpu time      3.0956: real time      3.1041
    CHARGE:  cpu time      0.1696: real time      0.1700
    --------------------------------------------
      LOOP:  cpu time      7.2860: real time      7.3057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3574709E-04  (-0.2723504E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1808794 magnetization       0.0155648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.03932513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53391286
  PAW double counting   =     84669.73912294   -92102.45728886
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.40417723
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76953970 eV

  energy without entropy =    -1005.76953970  energy(sigma->0) =    -1005.76953970


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




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


    POTLOK:  cpu time      0.5196: real time      0.5208
    SETDIJ:  cpu time      1.7866: real time      1.7913
    TRIAL :  cpu time      1.8022: real time      1.8071
    CORREC:  cpu time      3.1659: real time      3.1743
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.4190: real time      7.4389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2580172E-04  (-0.3212073E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1818618 magnetization       0.0155197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.24405737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54297112
  PAW double counting   =     84669.90970402   -92102.71287444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.12352455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76956550 eV

  energy without entropy =    -1005.76956550  energy(sigma->0) =    -1005.76956550


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




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


    POTLOK:  cpu time      0.4548: real time      0.4561
    SETDIJ:  cpu time      1.7654: real time      1.7697
    TRIAL :  cpu time      1.8295: real time      1.8345
    CORREC:  cpu time      3.4619: real time      3.4711
    CHARGE:  cpu time      0.1380: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.6506: real time      7.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3566107E-04  (-0.5713488E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1860549 magnetization       0.0154846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.18443664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54168252
  PAW double counting   =     84669.77612958   -92102.53696951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.22422284
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76960117 eV

  energy without entropy =    -1005.76960117  energy(sigma->0) =    -1005.76960117


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.7841: real time      1.7886
    TRIAL :  cpu time      1.8177: real time      1.8228
    CORREC:  cpu time      3.2157: real time      3.2242
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4060: real time      7.4259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7122548E-04  (-0.1319589E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1869287 magnetization       0.0154778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.40741770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55236579
  PAW double counting   =     84669.91590961   -92102.78105120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.90769462
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76967239 eV

  energy without entropy =    -1005.76967239  energy(sigma->0) =    -1005.76967239


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




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


    POTLOK:  cpu time      0.4497: real time      0.4509
    SETDIJ:  cpu time      1.7894: real time      1.7938
    TRIAL :  cpu time      1.8321: real time      1.8372
    CORREC:  cpu time      3.1233: real time      3.1315
    CHARGE:  cpu time      0.1375: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3326: real time      7.3526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1255724E-04  (-0.4248987E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1907643 magnetization       0.0153911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.45781921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55433438
  PAW double counting   =     84669.98005546   -92102.88329151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.82117977
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76968495 eV

  energy without entropy =    -1005.76968495  energy(sigma->0) =    -1005.76968495


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




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


    POTLOK:  cpu time      0.5179: real time      0.5192
    SETDIJ:  cpu time      1.7951: real time      1.7997
    TRIAL :  cpu time      1.7941: real time      1.7991
    CORREC:  cpu time      3.1474: real time      3.1557
    CHARGE:  cpu time      0.1419: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time      7.3972: real time      7.4170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4866641E-04  (-0.6608154E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.1949471 magnetization       0.0151746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.61883549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56072471
  PAW double counting   =     84670.21002526   -92103.25010193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.52976187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76973361 eV

  energy without entropy =    -1005.76973361  energy(sigma->0) =    -1005.76973361


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




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


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.7493: real time      1.7538
    TRIAL :  cpu time      1.8128: real time      1.8179
    CORREC:  cpu time      3.1522: real time      3.1606
    CHARGE:  cpu time      0.1546: real time      0.1550
    --------------------------------------------
      LOOP:  cpu time      7.3266: real time      7.3464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6879318E-04  (-0.6586179E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2000458 magnetization       0.0149423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.58106071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55934116
  PAW double counting   =     84670.26399055   -92103.37511151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.49517760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76980241 eV

  energy without entropy =    -1005.76980241  energy(sigma->0) =    -1005.76980241


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




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


    POTLOK:  cpu time      0.4490: real time      0.4503
    SETDIJ:  cpu time      1.7586: real time      1.7631
    TRIAL :  cpu time      1.8025: real time      1.8072
    CORREC:  cpu time      3.1322: real time      3.1407
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.2824: real time      7.3022

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6464227E-04  (-0.2737272E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2032825 magnetization       0.0148583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.50982827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55633460
  PAW double counting   =     84670.33663201   -92103.54010922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.47111189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76986705 eV

  energy without entropy =    -1005.76986705  energy(sigma->0) =    -1005.76986705


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




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


    POTLOK:  cpu time      0.4520: real time      0.4530
    SETDIJ:  cpu time      1.8068: real time      1.8115
    TRIAL :  cpu time      1.8039: real time      1.8089
    CORREC:  cpu time      3.0764: real time      3.0846
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.2781: real time      7.2973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601276E-04  (-0.1548342E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2054839 magnetization       0.0148088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.57798337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55829766
  PAW double counting   =     84670.53749596   -92103.86151907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.28439995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76989306 eV

  energy without entropy =    -1005.76989306  energy(sigma->0) =    -1005.76989306


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




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


    POTLOK:  cpu time      0.4825: real time      0.4836
    SETDIJ:  cpu time      1.7946: real time      1.7992
    TRIAL :  cpu time      1.8037: real time      1.8088
    CORREC:  cpu time      3.1371: real time      3.1454
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.3665: real time      7.3863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1540374E-04  (-0.1954073E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2079615 magnetization       0.0147416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.61729162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55873675
  PAW double counting   =     84670.71715215   -92104.14143375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.14528770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76990847 eV

  energy without entropy =    -1005.76990847  energy(sigma->0) =    -1005.76990847


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      1.7779: real time      1.7825
    TRIAL :  cpu time      1.7992: real time      1.8040
    CORREC:  cpu time      3.2040: real time      3.2126
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.4042: real time      7.4243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353194E-04  (-0.1852449E-04)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2078451 magnetization       0.0147518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.44610453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54936009
  PAW double counting   =     84670.83468832   -92104.34571084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.22037075
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76992200 eV

  energy without entropy =    -1005.76992200  energy(sigma->0) =    -1005.76992200


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




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


    POTLOK:  cpu time      0.5276: real time      0.5289
    SETDIJ:  cpu time      1.8319: real time      1.8366
    TRIAL :  cpu time      1.8056: real time      1.8106
    CORREC:  cpu time      3.1449: real time      3.1533
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4599: real time      7.4801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945821E-04  (-0.8345062E-05)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2075778 magnetization       0.0147868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.40482055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54759225
  PAW double counting   =     84670.80662358   -92104.30792755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.26962490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76994146 eV

  energy without entropy =    -1005.76994146  energy(sigma->0) =    -1005.76994146


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




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


    POTLOK:  cpu time      0.4559: real time      0.4572
    SETDIJ:  cpu time      1.7747: real time      1.7791
    TRIAL :  cpu time      1.8041: real time      1.8091
    CORREC:  cpu time      3.1024: real time      3.1106
    EDDIAG:  cpu time      0.4991: real time      0.5005
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.7743: real time      7.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4998641E-05  (-0.7795152E-05)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2076876 magnetization       0.0147909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       991.80448350
  Ewald energy   TEWEN  =     -2949.22310939
  -Hartree energ DENC   =    -66642.27704026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.54188040
  PAW double counting   =     84670.74296943   -92104.22564233
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.41032940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76994646 eV

  energy without entropy =    -1005.76994646  energy(sigma->0) =    -1005.76994646


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


  average scaling for gradient   0.3014


 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 -86.6834       2 -54.2619       3 -52.9018       4 -54.9459       5 -54.9364
       6 -50.7081       7 -52.0306       8 -52.7738       9 -50.2925      10-103.8922
      11-104.7722      12-104.0267      13-105.4141      14-106.1522      15-105.1995
      16-105.3883      17-106.4320      18-105.6652      19-105.1227      20-105.6226
      21-105.4744      22-104.1560      23-105.8793      24 -85.3554      25 -85.3405
      26 -86.3313      27 -84.5839      28 -85.5086      29 -85.5763      30 -84.9204
      31 -84.0059      32 -86.5209      33 -85.5107      34 -85.2180      35 -84.4422
      36 -86.1398      37 -86.3829      38-126.5123      39-122.8594      40-125.6804
      41-125.0872      42-127.3397      43-125.4540      44-125.7000      45-123.4081
      46-122.5235      47-124.9382      48-127.2130      49-125.5455      50-125.5345
      51-125.4550      52-125.1968      53-126.3856      54-124.5399      55-124.9376
      56-124.3056      57-122.6696      58-126.4101      59-125.2192      60-127.1161
      61-125.2103      62-125.3538      63-123.8137      64-124.4458      65-124.9263
      66-125.5091      67-125.3675      68-125.8607      69-124.3763      70-125.5021
      71-127.0688      72-122.5455      73-126.5546      74-124.2668      75-123.1133
      76-124.9906      77-126.2684      78-126.7555      79-126.6093      80-122.6956
      81-126.2055      82-124.8154      83-124.7437      84-126.0879      85-124.0857
      86-124.8764      87-125.7978      88-125.5335      89-126.9196      90-124.2052
      91-125.2261      92-125.7004      93-122.9822      94-125.6782      95-126.9766
      96-125.4325      97-123.6582      98-124.1692      99-125.1204     100-126.1144
     101-124.5421     102-126.5128     103-126.7887     104-127.4029     105-122.3230
     106-124.2568     107-125.6307     108-125.4222     109-125.0258
 
 
 
 E-fermi :   0.9585     XC(G=0):  -6.6069     alpha+bet : -6.0933

 Fermi energy:         0.9585096146

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8969      1.00000
      2    -140.8918      1.00000
      3    -140.2099      1.00000
      4    -138.8363      1.00000
      5    -138.7140      1.00000
      6    -137.9655      1.00000
      7    -136.6414      1.00000
      8    -136.2248      1.00000
      9    -114.0165      1.00000
     10    -107.2561      1.00000
     11    -106.9763      1.00000
     12    -106.7025      1.00000
     13    -106.4913      1.00000
     14    -106.4459      1.00000
     15    -106.2956      1.00000
     16    -106.2373      1.00000
     17    -106.2101      1.00000
     18    -106.0241      1.00000
     19    -105.9471      1.00000
     20    -105.5944      1.00000
     21    -104.9803      1.00000
     22    -104.8493      1.00000
     23    -104.7143      1.00000
     24     -95.1377      1.00000
     25     -95.1307      1.00000
     26     -95.1174      1.00000
     27     -95.1145      1.00000
     28     -95.0955      1.00000
     29     -95.0890      1.00000
     30     -94.4477      1.00000
     31     -94.4329      1.00000
     32     -94.4035      1.00000
     33     -93.1078      1.00000
     34     -93.0475      1.00000
     35     -92.9937      1.00000
     36     -92.9937      1.00000
     37     -92.9144      1.00000
     38     -92.8800      1.00000
     39     -92.2567      1.00000
     40     -92.1467      1.00000
     41     -92.1387      1.00000
     42     -90.8655      1.00000
     43     -90.8551      1.00000
     44     -90.8475      1.00000
     45     -90.4447      1.00000
     46     -90.4389      1.00000
     47     -90.4296      1.00000
     48     -69.9588      1.00000
     49     -69.9409      1.00000
     50     -69.8736      1.00000
     51     -67.0133      1.00000
     52     -66.9800      1.00000
     53     -66.9623      1.00000
     54     -66.7365      1.00000
     55     -66.6928      1.00000
     56     -66.6865      1.00000
     57     -66.4572      1.00000
     58     -66.4272      1.00000
     59     -66.4108      1.00000
     60     -66.2447      1.00000
     61     -66.2196      1.00000
     62     -66.2162      1.00000
     63     -66.1939      1.00000
     64     -66.1797      1.00000
     65     -66.1297      1.00000
     66     -66.0550      1.00000
     67     -66.0515      1.00000
     68     -65.9855      1.00000
     69     -65.9814      1.00000
     70     -65.9745      1.00000
     71     -65.9649      1.00000
     72     -65.9440      1.00000
     73     -65.9389      1.00000
     74     -65.8919      1.00000
     75     -65.7639      1.00000
     76     -65.7529      1.00000
     77     -65.7396      1.00000
     78     -65.7100      1.00000
     79     -65.6842      1.00000
     80     -65.6304      1.00000
     81     -65.3761      1.00000
     82     -65.3343      1.00000
     83     -65.2563      1.00000
     84     -64.7526      1.00000
     85     -64.7186      1.00000
     86     -64.6519      1.00000
     87     -64.6158      1.00000
     88     -64.5793      1.00000
     89     -64.5376      1.00000
     90     -64.4895      1.00000
     91     -64.4456      1.00000
     92     -64.3920      1.00000
     93     -26.0496      1.00000
     94     -26.0459      1.00000
     95     -25.6573      1.00000
     96     -25.1947      1.00000
     97     -25.0734      1.00000
     98     -24.9802      1.00000
     99     -24.9017      1.00000
    100     -24.8566      1.00000
    101     -24.7488      1.00000
    102     -24.5607      1.00000
    103     -24.2019      1.00000
    104     -24.1796      1.00000
    105     -23.8643      1.00000
    106     -23.8352      1.00000
    107     -23.7953      1.00000
    108     -23.6925      1.00000
    109     -23.6007      1.00000
    110     -23.4257      1.00000
    111     -23.4017      1.00000
    112     -23.2452      1.00000
    113     -23.2015      1.00000
    114     -23.1761      1.00000
    115     -23.0956      1.00000
    116     -23.0594      1.00000
    117     -23.0026      1.00000
    118     -22.9396      1.00000
    119     -22.8675      1.00000
    120     -22.8349      1.00000
    121     -22.8112      1.00000
    122     -22.5872      1.00000
    123     -22.5350      1.00000
    124     -22.4028      1.00000
    125     -22.3691      1.00000
    126     -22.2699      1.00000
    127     -22.2381      1.00000
    128     -22.2226      1.00000
    129     -22.1837      1.00000
    130     -22.1350      1.00000
    131     -22.0894      1.00000
    132     -22.0409      1.00000
    133     -21.9975      1.00000
    134     -21.9321      1.00000
    135     -21.9288      1.00000
    136     -21.8218      1.00000
    137     -21.8094      1.00000
    138     -21.7850      1.00000
    139     -21.7329      1.00000
    140     -21.5821      1.00000
    141     -21.5220      1.00000
    142     -21.4890      1.00000
    143     -21.4326      1.00000
    144     -21.3916      1.00000
    145     -21.2503      1.00000
    146     -21.2255      1.00000
    147     -21.0950      1.00000
    148     -20.9966      1.00000
    149     -20.9347      1.00000
    150     -20.8380      1.00000
    151     -20.7230      1.00000
    152     -20.6863      1.00000
    153     -20.5132      1.00000
    154     -20.3685      1.00000
    155     -20.2846      1.00000
    156     -19.9736      1.00000
    157     -19.8719      1.00000
    158     -19.6279      1.00000
    159     -19.2125      1.00000
    160     -19.0302      1.00000
    161     -18.9032      1.00000
    162     -18.7826      1.00000
    163     -18.6483      1.00000
    164     -18.5024      1.00000
    165     -14.6021      1.00000
    166     -14.5390      1.00000
    167     -13.7099      1.00000
    168     -13.4358      1.00000
    169     -13.3327      1.00000
    170     -12.7158      1.00000
    171     -12.5251      1.00000
    172     -12.4241      1.00000
    173     -12.3766      1.00000
    174     -12.1254      1.00000
    175     -11.7649      1.00000
    176     -11.7043      1.00000
    177     -11.5845      1.00000
    178     -11.3642      1.00000
    179     -11.2627      1.00000
    180     -11.1623      1.00000
    181     -11.1036      1.00000
    182     -10.9844      1.00000
    183     -10.7587      1.00000
    184     -10.7331      1.00000
    185     -10.5937      1.00000
    186     -10.4765      1.00000
    187     -10.3372      1.00000
    188     -10.2145      1.00000
    189     -10.0968      1.00000
    190     -10.0696      1.00000
    191      -9.9441      1.00000
    192      -9.8844      1.00000
    193      -9.8262      1.00000
    194      -9.7724      1.00000
    195      -9.7434      1.00000
    196      -9.6933      1.00000
    197      -9.5978      1.00000
    198      -9.4646      1.00000
    199      -9.4021      1.00000
    200      -9.3370      1.00000
    201      -9.2386      1.00000
    202      -9.1481      1.00000
    203      -9.0245      1.00000
    204      -8.9233      1.00000
    205      -8.9086      1.00000
    206      -8.8403      1.00000
    207      -8.8226      1.00000
    208      -8.7582      1.00000
    209      -8.7180      1.00000
    210      -8.6262      1.00000
    211      -8.5777      1.00000
    212      -8.5063      1.00000
    213      -8.4779      1.00000
    214      -8.4397      1.00000
    215      -8.3549      1.00000
    216      -8.2908      1.00000
    217      -8.2499      1.00000
    218      -8.1514      1.00000
    219      -8.0336      1.00000
    220      -8.0131      1.00000
    221      -7.9675      1.00000
    222      -7.9585      1.00000
    223      -7.8492      1.00000
    224      -7.8003      1.00000
    225      -7.7024      1.00000
    226      -7.6911      1.00000
    227      -7.6111      1.00000
    228      -7.5139      1.00000
    229      -7.4462      1.00000
    230      -7.4086      1.00000
    231      -7.3832      1.00000
    232      -7.3406      1.00000
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    234      -7.2393      1.00000
    235      -7.1496      1.00000
    236      -7.1216      1.00000
    237      -7.0982      1.00000
    238      -6.9794      1.00000
    239      -6.9113      1.00000
    240      -6.8461      1.00000
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    250      -6.4657      1.00000
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    256      -6.2223      1.00000
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    260      -6.0706      1.00000
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    263      -6.0067      1.00000
    264      -5.9822      1.00000
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    266      -5.9269      1.00000
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    280      -5.5121      1.00000
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    292      -5.1965      1.00000
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    300      -4.9845      1.00000
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    302      -4.9408      1.00000
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    304      -4.8960      1.00000
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    306      -4.8474      1.00000
    307      -4.8269      1.00000
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    309      -4.7303      1.00000
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    311      -4.6684      1.00000
    312      -4.6316      1.00000
    313      -4.5904      1.00000
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    315      -4.5633      1.00000
    316      -4.5299      1.00000
    317      -4.5217      1.00000
    318      -4.4780      1.00000
    319      -4.4490      1.00000
    320      -4.4056      1.00000
    321      -4.4010      1.00000
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    375      -1.7907      1.00000
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    381      -0.6311      1.00000
    382      -0.5952      1.00000
    383      -0.5471      1.00000
    384      -0.4732      1.00000
    385      -0.3846      1.00000
    386       0.6096      1.00000
    387       3.3623      0.00000
    388       4.0410      0.00000
    389       4.2951      0.00000
    390       4.4309      0.00000
    391       4.5264      0.00000
    392       4.6157      0.00000
    393       4.7117      0.00000
    394       5.0288      0.00000
    395       5.1141      0.00000
    396       5.1724      0.00000
    397       5.2408      0.00000
    398       5.3413      0.00000
    399       5.3918      0.00000
    400       5.4602      0.00000
    401       5.5379      0.00000
    402       5.5633      0.00000
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    411       6.0138      0.00000
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    413       6.0686      0.00000
    414       6.1662      0.00000
    415       6.2096      0.00000
    416       6.2705      0.00000
    417       6.3032      0.00000
    418       6.3486      0.00000
    419       6.4049      0.00000
    420       6.4128      0.00000
    421       6.4692      0.00000
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    423       6.5773      0.00000
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    520       9.7177      0.00000
 Fermi energy:         0.9585096146

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8957      1.00000
      2    -140.8918      1.00000
      3    -140.2099      1.00000
      4    -138.8363      1.00000
      5    -138.7139      1.00000
      6    -137.9655      1.00000
      7    -136.6414      1.00000
      8    -136.2248      1.00000
      9    -114.0057      1.00000
     10    -107.2561      1.00000
     11    -106.9763      1.00000
     12    -106.7025      1.00000
     13    -106.4913      1.00000
     14    -106.4460      1.00000
     15    -106.2956      1.00000
     16    -106.2373      1.00000
     17    -106.2102      1.00000
     18    -106.0241      1.00000
     19    -105.9471      1.00000
     20    -105.5944      1.00000
     21    -104.9803      1.00000
     22    -104.8493      1.00000
     23    -104.7144      1.00000
     24     -95.1360      1.00000
     25     -95.1307      1.00000
     26     -95.1164      1.00000
     27     -95.1144      1.00000
     28     -95.0950      1.00000
     29     -95.0890      1.00000
     30     -94.4477      1.00000
     31     -94.4329      1.00000
     32     -94.4035      1.00000
     33     -93.1077      1.00000
     34     -93.0474      1.00000
     35     -92.9937      1.00000
     36     -92.9936      1.00000
     37     -92.9140      1.00000
     38     -92.8799      1.00000
     39     -92.2567      1.00000
     40     -92.1467      1.00000
     41     -92.1387      1.00000
     42     -90.8655      1.00000
     43     -90.8551      1.00000
     44     -90.8475      1.00000
     45     -90.4447      1.00000
     46     -90.4389      1.00000
     47     -90.4296      1.00000
     48     -69.9409      1.00000
     49     -69.9165      1.00000
     50     -69.8448      1.00000
     51     -67.0133      1.00000
     52     -66.9800      1.00000
     53     -66.9623      1.00000
     54     -66.7365      1.00000
     55     -66.6928      1.00000
     56     -66.6865      1.00000
     57     -66.4573      1.00000
     58     -66.4273      1.00000
     59     -66.4108      1.00000
     60     -66.2447      1.00000
     61     -66.2196      1.00000
     62     -66.2163      1.00000
     63     -66.1940      1.00000
     64     -66.1798      1.00000
     65     -66.1295      1.00000
     66     -66.0550      1.00000
     67     -66.0515      1.00000
     68     -65.9855      1.00000
     69     -65.9815      1.00000
     70     -65.9745      1.00000
     71     -65.9649      1.00000
     72     -65.9441      1.00000
     73     -65.9389      1.00000
     74     -65.8921      1.00000
     75     -65.7638      1.00000
     76     -65.7530      1.00000
     77     -65.7396      1.00000
     78     -65.7100      1.00000
     79     -65.6841      1.00000
     80     -65.6304      1.00000
     81     -65.3761      1.00000
     82     -65.3343      1.00000
     83     -65.2563      1.00000
     84     -64.7526      1.00000
     85     -64.7186      1.00000
     86     -64.6519      1.00000
     87     -64.6158      1.00000
     88     -64.5793      1.00000
     89     -64.5376      1.00000
     90     -64.4895      1.00000
     91     -64.4457      1.00000
     92     -64.3920      1.00000
     93     -26.0484      1.00000
     94     -26.0423      1.00000
     95     -25.6496      1.00000
     96     -25.1925      1.00000
     97     -25.0729      1.00000
     98     -24.9674      1.00000
     99     -24.9013      1.00000
    100     -24.8564      1.00000
    101     -24.7362      1.00000
    102     -24.5606      1.00000
    103     -24.1995      1.00000
    104     -24.1723      1.00000
    105     -23.8583      1.00000
    106     -23.8321      1.00000
    107     -23.7950      1.00000
    108     -23.6817      1.00000
    109     -23.5968      1.00000
    110     -23.4252      1.00000
    111     -23.3996      1.00000
    112     -23.2370      1.00000
    113     -23.2008      1.00000
    114     -23.1752      1.00000
    115     -23.0933      1.00000
    116     -23.0591      1.00000
    117     -22.9848      1.00000
    118     -22.9355      1.00000
    119     -22.8673      1.00000
    120     -22.8220      1.00000
    121     -22.7946      1.00000
    122     -22.5872      1.00000
    123     -22.5350      1.00000
    124     -22.4027      1.00000
    125     -22.3688      1.00000
    126     -22.2640      1.00000
    127     -22.2324      1.00000
    128     -22.2141      1.00000
    129     -22.1810      1.00000
    130     -22.1274      1.00000
    131     -22.0884      1.00000
    132     -22.0318      1.00000
    133     -21.9911      1.00000
    134     -21.9316      1.00000
    135     -21.9243      1.00000
    136     -21.8170      1.00000
    137     -21.7993      1.00000
    138     -21.7752      1.00000
    139     -21.7328      1.00000
    140     -21.5465      1.00000
    141     -21.5172      1.00000
    142     -21.4799      1.00000
    143     -21.4252      1.00000
    144     -21.3836      1.00000
    145     -21.2452      1.00000
    146     -21.2250      1.00000
    147     -21.0942      1.00000
    148     -20.9952      1.00000
    149     -20.9337      1.00000
    150     -20.8377      1.00000
    151     -20.7215      1.00000
    152     -20.6608      1.00000
    153     -20.5071      1.00000
    154     -20.3646      1.00000
    155     -20.2846      1.00000
    156     -19.9735      1.00000
    157     -19.8718      1.00000
    158     -19.6277      1.00000
    159     -19.2124      1.00000
    160     -19.0301      1.00000
    161     -18.9032      1.00000
    162     -18.7826      1.00000
    163     -18.6483      1.00000
    164     -18.5023      1.00000
    165     -14.5988      1.00000
    166     -14.5366      1.00000
    167     -13.7045      1.00000
    168     -13.4340      1.00000
    169     -13.3284      1.00000
    170     -12.7116      1.00000
    171     -12.5227      1.00000
    172     -12.4210      1.00000
    173     -12.3707      1.00000
    174     -12.1250      1.00000
    175     -11.7614      1.00000
    176     -11.7023      1.00000
    177     -11.5830      1.00000
    178     -11.3598      1.00000
    179     -11.2596      1.00000
    180     -11.1602      1.00000
    181     -11.0995      1.00000
    182     -10.9798      1.00000
    183     -10.7564      1.00000
    184     -10.7292      1.00000
    185     -10.5904      1.00000
    186     -10.4750      1.00000
    187     -10.3360      1.00000
    188     -10.2104      1.00000
    189     -10.0915      1.00000
    190     -10.0684      1.00000
    191      -9.9390      1.00000
    192      -9.8823      1.00000
    193      -9.8232      1.00000
    194      -9.7706      1.00000
    195      -9.7405      1.00000
    196      -9.6920      1.00000
    197      -9.5970      1.00000
    198      -9.4629      1.00000
    199      -9.3998      1.00000
    200      -9.3347      1.00000
    201      -9.2331      1.00000
    202      -9.1417      1.00000
    203      -9.0241      1.00000
    204      -8.9215      1.00000
    205      -8.9065      1.00000
    206      -8.8354      1.00000
    207      -8.8196      1.00000
    208      -8.7540      1.00000
    209      -8.7159      1.00000
    210      -8.6205      1.00000
    211      -8.5754      1.00000
    212      -8.4988      1.00000
    213      -8.4668      1.00000
    214      -8.4356      1.00000
    215      -8.3500      1.00000
    216      -8.2871      1.00000
    217      -8.2476      1.00000
    218      -8.1436      1.00000
    219      -8.0331      1.00000
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    221      -7.9665      1.00000
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    223      -7.8445      1.00000
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    240      -6.8376      1.00000
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    250      -6.4621      1.00000
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    256      -6.2179      1.00000
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    260      -6.0649      1.00000
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    263      -5.9984      1.00000
    264      -5.9778      1.00000
    265      -5.9504      1.00000
    266      -5.9166      1.00000
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    478       8.3165      0.00000
    479       8.3493      0.00000
    480       8.3578      0.00000
    481       8.4087      0.00000
    482       8.4275      0.00000
    483       8.4506      0.00000
    484       8.4785      0.00000
    485       8.5141      0.00000
    486       8.5295      0.00000
    487       8.5768      0.00000
    488       8.6054      0.00000
    489       8.6088      0.00000
    490       8.6601      0.00000
    491       8.6946      0.00000
    492       8.7396      0.00000
    493       8.7784      0.00000
    494       8.8168      0.00000
    495       8.8558      0.00000
    496       8.8757      0.00000
    497       8.9028      0.00000
    498       8.9448      0.00000
    499       8.9536      0.00000
    500       9.0105      0.00000
    501       9.0327      0.00000
    502       9.0767      0.00000
    503       9.1519      0.00000
    504       9.1677      0.00000
    505       9.1777      0.00000
    506       9.1958      0.00000
    507       9.2097      0.00000
    508       9.2523      0.00000
    509       9.2665      0.00000
    510       9.3079      0.00000
    511       9.4070      0.00000
    512       9.4289      0.00000
    513       9.4605      0.00000
    514       9.4909      0.00000
    515       9.5141      0.00000
    516       9.5594      0.00000
    517       9.5758      0.00000
    518       9.5983      0.00000
    519       9.6424      0.00000
    520       9.7239      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.955  16.066 -16.308  -0.021   0.007   0.031  -0.018   0.008
 16.066   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.308  -6.572  15.437  -0.001   0.006   0.001  -0.001  -0.004
 -0.021   0.000  -0.001 -73.293   0.003  -0.034 -63.902   0.004
  0.007  -0.007   0.006   0.003 -73.251  -0.022   0.004 -63.864
  0.031   0.001   0.001  -0.034  -0.022 -73.277  -0.031  -0.022
 -0.018  -0.000  -0.001 -63.902   0.004  -0.031 -55.768   0.004
  0.008  -0.008  -0.004   0.004 -63.864  -0.022   0.004 -55.734
  0.026   0.003   0.005  -0.031  -0.022 -63.885  -0.028  -0.021
 -0.002   0.007  -0.011   8.574  -0.009  -0.000   5.009  -0.012
  0.037   0.016  -0.058  -0.009   8.573   0.013  -0.012   5.005
 -0.009  -0.017   0.041  -0.000   0.013   8.560   0.007   0.020
 -0.041  -0.003  -0.018   0.017   0.001  -0.019   0.017   0.002
  0.006   0.005   0.008   0.018  -0.014   0.001   0.014  -0.013
  0.021  -0.001  -0.007   0.009   0.019  -0.010   0.008   0.017
 -0.029  -0.009  -0.013   0.001   0.015   0.019   0.002   0.015
  0.011   0.005   0.005   0.011   0.001   0.016   0.008  -0.000
  0.009  -0.004   0.065  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.043  -0.021   0.007   0.008  -0.021   0.006
 -0.020   0.000   0.012  -0.005  -0.015   0.003  -0.004  -0.018
 -0.010  -0.001   0.082   0.008  -0.004  -0.030   0.006  -0.002
  0.007  -0.000  -0.038  -0.017  -0.005  -0.005  -0.013  -0.003
  0.014   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.013
 -0.025  -0.017   0.009   0.026   0.001  -0.013   0.026   0.003
  0.014   0.002   0.003  -0.002   0.016   0.007  -0.002   0.016
  0.037   0.032  -0.023  -0.013  -0.009   0.038  -0.013  -0.012
 -0.020  -0.015   0.010   0.017   0.006  -0.009   0.017   0.006
 -0.010  -0.002   0.025   0.005   0.001  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.005  -0.006  -0.005
  0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.003   0.003   0.008  -0.002   0.003
 -0.000  -0.000  -0.001   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.018  -0.006   0.003
 -0.007  -0.010  -0.004   0.011   0.013   0.004   0.014   0.015
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.005  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.021  -0.007  -0.007   0.022
  0.002   0.005   0.004   0.008  -0.004   0.015   0.008  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.920  16.052 -16.327  -0.031  -0.001   0.044  -0.028  -0.002
 16.052   3.749  -6.501   0.006  -0.004  -0.006   0.005  -0.002
-16.327  -6.501  15.833  -0.021  -0.027   0.039  -0.012  -0.014
 -0.031   0.006  -0.021 -73.276  -0.007  -0.011 -63.892  -0.002
 -0.001  -0.004  -0.027  -0.007 -73.232   0.002  -0.002 -63.854
  0.044  -0.006   0.039  -0.011   0.002 -73.276  -0.016  -0.005
 -0.028   0.005  -0.012 -63.892  -0.002  -0.016 -55.761   0.001
 -0.002  -0.002  -0.014  -0.002 -63.854  -0.005   0.001 -55.727
  0.040  -0.006   0.021  -0.016  -0.005 -63.887  -0.018  -0.010
 -0.027  -0.001   0.025   8.550  -0.040   0.054   4.997  -0.044
  0.002   0.005   0.034  -0.040   8.557   0.068  -0.044   5.000
  0.034  -0.003  -0.044   0.054   0.068   8.492   0.061   0.076
 -0.016  -0.029   0.032   0.023   0.010  -0.034   0.018   0.009
 -0.004   0.021  -0.021   0.015  -0.019   0.010   0.015  -0.016
  0.027  -0.009   0.009   0.011   0.026  -0.013   0.009   0.025
 -0.003  -0.036   0.037   0.010   0.021   0.006   0.009   0.017
  0.002   0.016  -0.015   0.005  -0.004   0.021   0.002  -0.004
 -0.036   0.013   0.075  -0.018  -0.005   0.021  -0.018  -0.004
  0.036  -0.010  -0.051  -0.012   0.017  -0.005  -0.009   0.016
 -0.034   0.006   0.020  -0.009  -0.018   0.010  -0.009  -0.014
 -0.055   0.017   0.090  -0.005  -0.019  -0.007  -0.004  -0.018
  0.024  -0.007  -0.041  -0.013   0.002  -0.018  -0.012   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.021   0.032   0.002
 -0.063  -0.027   0.013  -0.014  -0.025   0.003  -0.014  -0.024
  0.036   0.007  -0.001   0.013  -0.013  -0.019   0.012  -0.014
  0.108   0.050  -0.023   0.003   0.038  -0.019   0.002   0.036
 -0.047  -0.022   0.011   0.027  -0.002   0.036   0.027  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.022   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.003  -0.011  -0.006   0.019  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.021   0.000   0.002  -0.015
 -0.002  -0.001   0.000  -0.004   0.011  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.014   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.015
 -0.009   0.000  -0.004   0.035   0.041  -0.036   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.011  -0.002  -0.011  -0.015
 -0.006   0.000  -0.004   0.017   0.003  -0.033   0.020   0.006
  0.002   0.002   0.001  -0.002   0.027  -0.014  -0.004   0.035
  0.004  -0.001   0.002  -0.003  -0.019   0.032   0.001  -0.022
  0.001   0.001   0.000  -0.026  -0.001  -0.006  -0.032  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.102  -0.000   0.030  -0.170   0.045  -0.032   0.182  -0.049  -0.000  -0.006   0.003   0.177  -0.111   0.017   0.211
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.030   0.001   2.309   0.223  -0.330  -0.348  -0.239   0.353   0.011   0.006  -0.009   0.052  -0.047   0.020   0.056
 -0.000  -0.170   0.002   0.223   2.444  -0.437  -0.239  -0.492   0.468   0.006   0.015  -0.012   0.039  -0.012  -0.004   0.036
  0.001   0.045  -0.003  -0.330  -0.437   2.720   0.353   0.468  -0.788  -0.009  -0.012   0.022  -0.116   0.057  -0.044  -0.094
  0.001  -0.032  -0.001  -0.348  -0.239   0.353   0.395   0.255  -0.377  -0.010  -0.007   0.010  -0.057   0.051  -0.022  -0.061
  0.000   0.182  -0.002  -0.239  -0.492   0.468   0.255   0.547  -0.501  -0.007  -0.015   0.013  -0.043   0.013   0.004  -0.040
 -0.001  -0.049   0.002   0.353   0.468  -0.788  -0.377  -0.501   0.866   0.010   0.013  -0.022   0.126  -0.063   0.048   0.102
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.177  -0.000   0.052   0.039  -0.116  -0.057  -0.043   0.126   0.001   0.002  -0.004   1.964   0.021  -0.003  -0.036
 -0.000  -0.111   0.000  -0.047  -0.012   0.057   0.051   0.013  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.004   0.023
 -0.000   0.017  -0.000   0.020  -0.004  -0.044  -0.022   0.004   0.048   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.211  -0.001   0.056   0.036  -0.094  -0.061  -0.040   0.102   0.002   0.001  -0.002  -0.036   0.023  -0.007   1.955
 -0.000  -0.094   0.000  -0.091  -0.017   0.033   0.099   0.019  -0.036  -0.003  -0.001   0.001   0.015  -0.007   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.040   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.018   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.002   0.015   0.009   0.002  -0.017  -0.000  -0.000   0.000  -0.002  -0.001  -0.011   0.002
  0.001  -0.028  -0.000  -0.021  -0.029   0.042   0.023   0.032  -0.046  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.012   0.011  -0.024  -0.012  -0.012   0.026   0.000   0.000  -0.001  -0.001  -0.000   0.001  -0.002
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.006   0.003   0.005  -0.006  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.020  -0.025  -0.014  -0.017   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.000  -0.000   0.000  -0.006  -0.000  -0.001   0.004  -0.000   0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000   0.000   0.000  -0.000   0.012   0.001  -0.000  -0.007  -0.000   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.019   0.006   0.010  -0.015  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.006   0.000  -0.004   0.002  -0.000   0.002  -0.000  -0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
  0.000   0.000   0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 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   0.616  -0.001  -0.169  -0.385   0.381   0.184   0.419  -0.415  -0.005  -0.012   0.012  -0.107   0.066  -0.032  -0.111
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.106   0.119   0.002   0.003  -0.003   0.070  -0.064   0.020   0.024
 -0.000  -0.385   0.001   0.096   0.224  -0.214  -0.106  -0.244   0.236   0.003   0.007  -0.006   0.040  -0.042  -0.041   0.080
  0.000   0.381  -0.001  -0.107  -0.214   0.241   0.119   0.236  -0.265  -0.003  -0.006   0.007  -0.073   0.030  -0.046  -0.099
  0.000   0.184  -0.000  -0.067  -0.106   0.119   0.074   0.117  -0.133  -0.002  -0.003   0.004  -0.076   0.070  -0.022  -0.026
  0.000   0.419  -0.001  -0.106  -0.244   0.236   0.117   0.266  -0.260  -0.003  -0.008   0.008  -0.043   0.045   0.045  -0.087
 -0.000  -0.415   0.001   0.119   0.236  -0.265  -0.133  -0.260   0.292   0.004   0.008  -0.008   0.079  -0.032   0.050   0.107
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.006   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.107   0.001   0.070   0.040  -0.073  -0.076  -0.043   0.079   0.003   0.001  -0.003   0.010  -0.008   0.002   0.016
  0.000   0.066  -0.000  -0.064  -0.042   0.030   0.070   0.045  -0.032  -0.002  -0.002   0.001  -0.008   0.000  -0.002  -0.010
 -0.000  -0.032   0.000   0.020  -0.041  -0.046  -0.022   0.045   0.050   0.001  -0.002  -0.002   0.002  -0.002  -0.007   0.004
 -0.000  -0.111   0.001   0.024   0.080  -0.099  -0.026  -0.087   0.107   0.001   0.003  -0.004   0.016  -0.010   0.004   0.012
  0.000   0.046  -0.000   0.004  -0.016   0.065  -0.004   0.018  -0.071   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.005
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.001  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.005  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.002
 -0.000   0.005  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.002  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.003  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.006
  0.000   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2854: real time      0.2861
    STRESS:  cpu time      2.6716: real time      2.6786
    FORCOR:  cpu time      0.4673: real time      0.4684
    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   991.80448   991.80448   991.80448
  Ewald    3007.97125  -544.40195 -5413.13711  -401.24529   251.52547 -2196.90107
  Hartree 25670.87384 22656.88174 18314.52492  -406.82588   221.97251 -2073.08499
  E(xc)   -4580.09774 -4580.17710 -4578.91711    -0.03690     0.20398    -0.29751
  Local  -44057.41091-37499.87449-28287.73452   805.76329  -472.29356  4267.60219
  n-local   442.34727   428.65445   415.95523     1.05274    -2.30867     3.48055
  augment  3755.55685  3756.53047  3758.94004     0.79357    -0.47434     0.38628
  Kinetic 14769.06110 14790.47975 14798.60491     0.53769     1.43986    -1.08356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10613    -0.10264     0.04084     0.03922     0.06525     0.10188
  in kB       0.07368    -0.07125     0.02835     0.02723     0.04530     0.07072
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2307.95
      direct lattice vectors                 reciprocal lattice vectors
    13.848864805  0.148125535  0.066694482     0.071761693  0.041738245 -0.000007262
    -6.793532239 11.680282554 -0.120757320    -0.000913493  0.085090312  0.000701639
     0.069014983 -0.116192011 14.180876196    -0.000345283  0.000528287  0.070523513

  length of vectors
    13.849817533 13.512796274 14.181520135     0.083016997  0.085098108  0.070526337


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.255E+03 -.220E+03 -.323E+02   -.258E+03 0.220E+03 0.404E+02   0.324E+01 0.653E-01 -.797E+01
   0.203E+03 -.681E+02 0.317E+03   -.202E+03 0.723E+02 -.310E+03   -.140E+01 -.412E+01 -.659E+01
   -.656E+02 -.276E+03 -.203E+03   0.681E+02 0.285E+03 0.210E+03   -.250E+01 -.874E+01 -.708E+01
   -.153E+03 -.195E+03 0.146E+03   0.153E+03 0.197E+03 -.145E+03   0.420E+00 -.205E+01 -.106E+01
   0.299E+03 0.186E+03 -.287E+03   -.298E+03 -.189E+03 0.285E+03   -.867E+00 0.239E+01 0.132E+01
   -.319E+02 -.293E+03 -.227E+03   0.297E+02 0.293E+03 0.228E+03   0.220E+01 0.144E+00 -.281E+00
   0.356E+03 0.607E+02 -.198E+03   -.346E+03 -.700E+02 0.196E+03   -.956E+01 0.941E+01 0.276E+01
   -.138E+03 0.565E+03 0.374E+03   0.128E+03 -.563E+03 -.365E+03   0.104E+02 -.138E+01 -.857E+01
   -.295E+02 0.343E+03 0.281E+03   0.303E+02 -.343E+03 -.279E+03   -.767E+00 -.408E+00 -.179E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.505E-01 0.743E+01 0.169E+01
   0.246E+02 0.284E+03 0.296E+03   -.153E+02 -.288E+03 -.292E+03   -.935E+01 0.382E+01 -.479E+01
   -.261E+03 0.210E+02 -.280E+03   0.260E+03 -.248E+02 0.273E+03   0.476E+00 0.382E+01 0.694E+01
   0.113E+02 -.271E+03 -.150E+03   -.155E+02 0.267E+03 0.154E+03   0.419E+01 0.403E+01 -.316E+01
   -.734E+02 0.226E+03 0.186E+03   0.687E+02 -.224E+03 -.186E+03   0.475E+01 -.116E+01 -.153E+00
   -.491E+03 -.264E+03 0.225E+03   0.492E+03 0.261E+03 -.228E+03   -.740E+00 0.241E+01 0.354E+01
   0.146E+03 0.459E+03 0.296E+03   -.144E+03 -.464E+03 -.297E+03   -.214E+01 0.469E+01 0.785E+00
   -.239E+03 0.910E+02 -.148E+03   0.237E+03 -.919E+02 0.153E+03   0.187E+01 0.909E+00 -.456E+01
   -.344E+03 0.244E+03 -.327E+03   0.344E+03 -.244E+03 0.321E+03   0.193E+00 0.495E+00 0.552E+01
   0.281E+03 -.654E+02 0.218E+03   -.282E+03 0.686E+02 -.207E+03   0.973E+00 -.320E+01 -.108E+02
   0.339E+03 -.243E+03 0.130E+03   -.339E+03 0.248E+03 -.136E+03   -.202E+00 -.519E+01 0.653E+01
   -.401E+02 -.301E+03 -.162E+03   0.283E+02 0.301E+03 0.165E+03   0.119E+02 0.166E+00 -.328E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.140E+03   0.228E+01 -.801E+01 -.348E+01
   -.273E+02 -.361E+03 -.375E+03   0.319E+02 0.360E+03 0.371E+03   -.461E+01 0.101E+00 0.389E+01
   0.106E+03 0.379E+02 -.531E+02   -.106E+03 -.324E+02 0.526E+02   0.564E+00 -.579E+01 0.458E+00
   0.125E+03 0.113E+03 -.153E+03   -.122E+03 -.118E+03 0.151E+03   -.236E+01 0.502E+01 0.224E+01
   -.430E+02 -.168E+03 -.133E+03   0.471E+02 0.169E+03 0.130E+03   -.425E+01 -.130E+01 0.390E+01
   0.801E+02 -.994E+02 0.990E+02   -.804E+02 0.995E+02 -.963E+02   0.401E+00 -.579E-01 -.287E+01
   0.186E+03 -.833E+02 0.120E+03   -.186E+03 0.837E+02 -.126E+03   -.144E+00 -.396E+00 0.564E+01
   -.722E+02 0.769E+02 -.949E+02   0.739E+02 -.751E+02 0.100E+03   -.176E+01 -.193E+01 -.573E+01
   -.156E+03 0.903E+02 -.149E+03   0.155E+03 -.898E+02 0.148E+03   0.236E+00 -.507E+00 0.979E+00
   -.586E+02 0.957E+02 -.110E+03   0.586E+02 -.968E+02 0.108E+03   -.651E-01 0.107E+01 0.185E+01
   0.744E+02 0.134E+03 0.519E+02   -.780E+02 -.135E+03 -.497E+02   0.377E+01 0.871E+00 -.232E+01
   -.949E+02 -.472E+02 0.792E+02   0.917E+02 0.514E+02 -.777E+02   0.335E+01 -.435E+01 -.163E+01
   -.132E+03 -.466E+02 0.970E+02   0.137E+03 0.441E+02 -.961E+02   -.543E+01 0.260E+01 -.992E+00
   -.160E+03 -.155E+03 0.825E+02   0.161E+03 0.157E+03 -.835E+02   -.103E+01 -.212E+01 0.980E+00
   0.680E+02 -.660E+02 0.123E+03   -.674E+02 0.603E+02 -.128E+03   -.531E+00 0.599E+01 0.519E+01
   0.942E+02 0.753E+02 -.395E+02   -.920E+02 -.764E+02 0.434E+02   -.221E+01 0.110E+01 -.405E+01
   -.114E+03 0.221E+03 -.163E+03   0.148E+03 -.223E+03 0.169E+03   -.348E+02 0.276E+01 -.580E+01
   -.207E+03 0.222E+03 -.100E+03   0.224E+03 -.239E+03 0.976E+02   -.170E+02 0.170E+02 0.291E+01
   0.631E+02 -.133E+03 -.256E+03   -.444E+02 0.143E+03 0.279E+03   -.187E+02 -.100E+02 -.233E+02
   -.109E+03 -.157E+03 0.318E+03   0.130E+03 0.152E+03 -.341E+03   -.210E+02 0.552E+01 0.233E+02
   0.228E+03 0.592E+02 0.292E+03   -.233E+03 -.468E+02 -.319E+03   0.471E+01 -.124E+02 0.272E+02
   0.333E+02 -.464E+02 -.388E+03   -.936E+01 0.573E+02 0.409E+03   -.240E+02 -.109E+02 -.215E+02
   -.992E+02 -.110E+03 0.266E+03   0.129E+03 0.913E+02 -.273E+03   -.300E+02 0.186E+02 0.754E+01
   -.886E+02 -.237E+03 -.218E+03   0.101E+03 0.254E+03 0.223E+03   -.126E+02 -.175E+02 -.486E+01
   0.179E+03 -.216E+03 0.133E+03   -.196E+03 0.233E+03 -.130E+03   0.176E+02 -.166E+02 -.241E+01
   -.110E+03 -.472E+02 0.339E+03   0.105E+03 0.614E+02 -.345E+03   0.526E+01 -.142E+02 0.674E+01
   -.128E+03 -.104E+03 -.342E+03   0.129E+03 0.924E+02 0.362E+03   -.122E+01 0.121E+02 -.209E+02
   0.799E+02 -.671E+02 0.384E+03   -.595E+02 0.529E+02 -.405E+03   -.205E+02 0.143E+02 0.218E+02
   0.800E+02 0.110E+03 -.302E+03   -.102E+03 -.941E+02 0.325E+03   0.218E+02 -.157E+02 -.232E+02
   -.263E+02 0.143E+03 0.261E+03   0.124E+00 -.155E+03 -.278E+03   0.263E+02 0.127E+02 0.174E+02
   0.216E+02 0.118E+03 -.418E+03   -.422E+02 -.110E+03 0.443E+03   0.207E+02 -.764E+01 -.248E+02
   -.194E+03 0.141E+03 0.286E+03   0.190E+03 -.155E+03 -.305E+03   0.449E+01 0.141E+02 0.191E+02
   0.111E+03 0.139E+03 -.309E+03   -.131E+03 -.128E+03 0.329E+03   0.203E+02 -.101E+02 -.203E+02
   -.587E+02 -.376E+01 0.358E+03   0.406E+02 -.119E+02 -.381E+03   0.181E+02 0.157E+02 0.227E+02
   -.578E+02 -.244E+03 0.135E+01   0.473E+02 0.253E+03 0.264E+01   0.105E+02 -.868E+01 -.399E+01
   -.705E+02 -.194E+03 -.121E+03   0.676E+02 0.199E+03 0.131E+03   0.290E+01 -.548E+01 -.980E+01
   0.371E+03 -.501E+02 0.228E+03   -.399E+03 0.364E+02 -.238E+03   0.282E+02 0.138E+02 0.957E+01
   -.160E+03 0.372E+03 -.307E+02   0.186E+03 -.389E+03 0.427E+02   -.258E+02 0.172E+02 -.120E+02
   -.366E+03 -.290E+03 -.499E+02   0.378E+03 0.316E+03 0.646E+02   -.122E+02 -.262E+02 -.147E+02
   0.377E+03 0.430E+02 0.473E+02   -.405E+03 -.653E+02 -.417E+02   0.277E+02 0.223E+02 -.560E+01
   -.195E+03 0.246E+03 0.159E+03   0.232E+03 -.251E+03 -.164E+03   -.378E+02 0.540E+01 0.507E+01
   0.446E+03 -.367E+02 -.182E+03   -.467E+03 0.356E+02 0.196E+03   0.211E+02 0.106E+01 -.138E+02
   -.128E+02 0.432E+03 -.105E+03   0.316E+02 -.450E+03 0.127E+03   -.188E+02 0.186E+02 -.228E+02
   0.822E+02 -.395E+03 0.101E+02   -.106E+03 0.411E+03 -.258E+02   0.235E+02 -.157E+02 0.157E+02
   -.377E+03 0.782E+02 0.187E+02   0.403E+03 -.650E+02 -.324E+02   -.259E+02 -.132E+02 0.137E+02
   0.213E+03 -.347E+03 -.222E+02   -.245E+03 0.361E+03 0.152E+02   0.324E+02 -.145E+02 0.700E+01
   0.494E+02 -.332E+03 0.122E+03   -.736E+02 0.345E+03 -.145E+03   0.243E+02 -.132E+02 0.231E+02
   -.309E+03 -.148E+03 -.228E+03   0.326E+03 0.181E+03 0.234E+03   -.172E+02 -.334E+02 -.627E+01
   -.377E+03 0.542E+02 -.554E+02   0.405E+03 -.363E+02 0.445E+02   -.277E+02 -.180E+02 0.110E+02
   0.337E+03 0.315E+03 -.140E+03   -.341E+03 -.347E+03 0.138E+03   0.348E+01 0.320E+02 0.238E+01
   0.586E+02 0.205E+03 0.132E+03   -.572E+02 -.211E+03 -.141E+03   -.145E+01 0.513E+01 0.874E+01
   0.239E+02 0.208E+03 0.197E+03   -.440E+02 -.199E+03 -.196E+03   0.201E+02 -.899E+01 -.377E+00
   -.100E+03 -.233E+03 -.387E+03   0.111E+03 0.242E+03 0.407E+03   -.103E+02 -.819E+01 -.202E+02
   -.742E+02 -.320E+03 -.381E+03   0.768E+02 0.335E+03 0.401E+03   -.256E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.296E+03   -.205E+03 -.132E+03 0.321E+03   0.270E+02 -.167E+02 -.241E+02
   -.971E+01 0.192E+03 0.297E+03   -.148E+02 -.200E+03 -.321E+03   0.246E+02 0.829E+01 0.242E+02
   -.267E+02 -.220E+03 0.377E+03   0.329E+02 0.219E+03 -.408E+03   -.625E+01 0.182E+01 0.309E+02
   0.698E+02 0.246E+03 -.462E+03   -.749E+02 -.243E+03 0.493E+03   0.514E+01 -.235E+01 -.308E+02
   0.574E+02 0.322E+03 0.394E+03   -.603E+02 -.336E+03 -.412E+03   0.286E+01 0.136E+02 0.176E+02
   0.281E+03 0.108E+02 -.270E+03   -.289E+03 -.356E+02 0.293E+03   0.789E+01 0.249E+02 -.228E+02
   -.138E+03 -.124E+03 0.343E+03   0.157E+03 0.100E+03 -.364E+03   -.193E+02 0.237E+02 0.212E+02
   -.289E+03 -.257E+03 0.374E+03   0.312E+03 0.249E+03 -.401E+03   -.233E+02 0.797E+01 0.271E+02
   0.817E+01 -.205E+03 -.418E+03   0.162E+02 0.208E+03 0.444E+03   -.244E+02 -.327E+01 -.265E+02
   0.108E+03 0.399E+03 0.497E+03   -.118E+03 -.412E+03 -.520E+03   0.955E+01 0.129E+02 0.231E+02
   0.216E+03 -.482E+02 0.278E+03   -.213E+03 0.726E+02 -.293E+03   -.291E+01 -.245E+02 0.145E+02
   -.172E+03 0.443E+02 -.330E+03   0.170E+03 -.665E+02 0.354E+03   0.201E+01 0.222E+02 -.243E+02
   0.318E+03 -.102E+03 0.308E+03   -.314E+03 0.127E+03 -.321E+03   -.386E+01 -.261E+02 0.136E+02
   0.178E+03 0.933E+02 0.353E+03   -.174E+03 -.826E+02 -.373E+03   -.345E+01 -.108E+02 0.192E+02
   -.169E+03 0.152E+02 -.313E+03   0.159E+03 -.393E+02 0.327E+03   0.940E+01 0.242E+02 -.140E+02
   -.300E+03 0.935E+02 -.339E+03   0.299E+03 -.118E+03 0.352E+03   0.118E+01 0.248E+02 -.128E+02
   0.178E+03 -.379E+03 0.150E+02   -.188E+03 0.399E+03 -.113E+02   0.967E+01 -.198E+02 -.370E+01
   0.163E+03 -.442E+03 0.513E+02   -.168E+03 0.465E+03 -.546E+02   0.515E+01 -.223E+02 0.333E+01
   0.771E+02 0.213E+03 -.456E+02   -.754E+02 -.221E+03 0.229E+02   -.173E+01 0.769E+01 0.228E+02
   -.125E+03 0.816E+01 -.205E+03   0.119E+03 -.107E+02 0.201E+03   0.556E+01 0.250E+01 0.413E+01
   0.195E+03 0.308E+03 -.123E+03   -.200E+03 -.308E+03 0.976E+02   0.517E+01 0.475E+00 0.254E+02
   0.350E+03 0.338E+03 0.980E+02   -.369E+03 -.352E+03 -.108E+03   0.186E+02 0.146E+02 0.105E+02
   -.329E+03 -.703E+02 -.300E+02   0.351E+03 0.825E+02 0.712E+01   -.219E+02 -.123E+02 0.229E+02
   -.441E+03 -.682E+02 -.888E+02   0.457E+03 0.789E+02 0.663E+02   -.162E+02 -.107E+02 0.226E+02
   0.127E+03 -.369E+03 -.956E+02   -.134E+03 0.386E+03 0.697E+02   0.674E+01 -.170E+02 0.260E+02
   0.303E+03 0.681E+02 0.450E+02   -.319E+03 -.813E+02 -.196E+02   0.155E+02 0.132E+02 -.255E+02
   -.896E+02 0.234E+03 0.271E+02   0.955E+02 -.240E+03 -.176E+01   -.595E+01 0.627E+01 -.254E+02
   0.430E+03 0.423E+02 0.137E+03   -.450E+03 -.489E+02 -.132E+03   0.194E+02 0.660E+01 -.576E+01
   0.317E+03 -.168E+02 0.635E+02   -.349E+03 0.192E+02 -.671E+02   0.320E+02 -.239E+01 0.366E+01
   -.263E+03 0.474E+03 -.795E+02   0.274E+03 -.499E+03 0.882E+02   -.110E+02 0.251E+02 -.874E+01
   -.236E+03 0.522E+03 -.850E+02   0.245E+03 -.543E+03 0.924E+02   -.862E+01 0.212E+02 -.743E+01
   -.185E+03 -.202E+03 0.761E+02   0.198E+03 0.206E+03 -.519E+02   -.125E+02 -.384E+01 -.243E+02
   -.176E+03 -.264E+03 0.783E+02   0.181E+03 0.280E+03 -.553E+02   -.513E+01 -.157E+02 -.231E+02
   -.136E+03 -.308E+03 0.908E+01   0.134E+03 0.306E+03 0.109E+02   0.246E+01 0.248E+01 -.201E+02
 -----------------------------------------------------------------------------------------------
   -.184E+02 -.154E+02 0.254E+02   -.151E-11 0.205E-11 0.403E-12   0.185E+02 0.157E+02 -.251E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01453      3.92252      4.10712         0.039985     -0.089561      0.184214
     -1.27835      2.56521     12.49800        -0.002528     -0.010719     -0.003505
     12.26619      2.86599      1.46443        -0.001724     -0.010510      0.001874
      3.13488      7.72065      7.85258        -0.002100     -0.000209     -0.006828
      4.06174      3.90035      6.25646         0.003800      0.003906     -0.000652
     -1.22567     10.38173     10.95889        -0.005823     -0.004625      0.001180
      5.19865      9.18089      1.39771        -0.009944      0.050481      0.019399
      8.36080      1.45313      3.06953         0.005258      0.030140     -0.009855
      8.67330      8.89685     12.79502        -0.004393     -0.008008      0.000601
     -3.70133     11.37873     12.80973         0.000348      0.001205      0.001731
      5.60205      8.83290     12.56141        -0.007057      0.005983      0.003640
      8.37115      9.21629      1.50956        -0.012646      0.005050     -0.017353
      1.51604      2.74456      1.63959        -0.001193     -0.008570     -0.006268
     -1.36650      5.14225      7.69117         0.005086     -0.000512     -0.002217
      9.88029      4.18647      3.21929         0.009036     -0.008106     -0.011748
      5.36841      1.31775      3.08055         0.003492      0.002623      0.004116
      1.74868      5.07400     11.00237         0.003196      0.002772     -0.006081
      8.64419      1.18375      6.14238        -0.005651      0.009436      0.006907
     -1.37517     10.49966      7.89562         0.002135      0.003659     -0.007440
      5.36017      6.78521      3.26477         0.004060      0.011313     -0.005977
      1.78603     10.48906     10.94393         0.004082     -0.003363     -0.005709
     -2.71529      7.76233     10.84993        -0.001012     -0.003247      0.001776
      8.57483      6.49341      6.44340         0.006329     -0.002412      0.004326
     -1.33330      5.06187     10.91856        -0.010358      0.007826      0.011055
      5.57291      1.33858      6.31454        -0.008904     -0.023144      0.032785
      5.51520      6.61170      6.47080        -0.032501      0.006114     -0.027844
     -2.91768      7.73885      7.71058         0.012515      0.014065     -0.000473
      3.79948      4.02200      3.15625         0.023538      0.031225      0.003228
      3.21352      7.76627     11.01519         0.032309     -0.005927     -0.004120
     10.19395      3.93150      6.34550        -0.000959     -0.018608      0.005477
      3.00760      0.05949      1.80022        -0.021275     -0.040807     -0.012065
      1.73243      5.05747      7.74830         0.011235      0.006102     -0.006918
      1.74569     10.33714      7.72417        -0.010507     -0.000410     -0.039963
      1.80202      2.49887     12.62314        -0.000464     -0.007891     -0.030046
      8.39305      6.75093      3.23149        -0.003468      0.024477     -0.018661
     11.02519      0.02612     12.48436         0.067586     -0.028376      0.012387
     10.73377      0.29239      1.31356         0.020332     -0.024777     -0.006833
     11.96486      1.18680      1.45508         0.014545      0.005188     -0.004137
     -1.31078      8.75866     10.79435         0.002327     -0.006446     -0.003176
      0.08567      5.25895     11.45203         0.013566     -0.008036     -0.000725
     -1.89601      6.70258      7.16617        -0.003078     -0.013572     -0.008395
      2.28285      6.44797      7.27716        -0.000585     -0.001671     -0.002923
      7.01717      1.52391      6.74461         0.004703     -0.008856     -0.001367
      5.20235     10.58286     12.25455        -0.035644      0.027075     -0.005707
      6.69444      9.68039      1.56463         0.006204      0.032670     -0.000598
     -5.08038     10.37112     12.86975         0.006906     -0.000152      0.010607
      8.52340      3.07387      3.12979        -0.031100      0.035926      0.012147
      4.87703      5.21669      6.75538        -0.007388      0.001726      0.003663
      4.70465      2.91501      2.65224         0.011894     -0.015181      0.002519
      2.35554      8.90868     11.49634        -0.001963      0.016240      0.004220
      0.29358     10.10499      7.38349        -0.003743      0.002086     -0.003673
      9.20844      4.94532      6.94998         0.014456      0.012358      0.007299
      0.28566      2.28272     12.20719         0.000681     -0.003759     -0.024249
      2.06348      1.20994      2.19974        -0.006079      0.017385      0.008787
      6.97440      6.39760      2.73462        -0.016775     -0.020250      0.006365
     11.10195      3.56149      2.22998        -0.024872     -0.003175      0.003451
     -2.32728     10.91872     11.96384         0.003154     -0.014727     -0.000735
     -1.83528      3.66862     11.44888        -0.001938     -0.002929      0.000589
     11.53717      4.01698      7.07934         0.009338     -0.001885      0.002279
      4.67253      7.58708      7.35708         0.003131     -0.003732      0.005419
      4.93051      0.12493      6.93216        -0.004122      0.007075      0.004374
      4.67049      7.95011     11.31997        -0.012432     -0.009191      0.001124
      4.70756      8.17543      2.53911         0.018627      0.006478      0.012503
      4.22634      0.08511      2.72791         0.015448      0.007742      0.002350
     -4.23321      7.60939      6.93179        -0.012362     -0.002935     -0.006857
      2.32669      3.65584     11.77766        -0.003563      0.002958     -0.000518
      2.41795      3.94870      2.54923        -0.008859     -0.004992     -0.031286
      3.02800     11.63852     11.47518        -0.048303      0.001092     -0.032422
      8.75004      8.17063      2.89064        -0.031064     -0.017580      0.000822
      2.37596     11.48575      6.97248        -0.003383      0.005575     -0.008705
      2.63599      3.99329      7.08719         0.004234      0.001057     -0.007963
     -4.07663      8.20948     11.70619         0.008688      0.005753     -0.003303
      9.51325      0.88916      1.96809        -0.025844      0.045317      0.003396
     -0.14281      2.93070      1.98103         0.006062      0.001406      0.010762
      0.24618     10.81745     11.49051         0.007552     -0.008881      0.012295
     -2.26199      6.11625     11.41768         0.002385     -0.007191     -0.001584
      0.33625      4.91061      7.22093        -0.005348     -0.001409     -0.006032
      2.51984      9.05019      7.20971         0.002302     -0.001837      0.004013
      4.76982      2.59175      6.85777        -0.008373     -0.002069     -0.012261
      7.20679      8.51241     12.23040         0.005190      0.007483     -0.009953
      4.21206     10.58073      1.68464        -0.024143      0.031161      0.000223
      2.53831      1.26021     12.25566         0.004083     -0.010265     -0.013385
      9.38091      5.74817      2.64344         0.010927      0.001285     -0.000126
      6.90588      6.64925      7.02738         0.026714     -0.001648      0.013326
      6.94525      1.07015      2.46326        -0.006551      0.010520     -0.008868
     -2.36027      9.12970      7.46394         0.003301     -0.007870      0.005158
      2.69233      6.43113     11.50991        -0.013355     -0.012274      0.001753
      4.36324      5.39645      2.92673         0.000866     -0.018761      0.003734
     11.74606      1.35614     12.19253         0.002063      0.010684     -0.008861
     -4.49874     10.43433      1.88450         0.027229      0.028798     -0.016280
      9.66625      2.52176      6.54812        -0.006091      0.002247      0.018993
     -1.58162      2.99294     13.99105         0.020886     -0.010514     -0.005669
     -1.42288     11.04192      9.48447         0.014687     -0.005492      0.007279
     -1.29713      4.93445      9.40805        -0.003396     -0.003717     -0.014078
      3.07013      7.69910      9.44035        -0.006570      0.000889      0.008411
      5.41136      1.34404      4.82381        -0.004577     -0.013470     -0.035917
      4.87560      8.58765     14.10393         0.007636      0.013611      0.010957
      3.49556      0.29123      0.37968         0.000220      0.020703     -0.010642
     10.43624      4.25724      4.87699        -0.005812     -0.014458     -0.015950
      5.32911      7.00723      5.03903         0.009072     -0.010213      0.017642
     -3.18425      7.43033      9.16698         0.002473     -0.011548      0.009180
      1.86370      4.94548      9.24487         0.001949      0.000942      0.013260
      3.58932      3.84188      4.72364        -0.011545      0.003273     -0.014379
     10.41988      0.14236     13.95687        -0.004229      0.014492     -0.003012
      8.81143      8.38117      0.09103        -0.012062     -0.009041     -0.007625
      8.70797      0.78896      4.47692         0.005533      0.022681     -0.012012
      2.02691     10.44286      9.20285        -0.001747      0.003016      0.031416
      1.83766      2.87430     14.09278        -0.016368     -0.018885      0.004216
      8.39699      6.59433      4.75213         0.002415     -0.014873      0.014700
 -----------------------------------------------------------------------------------
    total drift:                                0.125603      0.387713      0.305774


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.76994646 eV

  energy  without entropy=    -1005.76994646  energy(sigma->0) =    -1005.76994646
 
 d Force = 0.1406893E-01[-0.117E-03, 0.283E-01]  d Energy = 0.1642979E-01-0.236E-02
 d Force = 0.1096628E+02[ 0.109E+02, 0.111E+02]  d Ewald  = 0.9559363E+01 0.141E+01


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


    POTLOK:  cpu time      2.3388: real time      2.3450


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


 stress matrix after NEB project (eV)
      0.10613      0.03779      0.10188
      0.03922     -0.10264      0.06447
      0.10095      0.06525      0.04084
  FORCES: max atom, RMS     0.208698    0.031257
  FORCE total and by dimension    0.326328    0.184214
  Stress total and by dimension    0.235410    0.106135


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46689.52 KBytes
  max/ min on nodes  :       1763.47       1017.68

    ORTHCH:  cpu time      0.1684: real time      0.1688
    POTLOK:  cpu time      2.2716: real time      2.2773
    EDDIAG:  cpu time      0.4950: real time      0.4964
     LOOP+:  cpu time    233.5309: real time    234.1633


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.8678: real time      2.8752
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8752: real time      2.8826

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) : 0.1577456E-01  (-0.5756804E+00)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2076876 magnetization       0.0147909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66660.03059001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16047015
  PAW double counting   =     84670.76528120   -92104.25998698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.56010288
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75416689 eV

  energy without entropy =    -1005.75416689  energy(sigma->0) =    -1005.75416689


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




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


    TRIAL :  cpu time      2.9445: real time      2.9522
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9457: real time      2.9536

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.1494375E-01  (-0.1494375E-01)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2076876 magnetization       0.0147909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66660.03059001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16047015
  PAW double counting   =     84670.76528120   -92104.25998698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.57504663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76911065 eV

  energy without entropy =    -1005.76911065  energy(sigma->0) =    -1005.76911065


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




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


    TRIAL :  cpu time      3.3434: real time      3.3523
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3447: real time      3.3537

 eigenvalue-minimisations  :  4020
 total energy-change (2. order) :-0.8959421E-03  (-0.8959424E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2076876 magnetization       0.0147909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66660.03059001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16047015
  PAW double counting   =     84670.76528120   -92104.25998698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.57594258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77000659 eV

  energy without entropy =    -1005.77000659  energy(sigma->0) =    -1005.77000659


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




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


    TRIAL :  cpu time      2.8398: real time      2.8473
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8407: real time      2.8487

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) :-0.1044466E-03  (-0.1044471E-03)
 number of electron     771.0000102 magnetization       1.0000000
 augmentation part      164.2076876 magnetization       0.0147909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66660.03059001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16047015
  PAW double counting   =     84670.76528120   -92104.25998698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.57604702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77011104 eV

  energy without entropy =    -1005.77011104  energy(sigma->0) =    -1005.77011104


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1825: real time      2.1882
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      2.3217: real time      2.3280

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.6127084E-05  (-0.6125934E-05)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2287463 magnetization       0.0175581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66660.03059001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4545.16047015
  PAW double counting   =     84670.76528120   -92104.25998698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21750.57605315
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77011716 eV

  energy without entropy =    -1005.77011716  energy(sigma->0) =    -1005.77011716


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




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.7791: real time      1.7837
    TRIAL :  cpu time      1.8104: real time      1.8155
    CORREC:  cpu time      3.1470: real time      3.1553
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3421: real time      7.3619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1615570E-02  (-0.9670733E-03)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2360626 magnetization       0.0176919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66640.42547330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.01500546
  PAW double counting   =     84702.03865406   -92136.94398589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21767.62346354
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76850159 eV

  energy without entropy =    -1005.76850159  energy(sigma->0) =    -1005.76850159


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




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4676: real time      0.4690
    SETDIJ:  cpu time      1.7815: real time      1.7861
    TRIAL :  cpu time      1.9002: real time      1.9052
    CORREC:  cpu time      3.1575: real time      3.1661
    CHARGE:  cpu time      0.1380: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4457: real time      7.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9558018E-03  (-0.2277508E-02)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2346552 magnetization       0.0177413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66642.19073230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.09324821
  PAW double counting   =     84703.01842691   -92138.60867383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21765.25248801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76945739 eV

  energy without entropy =    -1005.76945739  energy(sigma->0) =    -1005.76945739


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




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.7701: real time      1.7746
    TRIAL :  cpu time      1.8262: real time      1.8310
    CORREC:  cpu time      3.1770: real time      3.1855
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.3643: real time      7.3839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429029E-02  (-0.6882224E-03)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2419014 magnetization       0.0173334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66650.81955366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66864842
  PAW double counting   =     84686.38943157   -92120.63423585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.54593854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77088642 eV

  energy without entropy =    -1005.77088642  energy(sigma->0) =    -1005.77088642


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




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.7772: real time      1.7816
    TRIAL :  cpu time      1.8990: real time      1.9043
    CORREC:  cpu time      3.1746: real time      3.1830
    CHARGE:  cpu time      0.1378: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.4390: real time      7.4593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6986787E-03  (-0.2775185E-03)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2505564 magnetization       0.0170469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66650.35815459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64220825
  PAW double counting   =     84686.60492647   -92121.10936941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.72195745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77158510 eV

  energy without entropy =    -1005.77158510  energy(sigma->0) =    -1005.77158510


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




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4531
    SETDIJ:  cpu time      1.7798: real time      1.7843
    TRIAL :  cpu time      1.8394: real time      1.8445
    CORREC:  cpu time      3.1128: real time      3.1210
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.3497: real time      7.3695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2750611E-03  (-0.1656868E-03)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2556247 magnetization       0.0170459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.99268761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61618920
  PAW double counting   =     84687.29126850   -92122.18102689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.67636500
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77186016 eV

  energy without entropy =    -1005.77186016  energy(sigma->0) =    -1005.77186016


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4740: real time      0.4751
    SETDIJ:  cpu time      1.7876: real time      1.7922
    TRIAL :  cpu time      1.8479: real time      1.8531
    CORREC:  cpu time      3.1595: real time      3.1679
    CHARGE:  cpu time      0.1377: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time      7.4074: real time      7.4275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1400397E-03  (-0.7455284E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2548210 magnetization       0.0171456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.46300129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58094175
  PAW double counting   =     84688.21585388   -92123.33071189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.94584428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77200020 eV

  energy without entropy =    -1005.77200020  energy(sigma->0) =    -1005.77200020


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4568
    SETDIJ:  cpu time      1.7807: real time      1.7853
    TRIAL :  cpu time      1.8852: real time      1.8904
    CORREC:  cpu time      3.2055: real time      3.2139
    CHARGE:  cpu time      0.1384: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.4662: real time      7.4862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3585324E-04  (-0.4391209E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2511264 magnetization       0.0172395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.23231833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56481146
  PAW double counting   =     84688.85212496   -92123.96054934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.16686642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77203606 eV

  energy without entropy =    -1005.77203606  energy(sigma->0) =    -1005.77203606


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.7684: real time      1.7730
    TRIAL :  cpu time      1.8744: real time      1.8796
    CORREC:  cpu time      3.1822: real time      3.1906
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4127: real time      7.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6860195E-05  (-0.3009573E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2484270 magnetization       0.0171842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.13864077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55709398
  PAW double counting   =     84689.42778919   -92124.42709256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.36195438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77204292 eV

  energy without entropy =    -1005.77204292  energy(sigma->0) =    -1005.77204292


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8018: real time      1.8065
    TRIAL :  cpu time      1.8098: real time      1.8146
    CORREC:  cpu time      3.0954: real time      3.1039
    CHARGE:  cpu time      0.1522: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.3130: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1931003E-04  (-0.3878557E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2440970 magnetization       0.0171052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.15477556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.55811198
  PAW double counting   =     84689.54057647   -92124.44924587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.43749087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77206223 eV

  energy without entropy =    -1005.77206223  energy(sigma->0) =    -1005.77206223


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.7803: real time      1.7849
    TRIAL :  cpu time      1.8167: real time      1.8217
    CORREC:  cpu time      3.1907: real time      3.1990
    CHARGE:  cpu time      0.1449: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.3927: real time      7.4124

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718074E-04  (-0.3894742E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2429649 magnetization       0.0171396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.22343349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56143168
  PAW double counting   =     84689.77266957   -92124.55477107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.49874772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77208941 eV

  energy without entropy =    -1005.77208941  energy(sigma->0) =    -1005.77208941


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4634
    SETDIJ:  cpu time      1.7781: real time      1.7825
    TRIAL :  cpu time      1.8597: real time      1.8648
    CORREC:  cpu time      3.2551: real time      3.2637
    CHARGE:  cpu time      0.1378: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4938: real time      7.5140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4102428E-04  (-0.9862962E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2399140 magnetization       0.0170862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.23111867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56230569
  PAW double counting   =     84689.76224828   -92124.51823380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.51809356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77213043 eV

  energy without entropy =    -1005.77213043  energy(sigma->0) =    -1005.77213043


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      1.7752: real time      1.7798
    TRIAL :  cpu time      1.8427: real time      1.8478
    CORREC:  cpu time      3.1685: real time      3.1768
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3754: real time      7.3948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207612E-03  (-0.2648038E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2385336 magnetization       0.0170087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.48122833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57500712
  PAW double counting   =     84689.89124249   -92124.64058442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.28744968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77225119 eV

  energy without entropy =    -1005.77225119  energy(sigma->0) =    -1005.77225119


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4496
    SETDIJ:  cpu time      1.7854: real time      1.7900
    TRIAL :  cpu time      1.8125: real time      1.8176
    CORREC:  cpu time      3.1718: real time      3.1802
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.3683: real time      7.3882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2592921E-04  (-0.1680940E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2381244 magnetization       0.0169428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.34578079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57068677
  PAW double counting   =     84689.64195761   -92124.28298545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.52691688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77227712 eV

  energy without entropy =    -1005.77227712  energy(sigma->0) =    -1005.77227712


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




--------------------------------------- Iteration      4(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4625
    SETDIJ:  cpu time      1.7667: real time      1.7712
    TRIAL :  cpu time      1.8013: real time      1.8061
    CORREC:  cpu time      3.1375: real time      3.1460
    CHARGE:  cpu time      0.1416: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time      7.3089: real time      7.3289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1490794E-04  (-0.2762123E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2364404 magnetization       0.0168736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.49768535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.57828972
  PAW double counting   =     84689.63779079   -92124.28820644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.37324238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77229203 eV

  energy without entropy =    -1005.77229203  energy(sigma->0) =    -1005.77229203


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




--------------------------------------- Iteration      4(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.7810: real time      1.7856
    TRIAL :  cpu time      1.8377: real time      1.8428
    CORREC:  cpu time      3.3606: real time      3.3693
    CHARGE:  cpu time      0.1379: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.5786: real time      7.5990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3213673E-04  (-0.1797901E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2353694 magnetization       0.0168797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.70298825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59042187
  PAW double counting   =     84689.43632901   -92124.03516107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.23168736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77232417 eV

  energy without entropy =    -1005.77232417  energy(sigma->0) =    -1005.77232417


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




--------------------------------------- Iteration      4(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4484: real time      0.4497
    SETDIJ:  cpu time      1.7837: real time      1.7882
    TRIAL :  cpu time      1.8078: real time      1.8126
    CORREC:  cpu time      3.2001: real time      3.2088
    CHARGE:  cpu time      0.1378: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time      7.3787: real time      7.3987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853236E-04  (-0.1852496E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2350830 magnetization       0.0168972

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.57497339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58635065
  PAW double counting   =     84689.19783267   -92123.70868507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.44362918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77234270 eV

  energy without entropy =    -1005.77234270  energy(sigma->0) =    -1005.77234270


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




--------------------------------------- Iteration      4(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.7577: real time      1.7623
    TRIAL :  cpu time      1.8061: real time      1.8112
    CORREC:  cpu time      3.0901: real time      3.0983
    CHARGE:  cpu time      0.1437: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.2519: real time      7.2713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1980562E-04  (-0.2346872E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2338684 magnetization       0.0168491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.76165277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.59596924
  PAW double counting   =     84689.16698128   -92123.70484276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.23957911
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77236250 eV

  energy without entropy =    -1005.77236250  energy(sigma->0) =    -1005.77236250


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.7955: real time      1.8001
    TRIAL :  cpu time      1.7976: real time      1.8027
    CORREC:  cpu time      3.1426: real time      3.1509
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3415: real time      7.3613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2537950E-04  (-0.2687924E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2315594 magnetization       0.0167542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66649.95274759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60696182
  PAW double counting   =     84689.03714972   -92123.55517245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.07934101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77238788 eV

  energy without entropy =    -1005.77238788  energy(sigma->0) =    -1005.77238788


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      1.8071: real time      1.8117
    TRIAL :  cpu time      1.8353: real time      1.8401
    CORREC:  cpu time      3.1527: real time      3.1613
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.4008: real time      7.4209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2539715E-04  (-0.2029050E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2294563 magnetization       0.0166578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66650.03474638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61434427
  PAW double counting   =     84688.73291539   -92123.14849217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.10719602
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77241328 eV

  energy without entropy =    -1005.77241328  energy(sigma->0) =    -1005.77241328


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4662: real time      0.4673
    SETDIJ:  cpu time      1.7931: real time      1.7977
    TRIAL :  cpu time      1.8038: real time      1.8088
    CORREC:  cpu time      3.2087: real time      3.2172
    CHARGE:  cpu time      0.1379: real time      0.1382
    --------------------------------------------
      LOOP:  cpu time      7.4106: real time      7.4304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913072E-04  (-0.4091731E-05)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2296356 magnetization       0.0166571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66650.10837198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62088763
  PAW double counting   =     84688.46998446   -92122.79269173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.13300242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77243241 eV

  energy without entropy =    -1005.77243241  energy(sigma->0) =    -1005.77243241


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4556
    SETDIJ:  cpu time      1.7843: real time      1.7888
    TRIAL :  cpu time      1.8071: real time      1.8121
    CORREC:  cpu time      3.0869: real time      3.0950
    EDDIAG:  cpu time      0.5411: real time      0.5426
    CHARGE:  cpu time      0.1664: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.8410: real time      7.8621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3559384E-05  (-0.2691420E-05)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2295992 magnetization       0.0166593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.26026574
  Ewald energy   TEWEN  =     -2942.36634571
  -Hartree energ DENC   =    -66650.16596369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.62326110
  PAW double counting   =     84688.51936997   -92122.86542208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.05444290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77243597 eV

  energy without entropy =    -1005.77243597  energy(sigma->0) =    -1005.77243597


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


  average scaling for gradient   0.3716


 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 -86.6851       2 -54.2667       3 -52.8988       4 -54.9395       5 -54.9409
       6 -50.6990       7 -52.0371       8 -52.7672       9 -50.2902      10-103.8817
      11-104.7722      12-104.0283      13-105.4057      14-106.1423      15-105.1903
      16-105.3698      17-106.4212      18-105.6609      19-105.1205      20-105.6227
      21-105.4544      22-104.1469      23-105.8642      24 -85.3588      25 -85.3396
      26 -86.3237      27 -84.5808      28 -85.5073      29 -85.5750      30 -84.9186
      31 -84.0028      32 -86.5228      33 -85.5115      34 -85.2112      35 -84.4351
      36 -86.1404      37 -86.3827      38-126.5168      39-122.8530      40-125.6772
      41-125.0808      42-127.3423      43-125.4575      44-125.7149      45-123.4134
      46-122.5208      47-124.9395      48-127.2223      49-125.5367      50-125.5231
      51-125.4583      52-125.1904      53-126.3872      54-124.5409      55-124.9422
      56-124.3134      57-122.6635      58-126.4220      59-125.2145      60-127.1118
      61-125.2193      62-125.3582      63-123.8209      64-124.4326      65-124.9213
      66-125.5030      67-125.3616      68-125.8432      69-124.3778      70-125.5068
      71-127.0767      72-122.5437      73-126.5493      74-124.2610      75-123.1015
      76-124.9932      77-126.2661      78-126.7549      79-126.6089      80-122.6968
      81-126.2243      82-124.8125      83-124.7235      84-126.0706      85-124.0770
      86-124.8789      87-125.7970      88-125.5377      89-126.9381      90-124.2127
      91-125.2304      92-125.6952      93-122.9800      94-125.6764      95-126.9798
      96-125.4226      97-123.6540      98-124.1610      99-125.1191     100-126.1107
     101-124.5375     102-126.5157     103-126.7954     104-127.3939     105-122.3263
     106-124.2504     107-125.6219     108-125.4126     109-125.0146
 
 
 
 E-fermi :   0.8310     XC(G=0):  -6.6097     alpha+bet : -6.0961

 Fermi energy:         0.8310090575

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9015      1.00000
      2    -140.8852      1.00000
      3    -140.2148      1.00000
      4    -138.8332      1.00000
      5    -138.7076      1.00000
      6    -137.9723      1.00000
      7    -136.6324      1.00000
      8    -136.2225      1.00000
      9    -114.0191      1.00000
     10    -107.2453      1.00000
     11    -106.9664      1.00000
     12    -106.6873      1.00000
     13    -106.4870      1.00000
     14    -106.4461      1.00000
     15    -106.2755      1.00000
     16    -106.2290      1.00000
     17    -106.1916      1.00000
     18    -106.0147      1.00000
     19    -105.9450      1.00000
     20    -105.5945      1.00000
     21    -104.9712      1.00000
     22    -104.8510      1.00000
     23    -104.7039      1.00000
     24     -95.1423      1.00000
     25     -95.1239      1.00000
     26     -95.1218      1.00000
     27     -95.1077      1.00000
     28     -95.1001      1.00000
     29     -95.0822      1.00000
     30     -94.4526      1.00000
     31     -94.4377      1.00000
     32     -94.4082      1.00000
     33     -93.1046      1.00000
     34     -93.0443      1.00000
     35     -92.9904      1.00000
     36     -92.9870      1.00000
     37     -92.9078      1.00000
     38     -92.8734      1.00000
     39     -92.2631      1.00000
     40     -92.1535      1.00000
     41     -92.1456      1.00000
     42     -90.8564      1.00000
     43     -90.8459      1.00000
     44     -90.8383      1.00000
     45     -90.4423      1.00000
     46     -90.4364      1.00000
     47     -90.4271      1.00000
     48     -69.9604      1.00000
     49     -69.9441      1.00000
     50     -69.8767      1.00000
     51     -67.0023      1.00000
     52     -66.9690      1.00000
     53     -66.9513      1.00000
     54     -66.7264      1.00000
     55     -66.6827      1.00000
     56     -66.6764      1.00000
     57     -66.4419      1.00000
     58     -66.4119      1.00000
     59     -66.3955      1.00000
     60     -66.2402      1.00000
     61     -66.2160      1.00000
     62     -66.2152      1.00000
     63     -66.1895      1.00000
     64     -66.1798      1.00000
     65     -66.1298      1.00000
     66     -66.0348      1.00000
     67     -66.0313      1.00000
     68     -65.9770      1.00000
     69     -65.9661      1.00000
     70     -65.9626      1.00000
     71     -65.9448      1.00000
     72     -65.9306      1.00000
     73     -65.9253      1.00000
     74     -65.8734      1.00000
     75     -65.7545      1.00000
     76     -65.7434      1.00000
     77     -65.7302      1.00000
     78     -65.7077      1.00000
     79     -65.6820      1.00000
     80     -65.6281      1.00000
     81     -65.3762      1.00000
     82     -65.3342      1.00000
     83     -65.2562      1.00000
     84     -64.7435      1.00000
     85     -64.7094      1.00000
     86     -64.6428      1.00000
     87     -64.6174      1.00000
     88     -64.5810      1.00000
     89     -64.5391      1.00000
     90     -64.4790      1.00000
     91     -64.4350      1.00000
     92     -64.3817      1.00000
     93     -26.0533      1.00000
     94     -26.0476      1.00000
     95     -25.6605      1.00000
     96     -25.1965      1.00000
     97     -25.0837      1.00000
     98     -24.9821      1.00000
     99     -24.9012      1.00000
    100     -24.8608      1.00000
    101     -24.7506      1.00000
    102     -24.5610      1.00000
    103     -24.2000      1.00000
    104     -24.1846      1.00000
    105     -23.8596      1.00000
    106     -23.8317      1.00000
    107     -23.7985      1.00000
    108     -23.6967      1.00000
    109     -23.6027      1.00000
    110     -23.4226      1.00000
    111     -23.4007      1.00000
    112     -23.2439      1.00000
    113     -23.2096      1.00000
    114     -23.1846      1.00000
    115     -23.0942      1.00000
    116     -23.0590      1.00000
    117     -23.0047      1.00000
    118     -22.9402      1.00000
    119     -22.8720      1.00000
    120     -22.8251      1.00000
    121     -22.8107      1.00000
    122     -22.5895      1.00000
    123     -22.5399      1.00000
    124     -22.3990      1.00000
    125     -22.3654      1.00000
    126     -22.2663      1.00000
    127     -22.2349      1.00000
    128     -22.2245      1.00000
    129     -22.1844      1.00000
    130     -22.1313      1.00000
    131     -22.0853      1.00000
    132     -22.0353      1.00000
    133     -21.9922      1.00000
    134     -21.9379      1.00000
    135     -21.9320      1.00000
    136     -21.8194      1.00000
    137     -21.8088      1.00000
    138     -21.7846      1.00000
    139     -21.7309      1.00000
    140     -21.5812      1.00000
    141     -21.5170      1.00000
    142     -21.4887      1.00000
    143     -21.4328      1.00000
    144     -21.3747      1.00000
    145     -21.2528      1.00000
    146     -21.2208      1.00000
    147     -21.0905      1.00000
    148     -20.9945      1.00000
    149     -20.9409      1.00000
    150     -20.8319      1.00000
    151     -20.7265      1.00000
    152     -20.6822      1.00000
    153     -20.5151      1.00000
    154     -20.3611      1.00000
    155     -20.2791      1.00000
    156     -19.9755      1.00000
    157     -19.8718      1.00000
    158     -19.6321      1.00000
    159     -19.2045      1.00000
    160     -19.0276      1.00000
    161     -18.8985      1.00000
    162     -18.7833      1.00000
    163     -18.6476      1.00000
    164     -18.5048      1.00000
    165     -14.6041      1.00000
    166     -14.5384      1.00000
    167     -13.7145      1.00000
    168     -13.4425      1.00000
    169     -13.3366      1.00000
    170     -12.7185      1.00000
    171     -12.5273      1.00000
    172     -12.4269      1.00000
    173     -12.3791      1.00000
    174     -12.1279      1.00000
    175     -11.7666      1.00000
    176     -11.7042      1.00000
    177     -11.5864      1.00000
    178     -11.3634      1.00000
    179     -11.2637      1.00000
    180     -11.1615      1.00000
    181     -11.1054      1.00000
    182     -10.9817      1.00000
    183     -10.7679      1.00000
    184     -10.7333      1.00000
    185     -10.5945      1.00000
    186     -10.4745      1.00000
    187     -10.3372      1.00000
    188     -10.2133      1.00000
    189     -10.0956      1.00000
    190     -10.0678      1.00000
    191      -9.9440      1.00000
    192      -9.8831      1.00000
    193      -9.8277      1.00000
    194      -9.7773      1.00000
    195      -9.7434      1.00000
    196      -9.6956      1.00000
    197      -9.5970      1.00000
    198      -9.4646      1.00000
    199      -9.4003      1.00000
    200      -9.3349      1.00000
    201      -9.2357      1.00000
    202      -9.1454      1.00000
    203      -9.0209      1.00000
    204      -8.9249      1.00000
    205      -8.9103      1.00000
    206      -8.8384      1.00000
    207      -8.8238      1.00000
    208      -8.7563      1.00000
    209      -8.7196      1.00000
    210      -8.6234      1.00000
    211      -8.5752      1.00000
    212      -8.5066      1.00000
    213      -8.4773      1.00000
    214      -8.4399      1.00000
    215      -8.3522      1.00000
    216      -8.2914      1.00000
    217      -8.2499      1.00000
    218      -8.1478      1.00000
    219      -8.0346      1.00000
    220      -8.0111      1.00000
    221      -7.9695      1.00000
    222      -7.9570      1.00000
    223      -7.8466      1.00000
    224      -7.7991      1.00000
    225      -7.7072      1.00000
    226      -7.6939      1.00000
    227      -7.6069      1.00000
    228      -7.5128      1.00000
    229      -7.4452      1.00000
    230      -7.4089      1.00000
    231      -7.3821      1.00000
    232      -7.3394      1.00000
    233      -7.3214      1.00000
    234      -7.2388      1.00000
    235      -7.1515      1.00000
    236      -7.1221      1.00000
    237      -7.0984      1.00000
    238      -6.9804      1.00000
    239      -6.9122      1.00000
    240      -6.8464      1.00000
    241      -6.7980      1.00000
    242      -6.7584      1.00000
    243      -6.7537      1.00000
    244      -6.7227      1.00000
    245      -6.6957      1.00000
    246      -6.6516      1.00000
    247      -6.5802      1.00000
    248      -6.5678      1.00000
    249      -6.5402      1.00000
    250      -6.4695      1.00000
    251      -6.4275      1.00000
    252      -6.3436      1.00000
    253      -6.3043      1.00000
    254      -6.2877      1.00000
    255      -6.2655      1.00000
    256      -6.2200      1.00000
    257      -6.1711      1.00000
    258      -6.1577      1.00000
    259      -6.1190      1.00000
    260      -6.0715      1.00000
    261      -6.0544      1.00000
    262      -6.0162      1.00000
    263      -6.0080      1.00000
    264      -5.9824      1.00000
    265      -5.9565      1.00000
    266      -5.9270      1.00000
    267      -5.8745      1.00000
    268      -5.8645      1.00000
    269      -5.8217      1.00000
    270      -5.8045      1.00000
    271      -5.7476      1.00000
    272      -5.7040      1.00000
    273      -5.6945      1.00000
    274      -5.6715      1.00000
    275      -5.6412      1.00000
    276      -5.5891      1.00000
    277      -5.5844      1.00000
    278      -5.5648      1.00000
    279      -5.5457      1.00000
    280      -5.5112      1.00000
    281      -5.4607      1.00000
    282      -5.4359      1.00000
    283      -5.4176      1.00000
    284      -5.4067      1.00000
    285      -5.3602      1.00000
    286      -5.3146      1.00000
    287      -5.3028      1.00000
    288      -5.2598      1.00000
    289      -5.2435      1.00000
    290      -5.2158      1.00000
    291      -5.2049      1.00000
    292      -5.1947      1.00000
    293      -5.1464      1.00000
    294      -5.1335      1.00000
    295      -5.1052      1.00000
    296      -5.0921      1.00000
    297      -5.0452      1.00000
    298      -5.0108      1.00000
    299      -4.9969      1.00000
    300      -4.9827      1.00000
    301      -4.9712      1.00000
    302      -4.9383      1.00000
    303      -4.9139      1.00000
    304      -4.8940      1.00000
    305      -4.8582      1.00000
    306      -4.8450      1.00000
    307      -4.8224      1.00000
    308      -4.7357      1.00000
    309      -4.7280      1.00000
    310      -4.6865      1.00000
    311      -4.6671      1.00000
    312      -4.6325      1.00000
    313      -4.5871      1.00000
    314      -4.5681      1.00000
    315      -4.5590      1.00000
    316      -4.5292      1.00000
    317      -4.5193      1.00000
    318      -4.4745      1.00000
    319      -4.4456      1.00000
    320      -4.4056      1.00000
    321      -4.3979      1.00000
    322      -4.3530      1.00000
    323      -4.3097      1.00000
    324      -4.2740      1.00000
    325      -4.2466      1.00000
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    327      -4.2137      1.00000
    328      -4.2006      1.00000
    329      -4.1604      1.00000
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    333      -3.9781      1.00000
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    345      -3.6139      1.00000
    346      -3.5892      1.00000
    347      -3.5609      1.00000
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    350      -3.4283      1.00000
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    365      -2.8023      1.00000
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    367      -2.7228      1.00000
    368      -2.6866      1.00000
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    372      -2.3408      1.00000
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    376      -1.6696      1.00000
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    380      -1.1612      1.00000
    381      -0.6323      1.00000
    382      -0.5963      1.00000
    383      -0.5488      1.00000
    384      -0.4749      1.00000
    385      -0.3872      1.00000
    386       0.6051      1.00000
    387       3.3655      0.00000
    388       4.0437      0.00000
    389       4.2970      0.00000
    390       4.4332      0.00000
    391       4.5302      0.00000
    392       4.6198      0.00000
    393       4.7162      0.00000
    394       5.0316      0.00000
    395       5.1150      0.00000
    396       5.1750      0.00000
    397       5.2453      0.00000
    398       5.3446      0.00000
    399       5.3920      0.00000
    400       5.4648      0.00000
    401       5.5427      0.00000
    402       5.5647      0.00000
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    465       7.9554      0.00000
    466       7.9658      0.00000
    467       8.0129      0.00000
    468       8.0344      0.00000
    469       8.0446      0.00000
    470       8.0845      0.00000
    471       8.1135      0.00000
    472       8.1296      0.00000
    473       8.1626      0.00000
    474       8.1767      0.00000
    475       8.2221      0.00000
    476       8.2486      0.00000
    477       8.2734      0.00000
    478       8.3116      0.00000
    479       8.3415      0.00000
    480       8.3551      0.00000
    481       8.4062      0.00000
    482       8.4276      0.00000
    483       8.4501      0.00000
    484       8.4742      0.00000
    485       8.5028      0.00000
    486       8.5275      0.00000
    487       8.5701      0.00000
    488       8.6062      0.00000
    489       8.6070      0.00000
    490       8.6578      0.00000
    491       8.6925      0.00000
    492       8.7342      0.00000
    493       8.7708      0.00000
    494       8.8083      0.00000
    495       8.8442      0.00000
    496       8.8712      0.00000
    497       8.8990      0.00000
    498       8.9359      0.00000
    499       8.9467      0.00000
    500       9.0064      0.00000
    501       9.0302      0.00000
    502       9.0724      0.00000
    503       9.1342      0.00000
    504       9.1639      0.00000
    505       9.1756      0.00000
    506       9.1930      0.00000
    507       9.2023      0.00000
    508       9.2511      0.00000
    509       9.2618      0.00000
    510       9.3044      0.00000
    511       9.4030      0.00000
    512       9.4155      0.00000
    513       9.4554      0.00000
    514       9.4879      0.00000
    515       9.5062      0.00000
    516       9.5567      0.00000
    517       9.5727      0.00000
    518       9.5964      0.00000
    519       9.6403      0.00000
    520       9.7221      0.00000
 Fermi energy:         0.8310090575

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9002      1.00000
      2    -140.8852      1.00000
      3    -140.2148      1.00000
      4    -138.8331      1.00000
      5    -138.7074      1.00000
      6    -137.9723      1.00000
      7    -136.6324      1.00000
      8    -136.2225      1.00000
      9    -114.0067      1.00000
     10    -107.2453      1.00000
     11    -106.9664      1.00000
     12    -106.6873      1.00000
     13    -106.4870      1.00000
     14    -106.4461      1.00000
     15    -106.2755      1.00000
     16    -106.2290      1.00000
     17    -106.1916      1.00000
     18    -106.0147      1.00000
     19    -105.9449      1.00000
     20    -105.5945      1.00000
     21    -104.9712      1.00000
     22    -104.8509      1.00000
     23    -104.7039      1.00000
     24     -95.1406      1.00000
     25     -95.1239      1.00000
     26     -95.1209      1.00000
     27     -95.1077      1.00000
     28     -95.0996      1.00000
     29     -95.0821      1.00000
     30     -94.4526      1.00000
     31     -94.4377      1.00000
     32     -94.4082      1.00000
     33     -93.1046      1.00000
     34     -93.0442      1.00000
     35     -92.9904      1.00000
     36     -92.9869      1.00000
     37     -92.9075      1.00000
     38     -92.8733      1.00000
     39     -92.2630      1.00000
     40     -92.1535      1.00000
     41     -92.1456      1.00000
     42     -90.8564      1.00000
     43     -90.8459      1.00000
     44     -90.8383      1.00000
     45     -90.4423      1.00000
     46     -90.4364      1.00000
     47     -90.4271      1.00000
     48     -69.9423      1.00000
     49     -69.9167      1.00000
     50     -69.8458      1.00000
     51     -67.0023      1.00000
     52     -66.9690      1.00000
     53     -66.9513      1.00000
     54     -66.7264      1.00000
     55     -66.6827      1.00000
     56     -66.6764      1.00000
     57     -66.4420      1.00000
     58     -66.4119      1.00000
     59     -66.3955      1.00000
     60     -66.2402      1.00000
     61     -66.2161      1.00000
     62     -66.2152      1.00000
     63     -66.1895      1.00000
     64     -66.1799      1.00000
     65     -66.1297      1.00000
     66     -66.0348      1.00000
     67     -66.0313      1.00000
     68     -65.9770      1.00000
     69     -65.9661      1.00000
     70     -65.9627      1.00000
     71     -65.9448      1.00000
     72     -65.9306      1.00000
     73     -65.9254      1.00000
     74     -65.8734      1.00000
     75     -65.7544      1.00000
     76     -65.7434      1.00000
     77     -65.7302      1.00000
     78     -65.7077      1.00000
     79     -65.6820      1.00000
     80     -65.6281      1.00000
     81     -65.3762      1.00000
     82     -65.3342      1.00000
     83     -65.2562      1.00000
     84     -64.7435      1.00000
     85     -64.7094      1.00000
     86     -64.6428      1.00000
     87     -64.6174      1.00000
     88     -64.5810      1.00000
     89     -64.5391      1.00000
     90     -64.4790      1.00000
     91     -64.4350      1.00000
     92     -64.3817      1.00000
     93     -26.0498      1.00000
     94     -26.0462      1.00000
     95     -25.6526      1.00000
     96     -25.1943      1.00000
     97     -25.0832      1.00000
     98     -24.9692      1.00000
     99     -24.9008      1.00000
    100     -24.8606      1.00000
    101     -24.7379      1.00000
    102     -24.5609      1.00000
    103     -24.1976      1.00000
    104     -24.1773      1.00000
    105     -23.8540      1.00000
    106     -23.8284      1.00000
    107     -23.7981      1.00000
    108     -23.6858      1.00000
    109     -23.5989      1.00000
    110     -23.4222      1.00000
    111     -23.3987      1.00000
    112     -23.2360      1.00000
    113     -23.2087      1.00000
    114     -23.1838      1.00000
    115     -23.0917      1.00000
    116     -23.0585      1.00000
    117     -22.9867      1.00000
    118     -22.9363      1.00000
    119     -22.8718      1.00000
    120     -22.8120      1.00000
    121     -22.7946      1.00000
    122     -22.5895      1.00000
    123     -22.5398      1.00000
    124     -22.3989      1.00000
    125     -22.3651      1.00000
    126     -22.2607      1.00000
    127     -22.2292      1.00000
    128     -22.2162      1.00000
    129     -22.1813      1.00000
    130     -22.1238      1.00000
    131     -22.0844      1.00000
    132     -22.0264      1.00000
    133     -21.9860      1.00000
    134     -21.9339      1.00000
    135     -21.9305      1.00000
    136     -21.8145      1.00000
    137     -21.7997      1.00000
    138     -21.7736      1.00000
    139     -21.7308      1.00000
    140     -21.5453      1.00000
    141     -21.5118      1.00000
    142     -21.4801      1.00000
    143     -21.4258      1.00000
    144     -21.3666      1.00000
    145     -21.2480      1.00000
    146     -21.2205      1.00000
    147     -21.0897      1.00000
    148     -20.9932      1.00000
    149     -20.9399      1.00000
    150     -20.8316      1.00000
    151     -20.7253      1.00000
    152     -20.6569      1.00000
    153     -20.5090      1.00000
    154     -20.3572      1.00000
    155     -20.2791      1.00000
    156     -19.9753      1.00000
    157     -19.8718      1.00000
    158     -19.6319      1.00000
    159     -19.2045      1.00000
    160     -19.0275      1.00000
    161     -18.8985      1.00000
    162     -18.7833      1.00000
    163     -18.6475      1.00000
    164     -18.5047      1.00000
    165     -14.6006      1.00000
    166     -14.5362      1.00000
    167     -13.7091      1.00000
    168     -13.4408      1.00000
    169     -13.3321      1.00000
    170     -12.7143      1.00000
    171     -12.5248      1.00000
    172     -12.4238      1.00000
    173     -12.3731      1.00000
    174     -12.1275      1.00000
    175     -11.7632      1.00000
    176     -11.7022      1.00000
    177     -11.5849      1.00000
    178     -11.3590      1.00000
    179     -11.2606      1.00000
    180     -11.1594      1.00000
    181     -11.1014      1.00000
    182     -10.9771      1.00000
    183     -10.7661      1.00000
    184     -10.7289      1.00000
    185     -10.5911      1.00000
    186     -10.4730      1.00000
    187     -10.3360      1.00000
    188     -10.2093      1.00000
    189     -10.0905      1.00000
    190     -10.0664      1.00000
    191      -9.9389      1.00000
    192      -9.8812      1.00000
    193      -9.8249      1.00000
    194      -9.7754      1.00000
    195      -9.7404      1.00000
    196      -9.6943      1.00000
    197      -9.5962      1.00000
    198      -9.4628      1.00000
    199      -9.3981      1.00000
    200      -9.3326      1.00000
    201      -9.2302      1.00000
    202      -9.1390      1.00000
    203      -9.0206      1.00000
    204      -8.9233      1.00000
    205      -8.9080      1.00000
    206      -8.8336      1.00000
    207      -8.8208      1.00000
    208      -8.7521      1.00000
    209      -8.7175      1.00000
    210      -8.6178      1.00000
    211      -8.5728      1.00000
    212      -8.4989      1.00000
    213      -8.4662      1.00000
    214      -8.4359      1.00000
    215      -8.3473      1.00000
    216      -8.2877      1.00000
    217      -8.2476      1.00000
    218      -8.1400      1.00000
    219      -8.0341      1.00000
    220      -8.0091      1.00000
    221      -7.9684      1.00000
    222      -7.9549      1.00000
    223      -7.8418      1.00000
    224      -7.7965      1.00000
    225      -7.6952      1.00000
    226      -7.6760      1.00000
    227      -7.6040      1.00000
    228      -7.5079      1.00000
    229      -7.4404      1.00000
    230      -7.4072      1.00000
    231      -7.3663      1.00000
    232      -7.3341      1.00000
    233      -7.3164      1.00000
    234      -7.2232      1.00000
    235      -7.1505      1.00000
    236      -7.1163      1.00000
    237      -7.0961      1.00000
    238      -6.9741      1.00000
    239      -6.9074      1.00000
    240      -6.8383      1.00000
    241      -6.7906      1.00000
    242      -6.7562      1.00000
    243      -6.7484      1.00000
    244      -6.7177      1.00000
    245      -6.6868      1.00000
    246      -6.6402      1.00000
    247      -6.5762      1.00000
    248      -6.5645      1.00000
    249      -6.5393      1.00000
    250      -6.4659      1.00000
    251      -6.4168      1.00000
    252      -6.3409      1.00000
    253      -6.2947      1.00000
    254      -6.2745      1.00000
    255      -6.2507      1.00000
    256      -6.2156      1.00000
    257      -6.1682      1.00000
    258      -6.1546      1.00000
    259      -6.1103      1.00000
    260      -6.0666      1.00000
    261      -6.0513      1.00000
    262      -6.0107      1.00000
    263      -5.9997      1.00000
    264      -5.9777      1.00000
    265      -5.9506      1.00000
    266      -5.9167      1.00000
    267      -5.8665      1.00000
    268      -5.8522      1.00000
    269      -5.8158      1.00000
    270      -5.8004      1.00000
    271      -5.7380      1.00000
    272      -5.6971      1.00000
    273      -5.6746      1.00000
    274      -5.6649      1.00000
    275      -5.6335      1.00000
    276      -5.5851      1.00000
    277      -5.5650      1.00000
    278      -5.5589      1.00000
    279      -5.5318      1.00000
    280      -5.5103      1.00000
    281      -5.4500      1.00000
    282      -5.4261      1.00000
    283      -5.4133      1.00000
    284      -5.3899      1.00000
    285      -5.3466      1.00000
    286      -5.3090      1.00000
    287      -5.2935      1.00000
    288      -5.2553      1.00000
    289      -5.2421      1.00000
    290      -5.2136      1.00000
    291      -5.2015      1.00000
    292      -5.1879      1.00000
    293      -5.1421      1.00000
    294      -5.1309      1.00000
    295      -5.1029      1.00000
    296      -5.0876      1.00000
    297      -5.0371      1.00000
    298      -5.0076      1.00000
    299      -4.9940      1.00000
    300      -4.9811      1.00000
    301      -4.9646      1.00000
    302      -4.9353      1.00000
    303      -4.9119      1.00000
    304      -4.8888      1.00000
    305      -4.8558      1.00000
    306      -4.8401      1.00000
    307      -4.8183      1.00000
    308      -4.7303      1.00000
    309      -4.7178      1.00000
    310      -4.6783      1.00000
    311      -4.6597      1.00000
    312      -4.6254      1.00000
    313      -4.5827      1.00000
    314      -4.5658      1.00000
    315      -4.5548      1.00000
    316      -4.5264      1.00000
    317      -4.5157      1.00000
    318      -4.4678      1.00000
    319      -4.4402      1.00000
    320      -4.4045      1.00000
    321      -4.3956      1.00000
    322      -4.3503      1.00000
    323      -4.3016      1.00000
    324      -4.2695      1.00000
    325      -4.2436      1.00000
    326      -4.2269      1.00000
    327      -4.2120      1.00000
    328      -4.1998      1.00000
    329      -4.1555      1.00000
    330      -4.1374      1.00000
    331      -4.0415      1.00000
    332      -4.0316      1.00000
    333      -3.9742      1.00000
    334      -3.9581      1.00000
    335      -3.9347      1.00000
    336      -3.8877      1.00000
    337      -3.8574      1.00000
    338      -3.8172      1.00000
    339      -3.7984      1.00000
    340      -3.7756      1.00000
    341      -3.7657      1.00000
    342      -3.7354      1.00000
    343      -3.7157      1.00000
    344      -3.6599      1.00000
    345      -3.6106      1.00000
    346      -3.5838      1.00000
    347      -3.5553      1.00000
    348      -3.5438      1.00000
    349      -3.5041      1.00000
    350      -3.4202      1.00000
    351      -3.3149      1.00000
    352      -3.2979      1.00000
    353      -3.2674      1.00000
    354      -3.2415      1.00000
    355      -3.2020      1.00000
    356      -3.1880      1.00000
    357      -3.1624      1.00000
    358      -3.1479      1.00000
    359      -3.0824      1.00000
    360      -3.0165      1.00000
    361      -2.9513      1.00000
    362      -2.9178      1.00000
    363      -2.8891      1.00000
    364      -2.8529      1.00000
    365      -2.8007      1.00000
    366      -2.7792      1.00000
    367      -2.7222      1.00000
    368      -2.6863      1.00000
    369      -2.5772      1.00000
    370      -2.5527      1.00000
    371      -2.4967      1.00000
    372      -2.3407      1.00000
    373      -2.3061      1.00000
    374      -2.1734      1.00000
    375      -1.7845      1.00000
    376      -1.6696      1.00000
    377      -1.6279      1.00000
    378      -1.4570      1.00000
    379      -1.3099      1.00000
    380      -1.1611      1.00000
    381      -0.4922      1.00000
    382      -0.4752      1.00000
    383      -0.4262      1.00000
    384      -0.3269      1.00000
    385      -0.1337      1.00000
    386       2.0480      0.00000
    387       3.4195      0.00000
    388       4.0743      0.00000
    389       4.4388      0.00000
    390       4.5504      0.00000
    391       4.6125      0.00000
    392       4.6656      0.00000
    393       4.8162      0.00000
    394       5.0615      0.00000
    395       5.1747      0.00000
    396       5.2403      0.00000
    397       5.2849      0.00000
    398       5.3921      0.00000
    399       5.4098      0.00000
    400       5.5242      0.00000
    401       5.5626      0.00000
    402       5.6354      0.00000
    403       5.6531      0.00000
    404       5.6958      0.00000
    405       5.7600      0.00000
    406       5.7792      0.00000
    407       5.8175      0.00000
    408       5.8458      0.00000
    409       5.9780      0.00000
    410       5.9964      0.00000
    411       6.0426      0.00000
    412       6.0689      0.00000
    413       6.0959      0.00000
    414       6.1866      0.00000
    415       6.2538      0.00000
    416       6.2980      0.00000
    417       6.3348      0.00000
    418       6.3599      0.00000
    419       6.4296      0.00000
    420       6.4431      0.00000
    421       6.4787      0.00000
    422       6.5707      0.00000
    423       6.5882      0.00000
    424       6.6065      0.00000
    425       6.6349      0.00000
    426       6.6536      0.00000
    427       6.7829      0.00000
    428       6.8231      0.00000
    429       6.8634      0.00000
    430       6.8747      0.00000
    431       6.9072      0.00000
    432       6.9500      0.00000
    433       7.0503      0.00000
    434       7.0602      0.00000
    435       7.1053      0.00000
    436       7.1283      0.00000
    437       7.1800      0.00000
    438       7.2069      0.00000
    439       7.2205      0.00000
    440       7.2598      0.00000
    441       7.2973      0.00000
    442       7.3131      0.00000
    443       7.3558      0.00000
    444       7.3910      0.00000
    445       7.4119      0.00000
    446       7.4293      0.00000
    447       7.4746      0.00000
    448       7.4938      0.00000
    449       7.5166      0.00000
    450       7.5311      0.00000
    451       7.5576      0.00000
    452       7.6160      0.00000
    453       7.6417      0.00000
    454       7.6598      0.00000
    455       7.6686      0.00000
    456       7.7029      0.00000
    457       7.7117      0.00000
    458       7.7593      0.00000
    459       7.7661      0.00000
    460       7.8202      0.00000
    461       7.8420      0.00000
    462       7.8994      0.00000
    463       7.9036      0.00000
    464       7.9311      0.00000
    465       7.9606      0.00000
    466       7.9749      0.00000
    467       8.0195      0.00000
    468       8.0413      0.00000
    469       8.0555      0.00000
    470       8.0953      0.00000
    471       8.1239      0.00000
    472       8.1360      0.00000
    473       8.1680      0.00000
    474       8.1891      0.00000
    475       8.2267      0.00000
    476       8.2542      0.00000
    477       8.2819      0.00000
    478       8.3195      0.00000
    479       8.3540      0.00000
    480       8.3625      0.00000
    481       8.4122      0.00000
    482       8.4319      0.00000
    483       8.4547      0.00000
    484       8.4815      0.00000
    485       8.5171      0.00000
    486       8.5327      0.00000
    487       8.5812      0.00000
    488       8.6101      0.00000
    489       8.6136      0.00000
    490       8.6642      0.00000
    491       8.6990      0.00000
    492       8.7435      0.00000
    493       8.7815      0.00000
    494       8.8201      0.00000
    495       8.8588      0.00000
    496       8.8788      0.00000
    497       8.9063      0.00000
    498       8.9480      0.00000
    499       8.9566      0.00000
    500       9.0141      0.00000
    501       9.0373      0.00000
    502       9.0804      0.00000
    503       9.1563      0.00000
    504       9.1711      0.00000
    505       9.1806      0.00000
    506       9.1997      0.00000
    507       9.2145      0.00000
    508       9.2564      0.00000
    509       9.2702      0.00000
    510       9.3114      0.00000
    511       9.4124      0.00000
    512       9.4323      0.00000
    513       9.4649      0.00000
    514       9.4953      0.00000
    515       9.5179      0.00000
    516       9.5641      0.00000
    517       9.5804      0.00000
    518       9.6032      0.00000
    519       9.6462      0.00000
    520       9.7281      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.953  16.066 -16.308  -0.019   0.005   0.030  -0.017   0.006
 16.066   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.308  -6.572  15.437  -0.001   0.005   0.001  -0.000  -0.005
 -0.019   0.000  -0.001 -73.294   0.003  -0.033 -63.903   0.004
  0.005  -0.007   0.005   0.003 -73.252  -0.022   0.004 -63.865
  0.030   0.001   0.001  -0.033  -0.022 -73.278  -0.030  -0.022
 -0.017  -0.000  -0.000 -63.903   0.004  -0.030 -55.769   0.004
  0.006  -0.008  -0.005   0.004 -63.865  -0.022   0.004 -55.735
  0.025   0.003   0.005  -0.030  -0.022 -63.887  -0.027  -0.021
 -0.001   0.007  -0.010   8.573  -0.009  -0.000   5.008  -0.012
  0.035   0.016  -0.059  -0.009   8.571   0.013  -0.012   5.003
 -0.009  -0.017   0.040  -0.000   0.013   8.558   0.007   0.021
 -0.040  -0.003  -0.017   0.016   0.000  -0.018   0.016   0.002
  0.006   0.005   0.008   0.016  -0.013   0.000   0.012  -0.012
  0.021  -0.001  -0.007   0.008   0.017  -0.010   0.008   0.015
 -0.029  -0.009  -0.013   0.000   0.015   0.017   0.002   0.015
  0.011   0.005   0.005   0.010   0.001   0.015   0.007  -0.000
  0.008  -0.004   0.066  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.044  -0.020   0.006   0.008  -0.020   0.005
 -0.020   0.000   0.012  -0.004  -0.013   0.003  -0.003  -0.016
 -0.011  -0.001   0.083   0.008  -0.003  -0.029   0.006  -0.002
  0.008  -0.000  -0.039  -0.016  -0.005  -0.005  -0.012  -0.003
  0.014   0.026  -0.017  -0.013  -0.013   0.022  -0.016  -0.013
 -0.024  -0.017   0.009   0.025   0.002  -0.013   0.025   0.004
  0.013   0.002   0.003  -0.002   0.015   0.008  -0.003   0.015
  0.038   0.032  -0.024  -0.013  -0.010   0.037  -0.013  -0.013
 -0.020  -0.015   0.010   0.017   0.006  -0.010   0.017   0.006
 -0.009  -0.002   0.025   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.005  -0.006  -0.005
  0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.003   0.003   0.008  -0.002   0.003
 -0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.018  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.013   0.004   0.014   0.014
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.005  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.005   0.008  -0.004   0.015   0.009  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.052 -16.326  -0.029  -0.004   0.044  -0.026  -0.005
 16.052   3.749  -6.501   0.005  -0.003  -0.006   0.005  -0.002
-16.326  -6.501  15.833  -0.021  -0.028   0.039  -0.011  -0.015
 -0.029   0.005  -0.021 -73.276  -0.006  -0.010 -63.892  -0.001
 -0.004  -0.003  -0.028  -0.006 -73.232   0.002  -0.001 -63.854
  0.044  -0.006   0.039  -0.010   0.002 -73.276  -0.015  -0.005
 -0.026   0.005  -0.011 -63.892  -0.001  -0.015 -55.761   0.002
 -0.005  -0.002  -0.015  -0.001 -63.854  -0.005   0.002 -55.727
  0.040  -0.006   0.021  -0.015  -0.005 -63.887  -0.018  -0.010
 -0.027  -0.001   0.026   8.551  -0.040   0.054   4.997  -0.044
  0.000   0.006   0.034  -0.040   8.556   0.069  -0.044   4.998
  0.034  -0.003  -0.044   0.054   0.069   8.491   0.062   0.077
 -0.016  -0.029   0.032   0.022   0.010  -0.032   0.018   0.009
 -0.004   0.021  -0.022   0.013  -0.018   0.010   0.013  -0.015
  0.026  -0.009   0.009   0.011   0.024  -0.012   0.009   0.023
 -0.003  -0.036   0.037   0.010   0.021   0.004   0.009   0.016
  0.002   0.016  -0.016   0.004  -0.004   0.020   0.001  -0.004
 -0.037   0.013   0.076  -0.018  -0.005   0.020  -0.017  -0.004
  0.036  -0.010  -0.051  -0.010   0.017  -0.005  -0.008   0.015
 -0.034   0.006   0.020  -0.009  -0.016   0.009  -0.008  -0.013
 -0.056   0.017   0.091  -0.005  -0.019  -0.006  -0.004  -0.018
  0.025  -0.007  -0.042  -0.012   0.002  -0.017  -0.011   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.064  -0.028   0.013  -0.015  -0.025   0.003  -0.015  -0.024
  0.035   0.006  -0.001   0.012  -0.015  -0.019   0.011  -0.015
  0.110   0.051  -0.024   0.003   0.038  -0.020   0.002   0.036
 -0.048  -0.023   0.011   0.026  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.003  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.000   0.002  -0.015
 -0.002  -0.001   0.000  -0.004   0.012  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.041  -0.037   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.011  -0.002  -0.011  -0.016
 -0.006   0.000  -0.004   0.018   0.004  -0.033   0.020   0.006
  0.001   0.002   0.001  -0.002   0.027  -0.015  -0.003   0.035
  0.004  -0.001   0.002  -0.003  -0.020   0.033   0.001  -0.022
  0.001   0.001   0.000  -0.026  -0.001  -0.007  -0.031  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.105  -0.000   0.031  -0.171   0.045  -0.034   0.184  -0.048  -0.000  -0.006   0.003   0.177  -0.112   0.016   0.214
  0.005  -0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.031   0.001   2.308   0.225  -0.329  -0.347  -0.241   0.352   0.011   0.006  -0.009   0.052  -0.049   0.019   0.056
  0.000  -0.171   0.002   0.225   2.451  -0.442  -0.241  -0.499   0.473   0.006   0.015  -0.012   0.038  -0.010  -0.008   0.036
  0.001   0.045  -0.002  -0.329  -0.442   2.723   0.352   0.473  -0.791  -0.009  -0.012   0.022  -0.114   0.057  -0.044  -0.097
  0.001  -0.034  -0.001  -0.347  -0.241   0.352   0.393   0.257  -0.377  -0.010  -0.007   0.010  -0.057   0.053  -0.021  -0.062
 -0.000   0.184  -0.002  -0.241  -0.499   0.473   0.257   0.554  -0.506  -0.007  -0.015   0.013  -0.042   0.011   0.008  -0.039
 -0.001  -0.048   0.002   0.352   0.473  -0.791  -0.377  -0.506   0.867   0.010   0.013  -0.022   0.124  -0.063   0.047   0.105
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.177  -0.000   0.052   0.038  -0.114  -0.057  -0.042   0.124   0.001   0.002  -0.004   1.965   0.021  -0.003  -0.036
 -0.000  -0.112   0.000  -0.049  -0.010   0.057   0.053   0.011  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.004   0.024
 -0.000   0.016  -0.000   0.019  -0.008  -0.044  -0.021   0.008   0.047   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.214  -0.001   0.056   0.036  -0.097  -0.062  -0.039   0.105   0.002   0.001  -0.002  -0.036   0.024  -0.007   1.954
 -0.000  -0.095   0.000  -0.091  -0.017   0.033   0.100   0.019  -0.036  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.039   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.001   0.015   0.009   0.001  -0.016  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.028  -0.000  -0.022  -0.030   0.043   0.023   0.033  -0.047  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.011  -0.024  -0.012  -0.012   0.026   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.002
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.020  -0.025  -0.014  -0.017   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.000  -0.000   0.000  -0.006  -0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000   0.000   0.000  -0.000   0.012   0.001  -0.000  -0.007   0.000   0.000   0.000   0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.019   0.006   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.006   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.615  -0.001  -0.169  -0.387   0.382   0.184   0.421  -0.416  -0.005  -0.012   0.012  -0.106   0.067  -0.031  -0.113
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.106   0.119   0.002   0.003  -0.003   0.070  -0.064   0.020   0.025
 -0.000  -0.387   0.001   0.096   0.228  -0.216  -0.107  -0.248   0.238   0.003   0.007  -0.007   0.040  -0.042  -0.042   0.081
  0.001   0.382  -0.001  -0.107  -0.216   0.242   0.119   0.238  -0.267  -0.003  -0.006   0.007  -0.073   0.030  -0.046  -0.099
  0.000   0.184  -0.000  -0.067  -0.107   0.119   0.074   0.118  -0.133  -0.002  -0.003   0.004  -0.076   0.070  -0.022  -0.027
  0.000   0.421  -0.001  -0.106  -0.248   0.238   0.118   0.270  -0.263  -0.003  -0.008   0.008  -0.043   0.046   0.045  -0.088
 -0.000  -0.416   0.001   0.119   0.238  -0.267  -0.133  -0.263   0.294   0.004   0.008  -0.008   0.079  -0.033   0.050   0.108
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.106   0.001   0.070   0.040  -0.073  -0.076  -0.043   0.079   0.003   0.001  -0.003   0.010  -0.008   0.002   0.017
  0.000   0.067  -0.000  -0.064  -0.042   0.030   0.070   0.046  -0.033  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.011
 -0.000  -0.031   0.000   0.020  -0.042  -0.046  -0.022   0.045   0.050   0.001  -0.002  -0.002   0.002  -0.002  -0.007   0.004
 -0.000  -0.113   0.001   0.025   0.081  -0.099  -0.027  -0.088   0.108   0.001   0.003  -0.004   0.017  -0.011   0.004   0.012
  0.000   0.047  -0.000   0.004  -0.017   0.066  -0.005   0.018  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.003   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.006
  0.001   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0071: real time      0.0071
    FORNL :  cpu time      0.3074: real time      0.3081
    STRESS:  cpu time      2.7119: real time      2.7191
    FORCOR:  cpu time      0.4903: real time      0.4914
    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   992.26027   992.26027   992.26027
  Ewald    3010.35504  -541.04602 -5412.02013  -400.05834   256.84795 -2206.56067
  Hartree 25675.23474 22656.51524 18318.45994  -406.76945   228.36976 -2079.83061
  E(xc)   -4580.17612 -4580.27283 -4578.98750    -0.04190     0.21021    -0.29579
  Local  -44065.55140-37503.53101-28294.43764   804.70344  -484.18973  4283.80158
  n-local   443.04498   429.70566   416.50368     1.17370    -2.41191     3.41696
  augment  3756.37232  3757.36214  3759.76578     0.80629    -0.46219     0.40398
  Kinetic 14769.02022 14790.01544 14798.69642     0.42456     1.52608    -0.99029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56005     1.00888     0.24083     0.23830    -0.10982    -0.05486
  in kB       0.38897     0.70068     0.16726     0.16551    -0.07627    -0.03810
  external pressure =        0.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.89
      direct lattice vectors                 reciprocal lattice vectors
    13.846780520  0.148295956  0.066946861     0.071771937  0.041743142 -0.000008903
    -6.792340835 11.678526438 -0.120783095    -0.000914818  0.085102426  0.000701135
     0.069264943 -0.116068240 14.178516832    -0.000346679  0.000527866  0.070535254

  length of vectors
    13.847736434 13.510679566 14.179161083     0.083028314  0.085110231  0.070538081


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.255E+03 -.223E+03 -.378E+02   -.258E+03 0.222E+03 0.459E+02   0.326E+01 0.685E-01 -.804E+01
   0.203E+03 -.680E+02 0.317E+03   -.202E+03 0.721E+02 -.310E+03   -.143E+01 -.415E+01 -.656E+01
   -.661E+02 -.277E+03 -.203E+03   0.687E+02 0.285E+03 0.210E+03   -.251E+01 -.874E+01 -.706E+01
   -.153E+03 -.195E+03 0.146E+03   0.153E+03 0.197E+03 -.145E+03   0.427E+00 -.205E+01 -.106E+01
   0.300E+03 0.186E+03 -.287E+03   -.299E+03 -.189E+03 0.286E+03   -.834E+00 0.243E+01 0.136E+01
   -.320E+02 -.293E+03 -.228E+03   0.298E+02 0.293E+03 0.228E+03   0.218E+01 0.144E+00 -.302E+00
   0.356E+03 0.606E+02 -.199E+03   -.346E+03 -.700E+02 0.196E+03   -.959E+01 0.947E+01 0.278E+01
   -.138E+03 0.565E+03 0.376E+03   0.128E+03 -.563E+03 -.367E+03   0.104E+02 -.134E+01 -.856E+01
   -.295E+02 0.344E+03 0.281E+03   0.303E+02 -.343E+03 -.279E+03   -.761E+00 -.415E+00 -.179E+01
   -.204E+03 -.171E+03 0.169E+03   0.204E+03 0.163E+03 -.170E+03   0.329E-01 0.741E+01 0.163E+01
   0.246E+02 0.284E+03 0.296E+03   -.153E+02 -.288E+03 -.291E+03   -.933E+01 0.382E+01 -.483E+01
   -.261E+03 0.215E+02 -.281E+03   0.260E+03 -.253E+02 0.274E+03   0.499E+00 0.384E+01 0.692E+01
   0.112E+02 -.271E+03 -.150E+03   -.154E+02 0.267E+03 0.153E+03   0.418E+01 0.403E+01 -.316E+01
   -.736E+02 0.226E+03 0.186E+03   0.689E+02 -.224E+03 -.186E+03   0.475E+01 -.117E+01 -.166E+00
   -.491E+03 -.265E+03 0.226E+03   0.491E+03 0.262E+03 -.229E+03   -.725E+00 0.236E+01 0.355E+01
   0.146E+03 0.459E+03 0.297E+03   -.144E+03 -.464E+03 -.298E+03   -.212E+01 0.467E+01 0.770E+00
   -.239E+03 0.912E+02 -.149E+03   0.237E+03 -.921E+02 0.153E+03   0.191E+01 0.885E+00 -.456E+01
   -.345E+03 0.245E+03 -.327E+03   0.345E+03 -.246E+03 0.321E+03   0.192E+00 0.473E+00 0.551E+01
   0.282E+03 -.652E+02 0.218E+03   -.282E+03 0.684E+02 -.207E+03   0.947E+00 -.318E+01 -.108E+02
   0.339E+03 -.242E+03 0.130E+03   -.339E+03 0.247E+03 -.137E+03   -.236E+00 -.522E+01 0.652E+01
   -.399E+02 -.301E+03 -.162E+03   0.281E+02 0.301E+03 0.165E+03   0.118E+02 0.152E+00 -.328E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.140E+03   0.228E+01 -.803E+01 -.346E+01
   -.272E+02 -.361E+03 -.374E+03   0.318E+02 0.361E+03 0.370E+03   -.459E+01 0.132E+00 0.386E+01
   0.105E+03 0.378E+02 -.532E+02   -.106E+03 -.323E+02 0.527E+02   0.615E+00 -.579E+01 0.447E+00
   0.125E+03 0.113E+03 -.153E+03   -.123E+03 -.118E+03 0.151E+03   -.235E+01 0.506E+01 0.214E+01
   -.433E+02 -.168E+03 -.133E+03   0.474E+02 0.169E+03 0.130E+03   -.415E+01 -.124E+01 0.390E+01
   0.801E+02 -.996E+02 0.991E+02   -.805E+02 0.996E+02 -.963E+02   0.398E+00 -.823E-01 -.286E+01
   0.186E+03 -.834E+02 0.121E+03   -.186E+03 0.838E+02 -.126E+03   -.177E+00 -.455E+00 0.561E+01
   -.723E+02 0.770E+02 -.951E+02   0.740E+02 -.751E+02 0.101E+03   -.180E+01 -.192E+01 -.572E+01
   -.156E+03 0.903E+02 -.149E+03   0.156E+03 -.898E+02 0.148E+03   0.234E+00 -.484E+00 0.986E+00
   -.589E+02 0.956E+02 -.110E+03   0.590E+02 -.966E+02 0.108E+03   0.309E-01 0.112E+01 0.181E+01
   0.746E+02 0.134E+03 0.519E+02   -.782E+02 -.135E+03 -.497E+02   0.375E+01 0.884E+00 -.231E+01
   -.951E+02 -.470E+02 0.791E+02   0.919E+02 0.511E+02 -.776E+02   0.336E+01 -.437E+01 -.157E+01
   -.132E+03 -.466E+02 0.970E+02   0.137E+03 0.442E+02 -.961E+02   -.542E+01 0.262E+01 -.966E+00
   -.160E+03 -.154E+03 0.827E+02   0.161E+03 0.156E+03 -.837E+02   -.926E+00 -.219E+01 0.992E+00
   0.685E+02 -.660E+02 0.123E+03   -.680E+02 0.602E+02 -.128E+03   -.746E+00 0.603E+01 0.516E+01
   0.945E+02 0.751E+02 -.396E+02   -.924E+02 -.762E+02 0.434E+02   -.228E+01 0.114E+01 -.402E+01
   -.114E+03 0.221E+03 -.163E+03   0.149E+03 -.223E+03 0.169E+03   -.348E+02 0.274E+01 -.573E+01
   -.207E+03 0.222E+03 -.100E+03   0.224E+03 -.239E+03 0.976E+02   -.169E+02 0.170E+02 0.292E+01
   0.638E+02 -.133E+03 -.256E+03   -.451E+02 0.143E+03 0.279E+03   -.188E+02 -.998E+01 -.232E+02
   -.109E+03 -.158E+03 0.318E+03   0.130E+03 0.152E+03 -.341E+03   -.210E+02 0.557E+01 0.233E+02
   0.228E+03 0.594E+02 0.293E+03   -.233E+03 -.471E+02 -.320E+03   0.472E+01 -.124E+02 0.272E+02
   0.337E+02 -.457E+02 -.388E+03   -.975E+01 0.566E+02 0.410E+03   -.240E+02 -.109E+02 -.214E+02
   -.993E+02 -.109E+03 0.266E+03   0.129E+03 0.906E+02 -.273E+03   -.299E+02 0.187E+02 0.751E+01
   -.885E+02 -.237E+03 -.218E+03   0.101E+03 0.254E+03 0.222E+03   -.127E+02 -.175E+02 -.481E+01
   0.179E+03 -.216E+03 0.133E+03   -.196E+03 0.232E+03 -.130E+03   0.176E+02 -.166E+02 -.242E+01
   -.109E+03 -.485E+02 0.340E+03   0.104E+03 0.629E+02 -.347E+03   0.532E+01 -.143E+02 0.676E+01
   -.128E+03 -.104E+03 -.342E+03   0.129E+03 0.919E+02 0.363E+03   -.122E+01 0.122E+02 -.209E+02
   0.798E+02 -.683E+02 0.384E+03   -.594E+02 0.540E+02 -.406E+03   -.205E+02 0.143E+02 0.218E+02
   0.797E+02 0.110E+03 -.302E+03   -.101E+03 -.945E+02 0.325E+03   0.218E+02 -.157E+02 -.232E+02
   -.266E+02 0.143E+03 0.261E+03   0.386E+00 -.156E+03 -.278E+03   0.263E+02 0.127E+02 0.174E+02
   0.210E+02 0.118E+03 -.418E+03   -.415E+02 -.110E+03 0.443E+03   0.206E+02 -.769E+01 -.248E+02
   -.194E+03 0.141E+03 0.287E+03   0.190E+03 -.155E+03 -.306E+03   0.447E+01 0.141E+02 0.191E+02
   0.111E+03 0.139E+03 -.309E+03   -.131E+03 -.128E+03 0.330E+03   0.202E+02 -.102E+02 -.203E+02
   -.585E+02 -.238E+01 0.358E+03   0.403E+02 -.134E+02 -.381E+03   0.181E+02 0.158E+02 0.226E+02
   -.577E+02 -.244E+03 0.193E+01   0.471E+02 0.253E+03 0.203E+01   0.106E+02 -.870E+01 -.397E+01
   -.704E+02 -.194E+03 -.121E+03   0.675E+02 0.199E+03 0.131E+03   0.290E+01 -.545E+01 -.981E+01
   0.371E+03 -.507E+02 0.228E+03   -.399E+03 0.370E+02 -.238E+03   0.282E+02 0.138E+02 0.954E+01
   -.160E+03 0.372E+03 -.305E+02   0.186E+03 -.389E+03 0.425E+02   -.258E+02 0.171E+02 -.121E+02
   -.366E+03 -.290E+03 -.501E+02   0.378E+03 0.316E+03 0.648E+02   -.122E+02 -.262E+02 -.147E+02
   0.378E+03 0.432E+02 0.472E+02   -.405E+03 -.655E+02 -.415E+02   0.277E+02 0.223E+02 -.561E+01
   -.195E+03 0.246E+03 0.159E+03   0.232E+03 -.251E+03 -.164E+03   -.378E+02 0.537E+01 0.502E+01
   0.446E+03 -.364E+02 -.182E+03   -.467E+03 0.353E+02 0.196E+03   0.210E+02 0.113E+01 -.137E+02
   -.125E+02 0.432E+03 -.104E+03   0.313E+02 -.450E+03 0.127E+03   -.188E+02 0.186E+02 -.227E+02
   0.821E+02 -.395E+03 0.101E+02   -.105E+03 0.411E+03 -.258E+02   0.235E+02 -.156E+02 0.157E+02
   -.377E+03 0.781E+02 0.184E+02   0.403E+03 -.649E+02 -.320E+02   -.259E+02 -.133E+02 0.137E+02
   0.212E+03 -.347E+03 -.219E+02   -.244E+03 0.362E+03 0.149E+02   0.323E+02 -.145E+02 0.708E+01
   0.488E+02 -.332E+03 0.121E+03   -.730E+02 0.346E+03 -.144E+03   0.244E+02 -.132E+02 0.231E+02
   -.309E+03 -.148E+03 -.228E+03   0.326E+03 0.181E+03 0.234E+03   -.172E+02 -.334E+02 -.626E+01
   -.378E+03 0.548E+02 -.555E+02   0.405E+03 -.368E+02 0.445E+02   -.277E+02 -.180E+02 0.110E+02
   0.337E+03 0.315E+03 -.141E+03   -.341E+03 -.347E+03 0.138E+03   0.349E+01 0.320E+02 0.241E+01
   0.589E+02 0.205E+03 0.132E+03   -.574E+02 -.210E+03 -.140E+03   -.149E+01 0.509E+01 0.875E+01
   0.238E+02 0.208E+03 0.197E+03   -.438E+02 -.199E+03 -.197E+03   0.201E+02 -.901E+01 -.299E+00
   -.100E+03 -.234E+03 -.387E+03   0.111E+03 0.242E+03 0.407E+03   -.103E+02 -.820E+01 -.201E+02
   -.741E+02 -.320E+03 -.382E+03   0.767E+02 0.334E+03 0.402E+03   -.259E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.321E+03   0.270E+02 -.167E+02 -.241E+02
   -.999E+01 0.192E+03 0.297E+03   -.145E+02 -.200E+03 -.322E+03   0.246E+02 0.828E+01 0.242E+02
   -.267E+02 -.221E+03 0.377E+03   0.329E+02 0.219E+03 -.408E+03   -.628E+01 0.184E+01 0.308E+02
   0.706E+02 0.246E+03 -.462E+03   -.758E+02 -.243E+03 0.493E+03   0.516E+01 -.234E+01 -.307E+02
   0.577E+02 0.322E+03 0.394E+03   -.605E+02 -.336E+03 -.412E+03   0.287E+01 0.136E+02 0.176E+02
   0.282E+03 0.112E+02 -.270E+03   -.290E+03 -.360E+02 0.293E+03   0.800E+01 0.249E+02 -.227E+02
   -.138E+03 -.124E+03 0.344E+03   0.157E+03 0.100E+03 -.365E+03   -.193E+02 0.237E+02 0.212E+02
   -.288E+03 -.258E+03 0.374E+03   0.311E+03 0.250E+03 -.401E+03   -.234E+02 0.794E+01 0.270E+02
   0.855E+01 -.205E+03 -.418E+03   0.158E+02 0.208E+03 0.444E+03   -.244E+02 -.330E+01 -.265E+02
   0.108E+03 0.399E+03 0.498E+03   -.118E+03 -.412E+03 -.521E+03   0.957E+01 0.129E+02 0.231E+02
   0.216E+03 -.480E+02 0.278E+03   -.213E+03 0.724E+02 -.293E+03   -.295E+01 -.245E+02 0.145E+02
   -.172E+03 0.439E+02 -.331E+03   0.170E+03 -.660E+02 0.355E+03   0.208E+01 0.222E+02 -.244E+02
   0.317E+03 -.102E+03 0.308E+03   -.313E+03 0.127E+03 -.321E+03   -.388E+01 -.260E+02 0.136E+02
   0.178E+03 0.932E+02 0.353E+03   -.175E+03 -.823E+02 -.373E+03   -.338E+01 -.109E+02 0.192E+02
   -.169E+03 0.159E+02 -.313E+03   0.160E+03 -.401E+02 0.327E+03   0.934E+01 0.243E+02 -.140E+02
   -.301E+03 0.934E+02 -.340E+03   0.299E+03 -.118E+03 0.353E+03   0.123E+01 0.248E+02 -.129E+02
   0.178E+03 -.379E+03 0.154E+02   -.187E+03 0.399E+03 -.117E+02   0.957E+01 -.198E+02 -.373E+01
   0.163E+03 -.442E+03 0.511E+02   -.168E+03 0.465E+03 -.544E+02   0.511E+01 -.223E+02 0.332E+01
   0.771E+02 0.214E+03 -.462E+02   -.754E+02 -.221E+03 0.234E+02   -.172E+01 0.766E+01 0.229E+02
   -.125E+03 0.806E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.561E+01 0.246E+01 0.415E+01
   0.195E+03 0.308E+03 -.123E+03   -.201E+03 -.309E+03 0.980E+02   0.517E+01 0.469E+00 0.255E+02
   0.350E+03 0.338E+03 0.971E+02   -.369E+03 -.353E+03 -.107E+03   0.186E+02 0.146E+02 0.104E+02
   -.330E+03 -.707E+02 -.306E+02   0.352E+03 0.831E+02 0.784E+01   -.219E+02 -.123E+02 0.229E+02
   -.441E+03 -.684E+02 -.889E+02   0.457E+03 0.790E+02 0.663E+02   -.161E+02 -.107E+02 0.226E+02
   0.127E+03 -.369E+03 -.952E+02   -.134E+03 0.386E+03 0.692E+02   0.667E+01 -.170E+02 0.260E+02
   0.303E+03 0.682E+02 0.452E+02   -.319E+03 -.814E+02 -.198E+02   0.155E+02 0.132E+02 -.255E+02
   -.896E+02 0.234E+03 0.274E+02   0.955E+02 -.240E+03 -.209E+01   -.592E+01 0.625E+01 -.254E+02
   0.431E+03 0.421E+02 0.138E+03   -.450E+03 -.487E+02 -.132E+03   0.194E+02 0.664E+01 -.576E+01
   0.318E+03 -.168E+02 0.639E+02   -.349E+03 0.192E+02 -.677E+02   0.321E+02 -.243E+01 0.372E+01
   -.263E+03 0.475E+03 -.796E+02   0.274E+03 -.500E+03 0.883E+02   -.110E+02 0.251E+02 -.875E+01
   -.237E+03 0.523E+03 -.847E+02   0.245E+03 -.544E+03 0.921E+02   -.862E+01 0.212E+02 -.741E+01
   -.185E+03 -.202E+03 0.768E+02   0.197E+03 0.206E+03 -.526E+02   -.124E+02 -.382E+01 -.244E+02
   -.176E+03 -.264E+03 0.783E+02   0.181E+03 0.280E+03 -.553E+02   -.509E+01 -.157E+02 -.231E+02
   -.136E+03 -.308E+03 0.982E+01   0.134E+03 0.306E+03 0.102E+02   0.239E+01 0.255E+01 -.201E+02
 -----------------------------------------------------------------------------------------------
   -.184E+02 -.152E+02 0.255E+02   -.540E-12 -.625E-12 -.107E-13   0.185E+02 0.156E+02 -.254E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01556      3.91723      4.11689         0.012109     -0.042642      0.057537
     -1.27801      2.56439     12.49474         0.025212      0.001234      0.077710
     12.26393      2.86561      1.46508         0.050491     -0.015393     -0.023319
      3.13436      7.71947      7.85154         0.021261      0.004767     -0.017443
      4.06122      3.90030      6.25488         0.034879     -0.015442      0.017724
     -1.22508     10.38000     10.95717         0.009895     -0.010718      0.013885
      5.19759      9.18236      1.39921        -0.000777      0.030160     -0.032624
      8.35952      1.45485      3.06861         0.005022      0.000095     -0.004960
      8.67221      8.89553     12.79309         0.007712      0.009158     -0.010844
     -3.70028     11.37728     12.80783         0.004174     -0.007473     -0.013974
      5.60133      8.83210     12.55958         0.006530     -0.008228      0.008730
      8.36949      9.21550      1.50862        -0.001414      0.008268     -0.015207
      1.51592      2.74368      1.63911        -0.010061      0.011301     -0.015338
     -1.36581      5.14150      7.68991        -0.001931     -0.001677     -0.012439
      9.87943      4.18539      3.21847        -0.027942      0.036597      0.002605
      5.36784      1.31787      3.08031        -0.001873     -0.010398     -0.008486
      1.74868      5.07369     11.00019         0.011168     -0.019121      0.010406
      8.64269      1.18448      6.14181        -0.005537     -0.002960     -0.016780
     -1.37454     10.49840      7.89419        -0.002928     -0.005802      0.006384
      5.35981      6.78483      3.26395        -0.006436     -0.014421      0.025768
      1.78631     10.48754     10.94190        -0.009651     -0.004528      0.014355
     -2.71452      7.76118     10.84814         0.006571     -0.000592     -0.002921
      8.57411      6.49234      6.44297        -0.008392      0.013291     -0.014391
     -1.33314      5.06086     10.91694         0.034031      0.028983     -0.011316
      5.57206      1.33770      6.31428        -0.005506      0.023595     -0.058816
      5.51370      6.61017      6.46996         0.069963      0.064858     -0.010734
     -2.91696      7.73802      7.70923         0.004438     -0.022851      0.004428
      3.79935      4.02198      3.15594         0.004725     -0.028027     -0.039022
      3.21390      7.76480     11.01320        -0.026306      0.020203      0.021997
     10.19269      3.93040      6.34461         0.003608      0.023905      0.021942
      3.00637      0.05933      1.79982         0.077740      0.009294     -0.029965
      1.73284      5.05671      7.74702        -0.021464      0.018502     -0.002889
      1.74542     10.33611      7.72212         0.005681     -0.022477      0.030783
      1.80176      2.49798     12.61993         0.009803      0.016819      0.006650
      8.39047      6.75062      3.23087         0.099998     -0.056466      0.006626
     11.02542      0.02661     12.48176        -0.144338     -0.018584      0.004818
     10.73266      0.29278      1.31360        -0.053037      0.044805     -0.030193
     11.96351      1.18656      1.45471         0.037271      0.005405      0.004641
     -1.31033      8.75700     10.79237         0.009953     -0.008356     -0.002771
      0.08681      5.25783     11.45001        -0.035606     -0.011060     -0.002627
     -1.89571      6.70095      7.16460        -0.007798      0.005507     -0.011223
      2.28294      6.44746      7.27590        -0.009226     -0.021650     -0.010882
      7.01620      1.52336      6.74338         0.002705     -0.017990      0.019836
      5.20098     10.58163     12.25244         0.027741     -0.036903     -0.010389
      6.69385      9.68088      1.56447        -0.004195      0.047619      0.004096
     -5.07882     10.36960     12.86821        -0.005356     -0.006553      0.016098
      8.52043      3.07560      3.13039        -0.047754      0.056056     -0.001151
      4.87652      5.21688      6.75445        -0.040417     -0.059189      0.010502
      4.70456      2.91403      2.65223        -0.001043      0.030671      0.009250
      2.35582      8.90804     11.49465         0.024310     -0.022072      0.003416
      0.29342     10.10375      7.38210        -0.005561     -0.002526     -0.014787
      9.20802      4.94545      6.94932         0.031063     -0.008246      0.015101
      0.28621      2.28232     12.20393        -0.033292     -0.013175     -0.038052
      2.06337      1.20990      2.19966        -0.019662      0.008533      0.020488
      6.97354      6.39603      2.73507        -0.057074     -0.045298     -0.010638
     11.09968      3.56058      2.22957        -0.026576     -0.008691     -0.001769
     -2.32665     10.91643     11.96195        -0.004827     -0.014948      0.004076
     -1.83463      3.66796     11.44716        -0.018624     -0.003410     -0.006758
     11.53594      4.01657      7.07847         0.007257     -0.016982     -0.003851
      4.67226      7.58586      7.35619        -0.009750      0.007900      0.014242
      4.92968      0.12531      6.93148        -0.029410     -0.032704      0.028272
      4.67015      7.94889     11.31858         0.015405     -0.012839      0.004820
      4.70815      8.17506      2.53927         0.014176      0.022157      0.017884
      4.22625      0.08543      2.72744        -0.019974     -0.010845     -0.020979
     -4.23253      7.60819      6.93052        -0.001081      0.016942      0.000984
      2.32640      3.65562     11.77568         0.006022      0.004028     -0.004796
      2.41783      3.94807      2.54746         0.020543      0.010699     -0.016147
      3.02671     11.63713     11.47265         0.045604      0.022155      0.027113
      8.74739      8.16961      2.89005        -0.034874      0.023111     -0.013486
      2.37561     11.48448      6.97092         0.007104      0.006322     -0.016142
      2.63597      3.99305      7.08569         0.010988     -0.008556     -0.009395
     -4.07517      8.20871     11.70402        -0.008024      0.009990      0.009888
      9.51154      0.89108      1.96745         0.006204      0.037641     -0.011428
     -0.14270      2.93032      1.98117        -0.004239      0.000804      0.019911
      0.24672     10.81539     11.48920        -0.005347     -0.010407      0.018961
     -2.26142      6.11544     11.41568        -0.000545     -0.012202      0.010484
      0.33636      4.90996      7.21955         0.018909     -0.001919     -0.004451
      2.51994      9.04868      7.20881        -0.007899      0.020456     -0.008416
      4.76913      2.59103      6.85601        -0.026362      0.022645     -0.003499
      7.20602      8.51196     12.22811        -0.005625      0.009314     -0.013485
      4.21053     10.58028      1.68462        -0.020159     -0.015150      0.028669
      2.53822      1.25979     12.25299         0.013412     -0.027248     -0.028876
      9.38052      5.74748      2.64311        -0.021576      0.037953      0.010421
      6.90545      6.64833      7.02670        -0.018510     -0.001679      0.002901
      6.94423      1.07075      2.46280         0.001246      0.009952     -0.020344
     -2.35924      9.12835      7.46302         0.006286      0.003460      0.001487
      2.69168      6.43000     11.50803         0.001151      0.002000      0.008308
      4.36312      5.39569      2.92657         0.020220      0.007941      0.003027
     11.74432      1.35599     12.19047         0.022729      0.036120     -0.023112
     -4.49723     10.43287      1.88329        -0.003142     -0.029132     -0.012354
      9.66432      2.52141      6.54823         0.003158     -0.003135      0.035274
     -1.57992      2.99202     13.98898         0.025909     -0.019625     -0.035380
     -1.42153     11.03994      9.48294         0.010689      0.002268      0.003679
     -1.29690      4.93372      9.40598        -0.003105     -0.007858      0.023319
      3.06966      7.69820      9.43872        -0.003063     -0.003156      0.022481
      5.41059      1.34330      4.82247        -0.007058     -0.026321      0.028288
      4.87575      8.58752     14.10200         0.013034      0.033327      0.054762
      3.49493      0.29216      0.37866        -0.010191      0.018804      0.029206
     10.43429      4.25591      4.87604         0.002880     -0.023706     -0.008774
      5.32886      7.00603      5.03832         0.003043     -0.009014     -0.008694
     -3.18324      7.42876      9.16575         0.001940     -0.009689     -0.001223
      1.86371      4.94500      9.24361         0.007096     -0.002141     -0.002030
      3.58853      3.84164      4.72270        -0.020102      0.009804     -0.013929
     10.41843      0.14328     13.95489         0.011066      0.009467     -0.024914
      8.80946      8.37985      0.09102        -0.011402     -0.022937      0.001358
      8.70700      0.79035      4.47603         0.012988      0.023463     -0.013945
      2.02661     10.44149      9.20181        -0.008332     -0.000998     -0.032456
      1.83672      2.87282     14.08995        -0.020231     -0.025039     -0.004496
      8.39606      6.59277      4.75175        -0.002509     -0.007197     -0.006279
 -----------------------------------------------------------------------------------
    total drift:                                0.136919      0.435412      0.135905


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77243597 eV

  energy  without entropy=    -1005.77243597  energy(sigma->0) =    -1005.77243597
 
 d Force = 0.2457288E-02[ 0.517E-03, 0.440E-02]  d Energy = 0.2489516E-02-0.322E-04
 d Force =-0.7290510E+01[-0.727E+01,-0.731E+01]  d Ewald  =-0.6856764E+01-0.434E+00


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


    POTLOK:  cpu time      2.2794: real time      2.2880


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


 stress matrix after NEB project (eV)
      0.56005      0.23682     -0.05486
      0.23830      1.00888     -0.11060
     -0.05585     -0.10982      0.24083
  FORCES: max atom, RMS     0.145609    0.040505
  FORCE total and by dimension    0.422889    0.144338
  Stress total and by dimension    1.238057    1.008880
 Conjugate gradient step on ions:
 trial-energy change:   -0.002490  1 .order   -0.002324   -0.004396   -0.000252
  (g-gl).g = 0.509E-02      g.g   = 0.516E-02  gl.gl    = 0.146E-01
 g(Force)  = 0.514E-02   g(Stress)= 0.245E-04 ortho     = 0.751E-04
 gamma     =   0.34774
 trial     =   0.84733
 opt step  =   0.88852  (harmonic =   0.89887) maximal distance =0.01079926
 next E    = -1005.772442   (d E  =  -0.00250)


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


    WAVPRE:  cpu time      0.0174: real time      0.0175
    FEWALD:  cpu time      0.0017: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46690.73 KBytes
  max/ min on nodes  :       1763.47       1017.68

    ORTHCH:  cpu time      0.1640: real time      0.1644
    POTLOK:  cpu time      2.2376: real time      2.2434
    EDDIAG:  cpu time      0.4939: real time      0.4953
     LOOP+:  cpu time    180.5219: real time    181.0128


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      3.0108: real time      3.0187
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.0178: real time      3.0257

 eigenvalue-minimisations  :  3390
 total energy-change (2. order) :-0.2378273E-04  (-0.1413533E-02)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2295992 magnetization       0.0166593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66651.07164035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65551482
  PAW double counting   =     84688.53237260   -92122.88779822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52615581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77245620 eV

  energy without entropy =    -1005.77245620  energy(sigma->0) =    -1005.77245620


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




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


    TRIAL :  cpu time      2.4698: real time      2.4768
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4706: real time      2.4782

 eigenvalue-minimisations  :  2570
 total energy-change (2. order) :-0.3851159E-04  (-0.3851235E-04)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2295992 magnetization       0.0166593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66651.07164035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65551482
  PAW double counting   =     84688.53237260   -92122.88779822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52619432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77249471 eV

  energy without entropy =    -1005.77249471  energy(sigma->0) =    -1005.77249471


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




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


    TRIAL :  cpu time      2.0049: real time      2.0101
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.0061: real time      2.0115

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.3867812E-05  (-0.3867139E-05)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2295992 magnetization       0.0166593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66651.07164035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65551482
  PAW double counting   =     84688.53237260   -92122.88779822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52619819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77249857 eV

  energy without entropy =    -1005.77249857  energy(sigma->0) =    -1005.77249857


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    TRIAL :  cpu time      1.9223: real time      1.9274
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.9237: real time      1.9290

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.6695191E-06  (-0.6698263E-06)
 number of electron     771.0000047 magnetization       1.0000000
 augmentation part      164.2295992 magnetization       0.0166593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66651.07164035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65551482
  PAW double counting   =     84688.53237260   -92122.88779822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52619886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77249924 eV

  energy without entropy =    -1005.77249924  energy(sigma->0) =    -1005.77249924


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




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


    TRIAL :  cpu time      1.8417: real time      1.8465
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      1.9879: real time      1.9935

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.1608714E-06  (-0.1600025E-06)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2166786 magnetization       0.0166151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66651.07164035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65551482
  PAW double counting   =     84688.53237260   -92122.88779822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52619902
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77249940 eV

  energy without entropy =    -1005.77249940  energy(sigma->0) =    -1005.77249940


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




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4630
    SETDIJ:  cpu time      1.8178: real time      1.8223
    TRIAL :  cpu time      1.8034: real time      1.8084
    CORREC:  cpu time      3.1283: real time      3.1365
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3507: real time      7.3706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3138107E-04  (-0.1086472E-04)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2176499 magnetization       0.0166341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66650.54093110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.63723758
  PAW double counting   =     84689.01437572   -92122.89645140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.51201236
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77253079 eV

  energy without entropy =    -1005.77253079  energy(sigma->0) =    -1005.77253079


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




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5223: real time      0.5238
    SETDIJ:  cpu time      1.7771: real time      1.7816
    TRIAL :  cpu time      1.8016: real time      1.8067
    CORREC:  cpu time      2.6121: real time      2.6186
    EDDIAG:  cpu time      0.5210: real time      0.5225
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.3781: real time      7.3977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9156691E-05  ( 0.4632202E-05)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2186463 magnetization       0.0166658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.28243004
  Ewald energy   TEWEN  =     -2942.03402088
  -Hartree energ DENC   =    -66650.70322772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.64365761
  PAW double counting   =     84689.18182217   -92123.14990423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.27013854
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77253994 eV

  energy without entropy =    -1005.77253994  energy(sigma->0) =    -1005.77253994


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


  average scaling for gradient   0.8645


 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 -86.6973       2 -54.2668       3 -52.8987       4 -54.9393       5 -54.9404
       6 -50.6988       7 -52.0374       8 -52.7665       9 -50.2902      10-103.8814
      11-104.7720      12-104.0282      13-105.4053      14-106.1417      15-105.1902
      16-105.3692      17-106.4208      18-105.6592      19-105.1201      20-105.6238
      21-105.4535      22-104.1464      23-105.8629      24 -85.3586      25 -85.3384
      26 -86.3232      27 -84.5805      28 -85.5080      29 -85.5748      30 -84.9176
      31 -84.0026      32 -86.5228      33 -85.5112      34 -85.2110      35 -84.4356
      36 -86.1402      37 -86.3827      38-126.5172      39-122.8530      40-125.6770
      41-125.0804      42-127.3424      43-125.4560      44-125.7157      45-123.4141
      46-122.5210      47-124.9420      48-127.2222      49-125.5369      50-125.5223
      51-125.4583      52-125.1891      53-126.3874      54-124.5411      55-124.9446
      56-124.3140      57-122.6635      58-126.4226      59-125.2145      60-127.1114
      61-125.2198      62-125.3586      63-123.8215      64-124.4320      65-124.9211
      66-125.5028      67-125.3614      68-125.8423      69-124.3779      70-125.5068
      71-127.0770      72-122.5438      73-126.5489      74-124.2611      75-123.1012
      76-124.9933      77-126.2658      78-126.7548      79-126.6080      80-122.6970
      81-126.2252      82-124.8126      83-124.7232      84-126.0691      85-124.0768
      86-124.8792      87-125.7970      88-125.5395      89-126.9389      90-124.2132
      91-125.2299      92-125.6950      93-122.9799      94-125.6761      95-126.9797
      96-125.4211      97-123.6540      98-124.1608      99-125.1186     100-126.1112
     101-124.5372     102-126.5156     103-126.7959     104-127.3931     105-122.3267
     106-124.2494     107-125.6212     108-125.4121     109-125.0138
 
 
 
 E-fermi :   1.3122     XC(G=0):  -6.6096     alpha+bet : -6.0962

 Fermi energy:         1.3121641279

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9011      1.00000
      2    -140.8850      1.00000
      3    -140.2150      1.00000
      4    -138.8331      1.00000
      5    -138.7069      1.00000
      6    -137.9727      1.00000
      7    -136.6321      1.00000
      8    -136.2225      1.00000
      9    -114.0317      1.00000
     10    -107.2450      1.00000
     11    -106.9659      1.00000
     12    -106.6861      1.00000
     13    -106.4853      1.00000
     14    -106.4472      1.00000
     15    -106.2747      1.00000
     16    -106.2286      1.00000
     17    -106.1909      1.00000
     18    -106.0147      1.00000
     19    -105.9446      1.00000
     20    -105.5943      1.00000
     21    -104.9708      1.00000
     22    -104.8509      1.00000
     23    -104.7036      1.00000
     24     -95.1418      1.00000
     25     -95.1237      1.00000
     26     -95.1213      1.00000
     27     -95.1075      1.00000
     28     -95.0996      1.00000
     29     -95.0820      1.00000
     30     -94.4527      1.00000
     31     -94.4378      1.00000
     32     -94.4084      1.00000
     33     -93.1045      1.00000
     34     -93.0442      1.00000
     35     -92.9903      1.00000
     36     -92.9863      1.00000
     37     -92.9071      1.00000
     38     -92.8728      1.00000
     39     -92.2633      1.00000
     40     -92.1539      1.00000
     41     -92.1460      1.00000
     42     -90.8561      1.00000
     43     -90.8457      1.00000
     44     -90.8381      1.00000
     45     -90.4423      1.00000
     46     -90.4364      1.00000
     47     -90.4271      1.00000
     48     -69.9729      1.00000
     49     -69.9565      1.00000
     50     -69.8889      1.00000
     51     -67.0020      1.00000
     52     -66.9688      1.00000
     53     -66.9511      1.00000
     54     -66.7259      1.00000
     55     -66.6823      1.00000
     56     -66.6760      1.00000
     57     -66.4408      1.00000
     58     -66.4107      1.00000
     59     -66.3944      1.00000
     60     -66.2387      1.00000
     61     -66.2172      1.00000
     62     -66.2137      1.00000
     63     -66.1879      1.00000
     64     -66.1810      1.00000
     65     -66.1311      1.00000
     66     -66.0340      1.00000
     67     -66.0305      1.00000
     68     -65.9767      1.00000
     69     -65.9658      1.00000
     70     -65.9621      1.00000
     71     -65.9440      1.00000
     72     -65.9303      1.00000
     73     -65.9247      1.00000
     74     -65.8728      1.00000
     75     -65.7546      1.00000
     76     -65.7435      1.00000
     77     -65.7303      1.00000
     78     -65.7074      1.00000
     79     -65.6817      1.00000
     80     -65.6278      1.00000
     81     -65.3761      1.00000
     82     -65.3341      1.00000
     83     -65.2561      1.00000
     84     -64.7431      1.00000
     85     -64.7090      1.00000
     86     -64.6424      1.00000
     87     -64.6174      1.00000
     88     -64.5810      1.00000
     89     -64.5391      1.00000
     90     -64.4787      1.00000
     91     -64.4347      1.00000
     92     -64.3814      1.00000
     93     -26.0533      1.00000
     94     -26.0475      1.00000
     95     -25.6605      1.00000
     96     -25.1964      1.00000
     97     -25.0841      1.00000
     98     -24.9820      1.00000
     99     -24.9009      1.00000
    100     -24.8608      1.00000
    101     -24.7504      1.00000
    102     -24.5610      1.00000
    103     -24.1993      1.00000
    104     -24.1846      1.00000
    105     -23.8597      1.00000
    106     -23.8317      1.00000
    107     -23.7985      1.00000
    108     -23.6967      1.00000
    109     -23.6026      1.00000
    110     -23.4225      1.00000
    111     -23.4007      1.00000
    112     -23.2437      1.00000
    113     -23.2101      1.00000
    114     -23.1847      1.00000
    115     -23.0940      1.00000
    116     -23.0587      1.00000
    117     -23.0047      1.00000
    118     -22.9401      1.00000
    119     -22.8721      1.00000
    120     -22.8245      1.00000
    121     -22.8102      1.00000
    122     -22.5897      1.00000
    123     -22.5400      1.00000
    124     -22.3988      1.00000
    125     -22.3653      1.00000
    126     -22.2660      1.00000
    127     -22.2350      1.00000
    128     -22.2245      1.00000
    129     -22.1843      1.00000
    130     -22.1313      1.00000
    131     -22.0850      1.00000
    132     -22.0346      1.00000
    133     -21.9919      1.00000
    134     -21.9378      1.00000
    135     -21.9319      1.00000
    136     -21.8187      1.00000
    137     -21.8087      1.00000
    138     -21.7842      1.00000
    139     -21.7309      1.00000
    140     -21.5815      1.00000
    141     -21.5169      1.00000
    142     -21.4889      1.00000
    143     -21.4331      1.00000
    144     -21.3743      1.00000
    145     -21.2532      1.00000
    146     -21.2205      1.00000
    147     -21.0903      1.00000
    148     -20.9945      1.00000
    149     -20.9413      1.00000
    150     -20.8317      1.00000
    151     -20.7269      1.00000
    152     -20.6821      1.00000
    153     -20.5154      1.00000
    154     -20.3605      1.00000
    155     -20.2790      1.00000
    156     -19.9757      1.00000
    157     -19.8720      1.00000
    158     -19.6325      1.00000
    159     -19.2043      1.00000
    160     -19.0275      1.00000
    161     -18.8984      1.00000
    162     -18.7835      1.00000
    163     -18.6477      1.00000
    164     -18.5051      1.00000
    165     -14.6040      1.00000
    166     -14.5383      1.00000
    167     -13.7145      1.00000
    168     -13.4427      1.00000
    169     -13.3366      1.00000
    170     -12.7186      1.00000
    171     -12.5272      1.00000
    172     -12.4270      1.00000
    173     -12.3789      1.00000
    174     -12.1280      1.00000
    175     -11.7665      1.00000
    176     -11.7040      1.00000
    177     -11.5863      1.00000
    178     -11.3633      1.00000
    179     -11.2637      1.00000
    180     -11.1614      1.00000
    181     -11.1055      1.00000
    182     -10.9818      1.00000
    183     -10.7685      1.00000
    184     -10.7333      1.00000
    185     -10.5947      1.00000
    186     -10.4743      1.00000
    187     -10.3372      1.00000
    188     -10.2132      1.00000
    189     -10.0955      1.00000
    190     -10.0676      1.00000
    191      -9.9441      1.00000
    192      -9.8830      1.00000
    193      -9.8276      1.00000
    194      -9.7775      1.00000
    195      -9.7430      1.00000
    196      -9.6955      1.00000
    197      -9.5968      1.00000
    198      -9.4645      1.00000
    199      -9.4003      1.00000
    200      -9.3347      1.00000
    201      -9.2355      1.00000
    202      -9.1455      1.00000
    203      -9.0207      1.00000
    204      -8.9248      1.00000
    205      -8.9102      1.00000
    206      -8.8384      1.00000
    207      -8.8236      1.00000
    208      -8.7561      1.00000
    209      -8.7195      1.00000
    210      -8.6235      1.00000
    211      -8.5752      1.00000
    212      -8.5064      1.00000
    213      -8.4777      1.00000
    214      -8.4400      1.00000
    215      -8.3520      1.00000
    216      -8.2911      1.00000
    217      -8.2498      1.00000
    218      -8.1479      1.00000
    219      -8.0346      1.00000
    220      -8.0111      1.00000
    221      -7.9695      1.00000
    222      -7.9569      1.00000
    223      -7.8467      1.00000
    224      -7.7992      1.00000
    225      -7.7075      1.00000
    226      -7.6941      1.00000
    227      -7.6069      1.00000
    228      -7.5128      1.00000
    229      -7.4450      1.00000
    230      -7.4089      1.00000
    231      -7.3820      1.00000
    232      -7.3394      1.00000
    233      -7.3213      1.00000
    234      -7.2390      1.00000
    235      -7.1516      1.00000
    236      -7.1221      1.00000
    237      -7.0983      1.00000
    238      -6.9803      1.00000
    239      -6.9121      1.00000
    240      -6.8462      1.00000
    241      -6.7979      1.00000
    242      -6.7584      1.00000
    243      -6.7536      1.00000
    244      -6.7230      1.00000
    245      -6.6957      1.00000
    246      -6.6516      1.00000
    247      -6.5801      1.00000
    248      -6.5677      1.00000
    249      -6.5406      1.00000
    250      -6.4694      1.00000
    251      -6.4275      1.00000
    252      -6.3434      1.00000
    253      -6.3042      1.00000
    254      -6.2875      1.00000
    255      -6.2653      1.00000
    256      -6.2197      1.00000
    257      -6.1710      1.00000
    258      -6.1575      1.00000
    259      -6.1189      1.00000
    260      -6.0715      1.00000
    261      -6.0542      1.00000
    262      -6.0163      1.00000
    263      -6.0078      1.00000
    264      -5.9824      1.00000
    265      -5.9565      1.00000
    266      -5.9270      1.00000
    267      -5.8745      1.00000
    268      -5.8642      1.00000
    269      -5.8218      1.00000
    270      -5.8044      1.00000
    271      -5.7475      1.00000
    272      -5.7041      1.00000
    273      -5.6945      1.00000
    274      -5.6715      1.00000
    275      -5.6412      1.00000
    276      -5.5896      1.00000
    277      -5.5846      1.00000
    278      -5.5647      1.00000
    279      -5.5457      1.00000
    280      -5.5111      1.00000
    281      -5.4607      1.00000
    282      -5.4361      1.00000
    283      -5.4176      1.00000
    284      -5.4070      1.00000
    285      -5.3599      1.00000
    286      -5.3146      1.00000
    287      -5.3026      1.00000
    288      -5.2596      1.00000
    289      -5.2436      1.00000
    290      -5.2156      1.00000
    291      -5.2048      1.00000
    292      -5.1945      1.00000
    293      -5.1463      1.00000
    294      -5.1333      1.00000
    295      -5.1052      1.00000
    296      -5.0920      1.00000
    297      -5.0452      1.00000
    298      -5.0108      1.00000
    299      -4.9968      1.00000
    300      -4.9827      1.00000
    301      -4.9711      1.00000
    302      -4.9382      1.00000
    303      -4.9138      1.00000
    304      -4.8938      1.00000
    305      -4.8581      1.00000
    306      -4.8447      1.00000
    307      -4.8221      1.00000
    308      -4.7357      1.00000
    309      -4.7281      1.00000
    310      -4.6864      1.00000
    311      -4.6672      1.00000
    312      -4.6326      1.00000
    313      -4.5869      1.00000
    314      -4.5680      1.00000
    315      -4.5588      1.00000
    316      -4.5292      1.00000
    317      -4.5193      1.00000
    318      -4.4744      1.00000
    319      -4.4455      1.00000
    320      -4.4056      1.00000
    321      -4.3978      1.00000
    322      -4.3529      1.00000
    323      -4.3095      1.00000
    324      -4.2738      1.00000
    325      -4.2464      1.00000
    326      -4.2293      1.00000
    327      -4.2136      1.00000
    328      -4.2005      1.00000
    329      -4.1604      1.00000
    330      -4.1380      1.00000
    331      -4.0497      1.00000
    332      -4.0420      1.00000
    333      -3.9780      1.00000
    334      -3.9662      1.00000
    335      -3.9441      1.00000
    336      -3.8958      1.00000
    337      -3.8613      1.00000
    338      -3.8223      1.00000
    339      -3.8005      1.00000
    340      -3.7786      1.00000
    341      -3.7689      1.00000
    342      -3.7376      1.00000
    343      -3.7284      1.00000
    344      -3.6668      1.00000
    345      -3.6138      1.00000
    346      -3.5890      1.00000
    347      -3.5609      1.00000
    348      -3.5448      1.00000
    349      -3.5083      1.00000
    350      -3.4285      1.00000
    351      -3.3213      1.00000
    352      -3.3058      1.00000
    353      -3.2692      1.00000
    354      -3.2511      1.00000
    355      -3.2043      1.00000
    356      -3.1929      1.00000
    357      -3.1640      1.00000
    358      -3.1508      1.00000
    359      -3.0870      1.00000
    360      -3.0203      1.00000
    361      -2.9520      1.00000
    362      -2.9273      1.00000
    363      -2.8916      1.00000
    364      -2.8529      1.00000
    365      -2.8024      1.00000
    366      -2.7793      1.00000
    367      -2.7229      1.00000
    368      -2.6865      1.00000
    369      -2.5780      1.00000
    370      -2.5539      1.00000
    371      -2.4970      1.00000
    372      -2.3410      1.00000
    373      -2.3071      1.00000
    374      -2.1741      1.00000
    375      -1.7844      1.00000
    376      -1.6695      1.00000
    377      -1.6279      1.00000
    378      -1.4570      1.00000
    379      -1.3101      1.00000
    380      -1.1614      1.00000
    381      -0.6429      1.00000
    382      -0.6068      1.00000
    383      -0.5594      1.00000
    384      -0.4853      1.00000
    385      -0.3972      1.00000
    386       0.6021      1.00000
    387       3.3658      0.00000
    388       4.0437      0.00000
    389       4.2965      0.00000
    390       4.4327      0.00000
    391       4.5305      0.00000
    392       4.6201      0.00000
    393       4.7160      0.00000
    394       5.0318      0.00000
    395       5.1152      0.00000
    396       5.1749      0.00000
    397       5.2457      0.00000
    398       5.3448      0.00000
    399       5.3925      0.00000
    400       5.4650      0.00000
    401       5.5431      0.00000
    402       5.5648      0.00000
    403       5.6093      0.00000
    404       5.6790      0.00000
    405       5.7480      0.00000
    406       5.7502      0.00000
    407       5.7804      0.00000
    408       5.8327      0.00000
    409       5.8915      0.00000
    410       5.9722      0.00000
    411       6.0171      0.00000
    412       6.0569      0.00000
    413       6.0752      0.00000
    414       6.1703      0.00000
    415       6.2113      0.00000
    416       6.2742      0.00000
    417       6.3069      0.00000
    418       6.3488      0.00000
    419       6.4072      0.00000
    420       6.4171      0.00000
    421       6.4725      0.00000
    422       6.5312      0.00000
    423       6.5778      0.00000
    424       6.5927      0.00000
    425       6.6208      0.00000
    426       6.6476      0.00000
    427       6.7752      0.00000
    428       6.8189      0.00000
    429       6.8581      0.00000
    430       6.8674      0.00000
    431       6.9029      0.00000
    432       6.9432      0.00000
    433       7.0393      0.00000
    434       7.0544      0.00000
    435       7.0987      0.00000
    436       7.1193      0.00000
    437       7.1749      0.00000
    438       7.1966      0.00000
    439       7.2101      0.00000
    440       7.2514      0.00000
    441       7.2796      0.00000
    442       7.3057      0.00000
    443       7.3363      0.00000
    444       7.3801      0.00000
    445       7.4049      0.00000
    446       7.4185      0.00000
    447       7.4669      0.00000
    448       7.4837      0.00000
    449       7.5043      0.00000
    450       7.5232      0.00000
    451       7.5509      0.00000
    452       7.6075      0.00000
    453       7.6295      0.00000
    454       7.6519      0.00000
    455       7.6632      0.00000
    456       7.6937      0.00000
    457       7.7014      0.00000
    458       7.7510      0.00000
    459       7.7543      0.00000
    460       7.8138      0.00000
    461       7.8327      0.00000
    462       7.8872      0.00000
    463       7.8911      0.00000
    464       7.9232      0.00000
    465       7.9558      0.00000
    466       7.9662      0.00000
    467       8.0133      0.00000
    468       8.0348      0.00000
    469       8.0450      0.00000
    470       8.0847      0.00000
    471       8.1138      0.00000
    472       8.1301      0.00000
    473       8.1629      0.00000
    474       8.1772      0.00000
    475       8.2225      0.00000
    476       8.2490      0.00000
    477       8.2737      0.00000
    478       8.3120      0.00000
    479       8.3419      0.00000
    480       8.3555      0.00000
    481       8.4065      0.00000
    482       8.4280      0.00000
    483       8.4505      0.00000
    484       8.4745      0.00000
    485       8.5031      0.00000
    486       8.5278      0.00000
    487       8.5704      0.00000
    488       8.6066      0.00000
    489       8.6074      0.00000
    490       8.6582      0.00000
    491       8.6929      0.00000
    492       8.7346      0.00000
    493       8.7711      0.00000
    494       8.8086      0.00000
    495       8.8445      0.00000
    496       8.8715      0.00000
    497       8.8994      0.00000
    498       8.9362      0.00000
    499       8.9469      0.00000
    500       9.0068      0.00000
    501       9.0307      0.00000
    502       9.0729      0.00000
    503       9.1344      0.00000
    504       9.1641      0.00000
    505       9.1758      0.00000
    506       9.1933      0.00000
    507       9.2027      0.00000
    508       9.2516      0.00000
    509       9.2623      0.00000
    510       9.3048      0.00000
    511       9.4034      0.00000
    512       9.4158      0.00000
    513       9.4557      0.00000
    514       9.4883      0.00000
    515       9.5066      0.00000
    516       9.5569      0.00000
    517       9.5730      0.00000
    518       9.5968      0.00000
    519       9.6406      0.00000
    520       9.7224      0.00000
 Fermi energy:         1.3121641279

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8998      1.00000
      2    -140.8850      1.00000
      3    -140.2150      1.00000
      4    -138.8331      1.00000
      5    -138.7068      1.00000
      6    -137.9726      1.00000
      7    -136.6321      1.00000
      8    -136.2225      1.00000
      9    -114.0192      1.00000
     10    -107.2450      1.00000
     11    -106.9659      1.00000
     12    -106.6861      1.00000
     13    -106.4853      1.00000
     14    -106.4472      1.00000
     15    -106.2747      1.00000
     16    -106.2286      1.00000
     17    -106.1910      1.00000
     18    -106.0147      1.00000
     19    -105.9446      1.00000
     20    -105.5943      1.00000
     21    -104.9708      1.00000
     22    -104.8509      1.00000
     23    -104.7036      1.00000
     24     -95.1401      1.00000
     25     -95.1236      1.00000
     26     -95.1204      1.00000
     27     -95.1075      1.00000
     28     -95.0991      1.00000
     29     -95.0819      1.00000
     30     -94.4527      1.00000
     31     -94.4378      1.00000
     32     -94.4084      1.00000
     33     -93.1045      1.00000
     34     -93.0442      1.00000
     35     -92.9903      1.00000
     36     -92.9862      1.00000
     37     -92.9068      1.00000
     38     -92.8727      1.00000
     39     -92.2633      1.00000
     40     -92.1539      1.00000
     41     -92.1460      1.00000
     42     -90.8561      1.00000
     43     -90.8457      1.00000
     44     -90.8381      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.952  16.069 -16.309  -0.020   0.006   0.030  -0.018   0.007
 16.069   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.309  -6.572  15.438  -0.001   0.005   0.001  -0.001  -0.004
 -0.020   0.000  -0.001 -73.303   0.003  -0.033 -63.911   0.004
  0.006  -0.007   0.005   0.003 -73.261  -0.022   0.004 -63.873
  0.030   0.001   0.001  -0.033  -0.022 -73.287  -0.030  -0.022
 -0.018  -0.000  -0.001 -63.911   0.004  -0.030 -55.776   0.004
  0.007  -0.008  -0.004   0.004 -63.873  -0.022   0.004 -55.742
  0.026   0.003   0.005  -0.030  -0.022 -63.894  -0.027  -0.021
 -0.002   0.007  -0.011   8.567  -0.009   0.000   5.003  -0.012
  0.036   0.016  -0.058  -0.009   8.566   0.013  -0.012   4.999
 -0.009  -0.017   0.041   0.000   0.013   8.552   0.007   0.021
 -0.039  -0.003  -0.017   0.017   0.000  -0.018   0.017   0.002
  0.006   0.005   0.008   0.017  -0.014   0.000   0.013  -0.013
  0.021  -0.001  -0.007   0.009   0.018  -0.010   0.008   0.016
 -0.029  -0.009  -0.013   0.000   0.015   0.018   0.002   0.015
  0.011   0.005   0.005   0.010   0.001   0.016   0.007  -0.000
  0.008  -0.004   0.066  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.044  -0.020   0.006   0.008  -0.020   0.006
 -0.020   0.000   0.012  -0.004  -0.014   0.003  -0.004  -0.017
 -0.011  -0.001   0.083   0.008  -0.004  -0.030   0.006  -0.002
  0.008  -0.000  -0.039  -0.017  -0.005  -0.005  -0.012  -0.003
  0.014   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.013
 -0.025  -0.017   0.009   0.026   0.002  -0.013   0.026   0.003
  0.014   0.002   0.003  -0.002   0.016   0.007  -0.002   0.015
  0.038   0.033  -0.024  -0.013  -0.010   0.038  -0.013  -0.013
 -0.020  -0.015   0.010   0.017   0.006  -0.009   0.017   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.005  -0.006  -0.005
 -0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.003
  0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.018  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.012   0.004   0.014   0.014
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.005  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.004   0.008  -0.004   0.015   0.009  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.054 -16.328  -0.030  -0.003   0.044  -0.027  -0.004
 16.054   3.749  -6.501   0.006  -0.003  -0.006   0.005  -0.002
-16.328  -6.501  15.834  -0.021  -0.028   0.039  -0.012  -0.015
 -0.030   0.006  -0.021 -73.284  -0.006  -0.010 -63.900  -0.001
 -0.003  -0.003  -0.028  -0.006 -73.241   0.002  -0.001 -63.861
  0.044  -0.006   0.039  -0.010   0.002 -73.285  -0.015  -0.005
 -0.027   0.005  -0.012 -63.900  -0.001  -0.015 -55.767   0.002
 -0.004  -0.002  -0.015  -0.001 -63.861  -0.005   0.002 -55.733
  0.040  -0.006   0.021  -0.015  -0.005 -63.894  -0.018  -0.010
 -0.027  -0.001   0.025   8.545  -0.040   0.054   4.993  -0.044
  0.001   0.005   0.034  -0.040   8.550   0.069  -0.044   4.994
  0.034  -0.003  -0.044   0.054   0.069   8.485   0.061   0.078
 -0.016  -0.029   0.032   0.023   0.010  -0.033   0.018   0.009
 -0.004   0.021  -0.022   0.014  -0.019   0.010   0.014  -0.015
  0.026  -0.009   0.009   0.011   0.025  -0.012   0.009   0.024
 -0.003  -0.036   0.037   0.010   0.022   0.005   0.009   0.017
  0.002   0.016  -0.016   0.004  -0.004   0.020   0.002  -0.004
 -0.037   0.013   0.075  -0.018  -0.005   0.020  -0.017  -0.004
  0.036  -0.010  -0.051  -0.011   0.017  -0.005  -0.009   0.016
 -0.033   0.006   0.020  -0.009  -0.017   0.009  -0.008  -0.013
 -0.056   0.017   0.092  -0.005  -0.019  -0.006  -0.004  -0.018
  0.025  -0.007  -0.042  -0.012   0.002  -0.017  -0.012   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.021   0.032   0.002
 -0.064  -0.028   0.013  -0.015  -0.025   0.003  -0.015  -0.024
  0.035   0.006  -0.001   0.013  -0.014  -0.019   0.011  -0.015
  0.110   0.051  -0.024   0.003   0.038  -0.019   0.002   0.036
 -0.048  -0.023   0.011   0.026  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.003  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.000   0.002  -0.015
 -0.002  -0.001   0.000  -0.004   0.012  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.041  -0.037   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.011  -0.002  -0.012  -0.016
 -0.006   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.002   0.001  -0.002   0.027  -0.015  -0.003   0.035
  0.004  -0.001   0.002  -0.003  -0.020   0.033   0.001  -0.023
  0.001   0.001   0.000  -0.025  -0.001  -0.007  -0.031  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.104  -0.000   0.030  -0.169   0.045  -0.033   0.181  -0.048  -0.000  -0.006   0.003   0.176  -0.113   0.016   0.214
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.030   0.001   2.308   0.225  -0.329  -0.346  -0.241   0.352   0.011   0.006  -0.009   0.052  -0.047   0.020   0.056
 -0.000  -0.169   0.002   0.225   2.450  -0.442  -0.241  -0.497   0.473   0.006   0.015  -0.012   0.039  -0.011  -0.006   0.036
  0.001   0.045  -0.003  -0.329  -0.442   2.722   0.352   0.473  -0.790  -0.009  -0.012   0.022  -0.114   0.058  -0.044  -0.095
  0.001  -0.033  -0.001  -0.346  -0.241   0.352   0.392   0.258  -0.377  -0.010  -0.007   0.010  -0.056   0.051  -0.021  -0.061
 -0.000   0.181  -0.002  -0.241  -0.497   0.473   0.258   0.552  -0.506  -0.007  -0.015   0.013  -0.042   0.012   0.006  -0.040
 -0.001  -0.048   0.002   0.352   0.473  -0.790  -0.377  -0.506   0.867   0.010   0.013  -0.022   0.124  -0.063   0.047   0.104
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.176  -0.000   0.052   0.039  -0.114  -0.056  -0.042   0.124   0.001   0.002  -0.004   1.965   0.021  -0.003  -0.037
 -0.000  -0.113   0.000  -0.047  -0.011   0.058   0.051   0.012  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.004   0.024
 -0.000   0.016  -0.000   0.020  -0.006  -0.044  -0.021   0.006   0.047   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.214  -0.001   0.056   0.036  -0.095  -0.061  -0.040   0.104   0.002   0.001  -0.002  -0.037   0.024  -0.007   1.954
 -0.000  -0.095   0.000  -0.091  -0.017   0.034   0.099   0.019  -0.037  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.039   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.001   0.015   0.009   0.001  -0.016  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.028  -0.000  -0.022  -0.030   0.043   0.023   0.033  -0.047  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.011  -0.024  -0.012  -0.012   0.026   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.002
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.020  -0.025  -0.014  -0.017   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.000  -0.000   0.000  -0.007  -0.000  -0.000   0.004  -0.000   0.000  -0.000   0.000  -0.000  -0.003  -0.000  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000   0.000   0.000  -0.000   0.012   0.000  -0.000  -0.007   0.000   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.019   0.006   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.005   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.614  -0.001  -0.169  -0.385   0.382   0.185   0.420  -0.416  -0.005  -0.012   0.012  -0.106   0.067  -0.031  -0.113
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.107   0.120   0.002   0.003  -0.003   0.070  -0.064   0.020   0.025
 -0.000  -0.385   0.001   0.096   0.226  -0.216  -0.107  -0.246   0.238   0.003   0.007  -0.007   0.040  -0.042  -0.042   0.081
  0.001   0.382  -0.001  -0.107  -0.216   0.242   0.120   0.238  -0.267  -0.003  -0.006   0.007  -0.073   0.030  -0.045  -0.100
  0.000   0.185  -0.000  -0.067  -0.107   0.120   0.074   0.118  -0.133  -0.002  -0.003   0.004  -0.076   0.070  -0.022  -0.027
  0.000   0.420  -0.001  -0.107  -0.246   0.238   0.118   0.268  -0.262  -0.003  -0.008   0.008  -0.043   0.046   0.046  -0.088
 -0.000  -0.416   0.001   0.120   0.238  -0.267  -0.133  -0.262   0.294   0.004   0.008  -0.008   0.079  -0.033   0.049   0.109
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.106   0.001   0.070   0.040  -0.073  -0.076  -0.043   0.079   0.003   0.001  -0.003   0.010  -0.008   0.001   0.017
  0.000   0.067  -0.000  -0.064  -0.042   0.030   0.070   0.046  -0.033  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.011
 -0.000  -0.031   0.000   0.020  -0.042  -0.045  -0.022   0.046   0.049   0.001  -0.002  -0.002   0.001  -0.002  -0.007   0.004
 -0.000  -0.113   0.001   0.025   0.081  -0.100  -0.027  -0.088   0.109   0.001   0.003  -0.004   0.017  -0.011   0.004   0.012
  0.000   0.047  -0.000   0.004  -0.017   0.066  -0.005   0.018  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.001   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.002
 -0.000   0.006  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   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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 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.006
  0.001   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.003  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.005
  0.000   0.000  -0.000   0.002  -0.000   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.003   0.001  -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   0.001   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  -0.001   0.001
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  0.000  -0.000   0.000   0.001  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0068: real time      0.0068
    FORNL :  cpu time      0.2724: real time      0.2730
    STRESS:  cpu time      2.7502: real time      2.7574
    FORCOR:  cpu time      0.4461: real time      0.4471
    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   992.28243   992.28243   992.28243
  Ewald    3010.46922  -540.88264 -5411.96533  -399.99988   257.10447 -2207.02886
  Hartree 25675.49483 22656.55303 18318.75560  -406.76190   228.66756 -2080.13481
  E(xc)   -4580.19397 -4580.29142 -4579.00517    -0.04215     0.21062    -0.29585
  Local  -44065.68538-37503.45644-28294.54672   804.64402  -484.75457  4284.55193
  n-local   442.61876   429.29674   416.05646     1.18682    -2.42016     3.42387
  augment  3755.96443  3756.95848  3759.35945     0.80672    -0.46305     0.40716
  Kinetic 14769.56307 14790.54238 14799.22196     0.41646     1.53343    -0.98743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.51339     1.00255     0.15869     0.25009    -0.12170    -0.06398
  in kB       0.35657     0.69630     0.11021     0.17370    -0.08453    -0.04444
  external pressure =        0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.84
      direct lattice vectors                 reciprocal lattice vectors
    13.846679196  0.148304241  0.066959130     0.071772435  0.041743380 -0.000008982
    -6.792282917 11.678441067 -0.120784348    -0.000914882  0.085103015  0.000701110
     0.069277095 -0.116062223 14.178402135    -0.000346747  0.000527846  0.070535824

  length of vectors
    13.847635265 13.510576666 14.179046401     0.083028864  0.085110820  0.070538652


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.255E+03 -.223E+03 -.380E+02   -.258E+03 0.223E+03 0.461E+02   0.327E+01 0.389E-01 -.798E+01
   0.203E+03 -.679E+02 0.317E+03   -.202E+03 0.721E+02 -.310E+03   -.143E+01 -.415E+01 -.657E+01
   -.661E+02 -.277E+03 -.203E+03   0.687E+02 0.285E+03 0.210E+03   -.251E+01 -.874E+01 -.706E+01
   -.153E+03 -.195E+03 0.146E+03   0.153E+03 0.197E+03 -.145E+03   0.424E+00 -.205E+01 -.106E+01
   0.300E+03 0.186E+03 -.287E+03   -.299E+03 -.189E+03 0.286E+03   -.837E+00 0.243E+01 0.136E+01
   -.320E+02 -.293E+03 -.228E+03   0.298E+02 0.293E+03 0.228E+03   0.218E+01 0.143E+00 -.302E+00
   0.356E+03 0.606E+02 -.199E+03   -.346E+03 -.700E+02 0.196E+03   -.960E+01 0.948E+01 0.278E+01
   -.138E+03 0.565E+03 0.376E+03   0.128E+03 -.563E+03 -.367E+03   0.104E+02 -.133E+01 -.857E+01
   -.295E+02 0.344E+03 0.281E+03   0.303E+02 -.343E+03 -.279E+03   -.762E+00 -.416E+00 -.179E+01
   -.204E+03 -.171E+03 0.169E+03   0.204E+03 0.163E+03 -.170E+03   0.335E-01 0.741E+01 0.163E+01
   0.246E+02 0.284E+03 0.296E+03   -.153E+02 -.288E+03 -.291E+03   -.934E+01 0.382E+01 -.483E+01
   -.261E+03 0.215E+02 -.281E+03   0.260E+03 -.253E+02 0.274E+03   0.495E+00 0.384E+01 0.692E+01
   0.112E+02 -.271E+03 -.150E+03   -.153E+02 0.267E+03 0.153E+03   0.418E+01 0.402E+01 -.316E+01
   -.737E+02 0.226E+03 0.186E+03   0.689E+02 -.224E+03 -.186E+03   0.475E+01 -.118E+01 -.166E+00
   -.491E+03 -.265E+03 0.226E+03   0.491E+03 0.262E+03 -.229E+03   -.725E+00 0.236E+01 0.355E+01
   0.146E+03 0.459E+03 0.297E+03   -.144E+03 -.464E+03 -.298E+03   -.212E+01 0.467E+01 0.773E+00
   -.239E+03 0.912E+02 -.149E+03   0.237E+03 -.921E+02 0.153E+03   0.191E+01 0.886E+00 -.456E+01
   -.345E+03 0.245E+03 -.327E+03   0.345E+03 -.246E+03 0.321E+03   0.193E+00 0.475E+00 0.552E+01
   0.282E+03 -.652E+02 0.218E+03   -.282E+03 0.684E+02 -.207E+03   0.948E+00 -.318E+01 -.108E+02
   0.339E+03 -.241E+03 0.130E+03   -.339E+03 0.247E+03 -.137E+03   -.230E+00 -.522E+01 0.652E+01
   -.399E+02 -.301E+03 -.162E+03   0.281E+02 0.301E+03 0.165E+03   0.118E+02 0.151E+00 -.328E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.140E+03   0.228E+01 -.803E+01 -.346E+01
   -.272E+02 -.361E+03 -.374E+03   0.318E+02 0.361E+03 0.370E+03   -.458E+01 0.131E+00 0.387E+01
   0.105E+03 0.378E+02 -.532E+02   -.106E+03 -.323E+02 0.528E+02   0.616E+00 -.579E+01 0.446E+00
   0.125E+03 0.113E+03 -.153E+03   -.123E+03 -.118E+03 0.151E+03   -.234E+01 0.506E+01 0.213E+01
   -.434E+02 -.168E+03 -.133E+03   0.474E+02 0.169E+03 0.129E+03   -.414E+01 -.124E+01 0.390E+01
   0.801E+02 -.996E+02 0.991E+02   -.805E+02 0.996E+02 -.963E+02   0.398E+00 -.833E-01 -.286E+01
   0.186E+03 -.834E+02 0.121E+03   -.186E+03 0.838E+02 -.126E+03   -.178E+00 -.458E+00 0.561E+01
   -.723E+02 0.770E+02 -.951E+02   0.740E+02 -.752E+02 0.101E+03   -.181E+01 -.192E+01 -.572E+01
   -.156E+03 0.903E+02 -.149E+03   0.156E+03 -.898E+02 0.148E+03   0.234E+00 -.483E+00 0.986E+00
   -.590E+02 0.956E+02 -.110E+03   0.590E+02 -.966E+02 0.108E+03   0.350E-01 0.112E+01 0.181E+01
   0.746E+02 0.135E+03 0.519E+02   -.782E+02 -.135E+03 -.497E+02   0.375E+01 0.884E+00 -.232E+01
   -.951E+02 -.470E+02 0.791E+02   0.919E+02 0.511E+02 -.776E+02   0.337E+01 -.437E+01 -.157E+01
   -.132E+03 -.466E+02 0.970E+02   0.137E+03 0.442E+02 -.961E+02   -.542E+01 0.262E+01 -.964E+00
   -.160E+03 -.154E+03 0.827E+02   0.161E+03 0.156E+03 -.837E+02   -.919E+00 -.219E+01 0.995E+00
   0.686E+02 -.660E+02 0.123E+03   -.680E+02 0.602E+02 -.128E+03   -.755E+00 0.603E+01 0.516E+01
   0.945E+02 0.751E+02 -.396E+02   -.924E+02 -.762E+02 0.434E+02   -.228E+01 0.114E+01 -.402E+01
   -.114E+03 0.221E+03 -.163E+03   0.149E+03 -.223E+03 0.169E+03   -.348E+02 0.274E+01 -.573E+01
   -.207E+03 0.222E+03 -.100E+03   0.224E+03 -.239E+03 0.976E+02   -.169E+02 0.170E+02 0.292E+01
   0.638E+02 -.133E+03 -.256E+03   -.451E+02 0.143E+03 0.279E+03   -.188E+02 -.998E+01 -.232E+02
   -.109E+03 -.158E+03 0.318E+03   0.130E+03 0.152E+03 -.341E+03   -.210E+02 0.557E+01 0.233E+02
   0.228E+03 0.595E+02 0.293E+03   -.233E+03 -.471E+02 -.320E+03   0.472E+01 -.124E+02 0.272E+02
   0.337E+02 -.457E+02 -.388E+03   -.977E+01 0.566E+02 0.410E+03   -.240E+02 -.109E+02 -.214E+02
   -.993E+02 -.109E+03 0.266E+03   0.129E+03 0.906E+02 -.273E+03   -.299E+02 0.187E+02 0.751E+01
   -.885E+02 -.237E+03 -.218E+03   0.101E+03 0.254E+03 0.222E+03   -.127E+02 -.175E+02 -.481E+01
   0.179E+03 -.216E+03 0.133E+03   -.196E+03 0.232E+03 -.130E+03   0.176E+02 -.166E+02 -.242E+01
   -.109E+03 -.486E+02 0.341E+03   0.104E+03 0.629E+02 -.347E+03   0.533E+01 -.143E+02 0.677E+01
   -.128E+03 -.104E+03 -.342E+03   0.129E+03 0.919E+02 0.363E+03   -.123E+01 0.122E+02 -.209E+02
   0.798E+02 -.683E+02 0.384E+03   -.594E+02 0.541E+02 -.406E+03   -.205E+02 0.143E+02 0.218E+02
   0.797E+02 0.110E+03 -.302E+03   -.101E+03 -.945E+02 0.325E+03   0.218E+02 -.157E+02 -.232E+02
   -.266E+02 0.143E+03 0.261E+03   0.399E+00 -.156E+03 -.278E+03   0.263E+02 0.127E+02 0.174E+02
   0.209E+02 0.118E+03 -.418E+03   -.415E+02 -.110E+03 0.443E+03   0.206E+02 -.770E+01 -.248E+02
   -.194E+03 0.141E+03 0.287E+03   0.190E+03 -.155E+03 -.306E+03   0.447E+01 0.141E+02 0.191E+02
   0.111E+03 0.139E+03 -.309E+03   -.131E+03 -.128E+03 0.330E+03   0.202E+02 -.102E+02 -.203E+02
   -.585E+02 -.229E+01 0.358E+03   0.403E+02 -.135E+02 -.381E+03   0.181E+02 0.158E+02 0.226E+02
   -.577E+02 -.244E+03 0.196E+01   0.471E+02 0.253E+03 0.200E+01   0.106E+02 -.870E+01 -.397E+01
   -.704E+02 -.194E+03 -.121E+03   0.675E+02 0.199E+03 0.131E+03   0.291E+01 -.544E+01 -.981E+01
   0.371E+03 -.507E+02 0.228E+03   -.399E+03 0.370E+02 -.238E+03   0.282E+02 0.138E+02 0.954E+01
   -.160E+03 0.372E+03 -.305E+02   0.186E+03 -.389E+03 0.425E+02   -.258E+02 0.171E+02 -.121E+02
   -.366E+03 -.290E+03 -.501E+02   0.378E+03 0.316E+03 0.648E+02   -.122E+02 -.262E+02 -.147E+02
   0.378E+03 0.433E+02 0.471E+02   -.405E+03 -.655E+02 -.415E+02   0.277E+02 0.223E+02 -.562E+01
   -.195E+03 0.246E+03 0.159E+03   0.232E+03 -.251E+03 -.164E+03   -.378E+02 0.537E+01 0.502E+01
   0.446E+03 -.363E+02 -.182E+03   -.467E+03 0.352E+02 0.196E+03   0.210E+02 0.113E+01 -.137E+02
   -.125E+02 0.432E+03 -.104E+03   0.313E+02 -.450E+03 0.127E+03   -.188E+02 0.186E+02 -.227E+02
   0.820E+02 -.395E+03 0.101E+02   -.105E+03 0.411E+03 -.258E+02   0.235E+02 -.156E+02 0.157E+02
   -.377E+03 0.781E+02 0.184E+02   0.403E+03 -.649E+02 -.320E+02   -.259E+02 -.133E+02 0.137E+02
   0.212E+03 -.347E+03 -.219E+02   -.244E+03 0.362E+03 0.149E+02   0.323E+02 -.145E+02 0.708E+01
   0.487E+02 -.332E+03 0.121E+03   -.730E+02 0.346E+03 -.144E+03   0.244E+02 -.132E+02 0.231E+02
   -.309E+03 -.148E+03 -.228E+03   0.326E+03 0.181E+03 0.234E+03   -.172E+02 -.333E+02 -.626E+01
   -.378E+03 0.548E+02 -.555E+02   0.405E+03 -.368E+02 0.445E+02   -.277E+02 -.180E+02 0.110E+02
   0.337E+03 0.315E+03 -.141E+03   -.341E+03 -.347E+03 0.138E+03   0.349E+01 0.320E+02 0.241E+01
   0.589E+02 0.205E+03 0.132E+03   -.574E+02 -.210E+03 -.140E+03   -.149E+01 0.509E+01 0.875E+01
   0.238E+02 0.208E+03 0.198E+03   -.438E+02 -.199E+03 -.197E+03   0.201E+02 -.902E+01 -.295E+00
   -.100E+03 -.234E+03 -.387E+03   0.111E+03 0.242E+03 0.407E+03   -.103E+02 -.820E+01 -.201E+02
   -.741E+02 -.320E+03 -.382E+03   0.767E+02 0.334E+03 0.402E+03   -.260E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.321E+03   0.270E+02 -.167E+02 -.241E+02
   -.100E+02 0.192E+03 0.297E+03   -.145E+02 -.200E+03 -.322E+03   0.246E+02 0.828E+01 0.242E+02
   -.267E+02 -.221E+03 0.377E+03   0.329E+02 0.219E+03 -.408E+03   -.629E+01 0.185E+01 0.308E+02
   0.707E+02 0.246E+03 -.462E+03   -.758E+02 -.243E+03 0.493E+03   0.516E+01 -.235E+01 -.307E+02
   0.577E+02 0.322E+03 0.394E+03   -.605E+02 -.336E+03 -.412E+03   0.287E+01 0.136E+02 0.176E+02
   0.282E+03 0.112E+02 -.270E+03   -.290E+03 -.360E+02 0.293E+03   0.800E+01 0.249E+02 -.227E+02
   -.138E+03 -.124E+03 0.344E+03   0.157E+03 0.100E+03 -.365E+03   -.193E+02 0.237E+02 0.212E+02
   -.288E+03 -.258E+03 0.374E+03   0.311E+03 0.250E+03 -.401E+03   -.234E+02 0.793E+01 0.270E+02
   0.857E+01 -.205E+03 -.418E+03   0.158E+02 0.208E+03 0.444E+03   -.244E+02 -.330E+01 -.265E+02
   0.108E+03 0.399E+03 0.498E+03   -.118E+03 -.412E+03 -.521E+03   0.957E+01 0.129E+02 0.231E+02
   0.216E+03 -.480E+02 0.278E+03   -.213E+03 0.724E+02 -.293E+03   -.295E+01 -.245E+02 0.145E+02
   -.172E+03 0.439E+02 -.331E+03   0.170E+03 -.660E+02 0.355E+03   0.208E+01 0.222E+02 -.244E+02
   0.317E+03 -.101E+03 0.308E+03   -.313E+03 0.127E+03 -.321E+03   -.389E+01 -.260E+02 0.136E+02
   0.178E+03 0.932E+02 0.353E+03   -.175E+03 -.823E+02 -.373E+03   -.338E+01 -.109E+02 0.192E+02
   -.169E+03 0.159E+02 -.313E+03   0.160E+03 -.401E+02 0.327E+03   0.934E+01 0.243E+02 -.140E+02
   -.301E+03 0.934E+02 -.340E+03   0.299E+03 -.118E+03 0.353E+03   0.123E+01 0.248E+02 -.129E+02
   0.177E+03 -.379E+03 0.154E+02   -.187E+03 0.399E+03 -.117E+02   0.956E+01 -.198E+02 -.373E+01
   0.163E+03 -.442E+03 0.511E+02   -.168E+03 0.465E+03 -.544E+02   0.510E+01 -.223E+02 0.332E+01
   0.771E+02 0.214E+03 -.462E+02   -.754E+02 -.221E+03 0.234E+02   -.172E+01 0.766E+01 0.229E+02
   -.125E+03 0.805E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.561E+01 0.245E+01 0.415E+01
   0.195E+03 0.308E+03 -.123E+03   -.201E+03 -.309E+03 0.981E+02   0.518E+01 0.470E+00 0.255E+02
   0.350E+03 0.338E+03 0.970E+02   -.369E+03 -.353E+03 -.107E+03   0.186E+02 0.146E+02 0.104E+02
   -.330E+03 -.708E+02 -.307E+02   0.352E+03 0.831E+02 0.788E+01   -.219E+02 -.124E+02 0.229E+02
   -.441E+03 -.684E+02 -.889E+02   0.457E+03 0.791E+02 0.664E+02   -.161E+02 -.107E+02 0.226E+02
   0.127E+03 -.369E+03 -.951E+02   -.134E+03 0.386E+03 0.692E+02   0.667E+01 -.170E+02 0.260E+02
   0.303E+03 0.682E+02 0.452E+02   -.319E+03 -.814E+02 -.198E+02   0.155E+02 0.132E+02 -.255E+02
   -.896E+02 0.234E+03 0.274E+02   0.955E+02 -.240E+03 -.211E+01   -.591E+01 0.625E+01 -.254E+02
   0.431E+03 0.421E+02 0.138E+03   -.450E+03 -.487E+02 -.132E+03   0.194E+02 0.664E+01 -.576E+01
   0.318E+03 -.168E+02 0.640E+02   -.349E+03 0.192E+02 -.677E+02   0.321E+02 -.243E+01 0.372E+01
   -.263E+03 0.475E+03 -.796E+02   0.274E+03 -.500E+03 0.883E+02   -.110E+02 0.251E+02 -.875E+01
   -.237E+03 0.523E+03 -.847E+02   0.245E+03 -.544E+03 0.921E+02   -.862E+01 0.212E+02 -.741E+01
   -.185E+03 -.202E+03 0.768E+02   0.197E+03 0.206E+03 -.526E+02   -.124E+02 -.382E+01 -.244E+02
   -.176E+03 -.264E+03 0.783E+02   0.181E+03 0.280E+03 -.553E+02   -.509E+01 -.157E+02 -.231E+02
   -.136E+03 -.308E+03 0.986E+01   0.134E+03 0.306E+03 0.101E+02   0.239E+01 0.255E+01 -.201E+02
 -----------------------------------------------------------------------------------------------
   -.184E+02 -.152E+02 0.256E+02   -.909E-12 -.568E-12 -.803E-12   0.185E+02 0.156E+02 -.253E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01561      3.91698      4.11737         0.046586     -0.081982      0.113304
     -1.27799      2.56435     12.49458         0.026269      0.002864      0.081411
     12.26382      2.86559      1.46511         0.053228     -0.015203     -0.026669
      3.13434      7.71941      7.85149         0.021220      0.005591     -0.018068
      4.06119      3.90030      6.25480         0.041336     -0.018970      0.017302
     -1.22505     10.37991     10.95709         0.011076     -0.011355      0.012285
      5.19753      9.18243      1.39929        -0.001067      0.031003     -0.037139
      8.35945      1.45494      3.06856         0.003842     -0.001008      0.002039
      8.67215      8.89546     12.79300         0.009046      0.010068     -0.013263
     -3.70022     11.37721     12.80774         0.004322     -0.008250     -0.016064
      5.60130      8.83206     12.55949         0.005801     -0.008219      0.007922
      8.36941      9.21546      1.50858        -0.001184      0.010418     -0.018913
      1.51591      2.74364      1.63909        -0.010459      0.011787     -0.017489
     -1.36577      5.14147      7.68985        -0.003861     -0.000784     -0.013740
      9.87939      4.18534      3.21843        -0.025705      0.037525      0.006370
      5.36781      1.31788      3.08030        -0.001092     -0.013006     -0.007718
      1.74868      5.07367     11.00008         0.010527     -0.019462      0.009910
      8.64262      1.18451      6.14178        -0.010188      0.002854     -0.022321
     -1.37451     10.49834      7.89412        -0.002417     -0.005640      0.006430
      5.35980      6.78481      3.26392        -0.009838     -0.007701      0.024553
      1.78633     10.48747     10.94181        -0.010989     -0.004507      0.013808
     -2.71448      7.76112     10.84806         0.006494     -0.000187     -0.004516
      8.57407      6.49228      6.44294        -0.009200      0.010868     -0.017425
     -1.33313      5.06081     10.91686         0.037098      0.030101     -0.014018
      5.57202      1.33766      6.31427        -0.002503      0.029633     -0.068159
      5.51362      6.61010      6.46991         0.077328      0.068092     -0.010458
     -2.91692      7.73798      7.70916         0.003823     -0.025375      0.004038
      3.79934      4.02198      3.15592        -0.002238     -0.033470     -0.043053
      3.21392      7.76473     11.01310        -0.030129      0.021737      0.021174
     10.19263      3.93035      6.34457        -0.000804      0.025481      0.019572
      3.00631      0.05932      1.79980         0.083478      0.012882     -0.033251
      1.73286      5.05668      7.74696        -0.021053      0.019240     -0.003517
      1.74541     10.33605      7.72202         0.005781     -0.023038      0.033700
      1.80174      2.49793     12.61978         0.010953      0.018323      0.006582
      8.39035      6.75061      3.23084         0.108496     -0.057407      0.006815
     11.02543      0.02663     12.48163        -0.158395     -0.017254      0.001897
     10.73260      0.29280      1.31360        -0.058056      0.048637     -0.030544
     11.96344      1.18655      1.45469         0.034269      0.006369      0.006552
     -1.31031      8.75692     10.79228         0.012143     -0.004941     -0.004003
      0.08686      5.25778     11.44991        -0.048195     -0.008169     -0.004653
     -1.89570      6.70087      7.16453        -0.010263      0.011174     -0.008885
      2.28294      6.44744      7.27584        -0.012795     -0.024304     -0.009401
      7.01615      1.52334      6.74332         0.003901     -0.004784      0.012418
      5.20091     10.58157     12.25234         0.037174     -0.042295     -0.012854
      6.69382      9.68090      1.56446        -0.008418      0.043673      0.002831
     -5.07875     10.36953     12.86813        -0.006257     -0.006085      0.012731
      8.52029      3.07568      3.13041        -0.016516      0.017806      0.007874
      4.87649      5.21689      6.75440        -0.041122     -0.073161      0.013275
      4.70456      2.91398      2.65223        -0.016862      0.027918      0.007554
      2.35584      8.90801     11.49457         0.024799     -0.028205     -0.000850
      0.29341     10.10369      7.38203        -0.001175     -0.000859     -0.016110
      9.20800      4.94545      6.94928         0.023245     -0.020939      0.006446
      0.28624      2.28230     12.20377        -0.036642     -0.012448     -0.035384
      2.06337      1.20990      2.19966        -0.021042      0.007747      0.017869
      6.97350      6.39595      2.73509        -0.056096     -0.021585     -0.021848
     11.09957      3.56053      2.22955        -0.020454     -0.007233     -0.000808
     -2.32662     10.91632     11.96186        -0.004709     -0.010803      0.003071
     -1.83460      3.66793     11.44708        -0.021816     -0.000985     -0.012412
     11.53588      4.01654      7.07843        -0.000177     -0.016906     -0.007262
      4.67225      7.58581      7.35615        -0.013369      0.009325      0.014648
      4.92964      0.12533      6.93144        -0.026687     -0.033527      0.024185
      4.67014      7.94883     11.31851         0.015119     -0.011066     -0.000021
      4.70818      8.17504      2.53928         0.003945      0.025068      0.014691
      4.22624      0.08545      2.72742        -0.025453     -0.012010     -0.023649
     -4.23250      7.60814      6.93046         0.001444      0.015280      0.001891
      2.32638      3.65561     11.77558         0.005211      0.001504     -0.006211
      2.41782      3.94804      2.54737         0.021207      0.010454     -0.006599
      3.02665     11.63706     11.47253         0.065083      0.023953      0.037918
      8.74726      8.16957      2.89003        -0.024310      0.028635     -0.011594
      2.37559     11.48442      6.97085         0.006244      0.008983     -0.015301
      2.63597      3.99303      7.08561         0.008670     -0.011260     -0.006729
     -4.07510      8.20868     11.70392        -0.011368      0.009620      0.010087
      9.51146      0.89118      1.96742         0.014236      0.025103     -0.012568
     -0.14269      2.93030      1.98117        -0.008403      0.000824      0.015239
      0.24674     10.81528     11.48914        -0.005112     -0.008276      0.013990
     -2.26140      6.11540     11.41559        -0.000741     -0.012487      0.009530
      0.33637      4.90993      7.21948         0.020055     -0.001309     -0.002676
      2.51995      9.04860      7.20876        -0.012875      0.026018     -0.010235
      4.76909      2.59100      6.85593        -0.018625      0.025240     -0.001955
      7.20598      8.51193     12.22800        -0.006591      0.007066     -0.014840
      4.21046     10.58026      1.68462        -0.016223     -0.020865      0.029972
      2.53822      1.25977     12.25286         0.011728     -0.023002     -0.027549
      9.38050      5.74744      2.64309        -0.024680      0.045501      0.015920
      6.90543      6.64828      7.02666        -0.026924     -0.006857     -0.002000
      6.94418      1.07078      2.46278         0.003499      0.003604     -0.012672
     -2.35919      9.12829      7.46298         0.004796      0.004714     -0.001115
      2.69164      6.42995     11.50794         0.005573      0.007991      0.005522
      4.36311      5.39565      2.92657         0.005338      0.016183     -0.001989
     11.74424      1.35598     12.19037         0.025423      0.039796     -0.026086
     -4.49716     10.43280      1.88323        -0.009650     -0.033916     -0.009299
      9.66422      2.52139      6.54824        -0.002762      0.004106      0.023565
     -1.57984      2.99197     13.98888         0.019554     -0.017577     -0.042133
     -1.42147     11.03985      9.48286         0.008937      0.005168      0.000858
     -1.29688      4.93368      9.40588        -0.002984     -0.006593      0.028490
      3.06964      7.69815      9.43864        -0.002699     -0.003481      0.023946
      5.41055      1.34327      4.82241         0.006087     -0.017645      0.048320
      4.87576      8.58752     14.10191         0.008796      0.032834      0.054867
      3.49490      0.29220      0.37861        -0.010997      0.015282      0.042489
     10.43419      4.25584      4.87599        -0.000918     -0.021634     -0.000643
      5.32885      7.00597      5.03829         0.000239     -0.004508     -0.000122
     -3.18319      7.42868      9.16569         0.000469     -0.007923     -0.008704
      1.86372      4.94497      9.24355         0.006133     -0.001576     -0.007010
      3.58849      3.84162      4.72265        -0.022128      0.004147     -0.008187
     10.41836      0.14332     13.95479         0.013981      0.005456     -0.029896
      8.80936      8.37978      0.09102        -0.007376     -0.022342     -0.000147
      8.70696      0.79042      4.47598         0.003581      0.026091     -0.006215
      2.02659     10.44143      9.20176        -0.008968     -0.000118     -0.043745
      1.83667      2.87275     14.08981        -0.016228     -0.020130     -0.004913
      8.39601      6.59269      4.75173         0.000205     -0.005110     -0.000269
 -----------------------------------------------------------------------------------
    total drift:                                0.168630      0.408379      0.262837


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77253994 eV

  energy  without entropy=    -1005.77253994  energy(sigma->0) =    -1005.77253994
 
 d Force = 0.3043504E-04[ 0.357E-04, 0.251E-04]  d Energy = 0.1039709E-03-0.735E-04
 d Force =-0.3534014E+00[-0.353E+00,-0.353E+00]  d Ewald  =-0.3323248E+00-0.211E-01


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


    POTLOK:  cpu time      2.2454: real time      2.2540


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


 stress matrix after NEB project (eV)
      0.51339      0.24861     -0.06398
      0.25009      1.00255     -0.12247
     -0.06494     -0.12170      0.15869
  FORCES: max atom, RMS     0.159344    0.044181
  FORCE total and by dimension    0.461260    0.158395
  Stress total and by dimension    1.206786    1.002549


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46695.15 KBytes
  max/ min on nodes  :       1763.27       1018.08

    ORTHCH:  cpu time      0.1690: real time      0.1696
    POTLOK:  cpu time      2.2258: real time      2.2314
    EDDIAG:  cpu time      0.4969: real time      0.4981
     LOOP+:  cpu time     36.5674: real time     36.6689


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.7865: real time      2.7938
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7934: real time      2.8008

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) : 0.1771948E-02  (-0.9821010E-01)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2186463 magnetization       0.0166658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66654.16977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71798140
  PAW double counting   =     84689.16898425   -92123.18413865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.87240515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77075884 eV

  energy without entropy =    -1005.77075884  energy(sigma->0) =    -1005.77075884


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




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


    TRIAL :  cpu time      2.9328: real time      2.9404
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9337: real time      2.9417

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.2426979E-02  (-0.2426980E-02)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2186463 magnetization       0.0166658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66654.16977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71798140
  PAW double counting   =     84689.16898425   -92123.18413865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.87483213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77318582 eV

  energy without entropy =    -1005.77318582  energy(sigma->0) =    -1005.77318582


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




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


    TRIAL :  cpu time      3.1715: real time      3.1797
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1727: real time      3.1810

 eigenvalue-minimisations  :  3750
 total energy-change (2. order) :-0.1738328E-03  (-0.1738337E-03)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2186463 magnetization       0.0166658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66654.16977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71798140
  PAW double counting   =     84689.16898425   -92123.18413865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.87500597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77335965 eV

  energy without entropy =    -1005.77335965  energy(sigma->0) =    -1005.77335965


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




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    TRIAL :  cpu time      2.1168: real time      2.1224
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1180: real time      2.1237

 eigenvalue-minimisations  :  2010
 total energy-change (2. order) :-0.1374668E-04  (-0.1374553E-04)
 number of electron     771.0000044 magnetization       1.0000000
 augmentation part      164.2186463 magnetization       0.0166658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66654.16977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71798140
  PAW double counting   =     84689.16898425   -92123.18413865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.87501971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77337340 eV

  energy without entropy =    -1005.77337340  energy(sigma->0) =    -1005.77337340


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




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7886: real time      1.7933
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      1.9319: real time      1.9372

 eigenvalue-minimisations  :  1500
 total energy-change (2. order) :-0.2896995E-05  (-0.2897488E-05)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2205883 magnetization       0.0170197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66654.16977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71798140
  PAW double counting   =     84689.16898425   -92123.18413865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.87502261
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77337629 eV

  energy without entropy =    -1005.77337629  energy(sigma->0) =    -1005.77337629


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




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


    POTLOK:  cpu time      0.4677: real time      0.4690
    SETDIJ:  cpu time      1.7854: real time      1.7900
    TRIAL :  cpu time      1.8062: real time      1.8109
    CORREC:  cpu time      3.1237: real time      3.1320
    CHARGE:  cpu time      0.1436: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.3276: real time      7.3474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4979514E-03  (-0.1884583E-04)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2213679 magnetization       0.0170316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66652.50951018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61007104
  PAW double counting   =     84691.26192206   -92125.36849492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.33646124
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77387424 eV

  energy without entropy =    -1005.77387424  energy(sigma->0) =    -1005.77387424


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8084: real time      1.8131
    TRIAL :  cpu time      1.8376: real time      1.8427
    CORREC:  cpu time      3.1665: real time      3.1748
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.4203: real time      7.4402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730653E-04  (-0.1413196E-03)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2195983 magnetization       0.0169723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66652.70702171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.61917706
  PAW double counting   =     84691.36485802   -92125.54591441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.07358951
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77389155 eV

  energy without entropy =    -1005.77389155  energy(sigma->0) =    -1005.77389155


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.7813: real time      1.7860
    TRIAL :  cpu time      1.8112: real time      1.8162
    CORREC:  cpu time      3.1313: real time      3.1395
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3233: real time      7.3429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5615872E-04  (-0.1092004E-03)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2218236 magnetization       0.0169553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66653.46829524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68284240
  PAW double counting   =     84689.23562289   -92123.14137831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.65133845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77394771 eV

  energy without entropy =    -1005.77394771  energy(sigma->0) =    -1005.77394771


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




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4655
    SETDIJ:  cpu time      1.7474: real time      1.7519
    TRIAL :  cpu time      1.8135: real time      1.8183
    CORREC:  cpu time      3.1011: real time      3.1096
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.2750: real time      7.2946

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082631E-03  (-0.2248933E-04)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2219955 magnetization       0.0169316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66653.63435221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68775651
  PAW double counting   =     84689.55928942   -92123.62532448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.33002422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77405597 eV

  energy without entropy =    -1005.77405597  energy(sigma->0) =    -1005.77405597


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4836
    SETDIJ:  cpu time      1.8030: real time      1.8076
    TRIAL :  cpu time      1.8152: real time      1.8202
    CORREC:  cpu time      3.1099: real time      3.1181
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.3493: real time      7.3693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2311496E-04  (-0.8560129E-05)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2228981 magnetization       0.0169365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66653.45561397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67919893
  PAW double counting   =     84689.50435555   -92123.54270918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.52790942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77407909 eV

  energy without entropy =    -1005.77407909  energy(sigma->0) =    -1005.77407909


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4524
    SETDIJ:  cpu time      1.8020: real time      1.8065
    TRIAL :  cpu time      1.8108: real time      1.8158
    CORREC:  cpu time      3.2269: real time      3.2354
    EDDIAG:  cpu time      0.5225: real time      0.5240
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.9513: real time      7.9730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5678681E-05  (-0.5407074E-05)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2230853 magnetization       0.0169442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.33519196
  Ewald energy   TEWEN  =     -2940.04343456
  -Hartree energ DENC   =    -66653.40947238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67504293
  PAW double counting   =     84689.69345631   -92123.78441585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.51729477
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77408477 eV

  energy without entropy =    -1005.77408477  energy(sigma->0) =    -1005.77408477


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


  average scaling for gradient   0.6540


 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 -86.6915       2 -54.2602       3 -52.9011       4 -54.9405       5 -54.9343
       6 -50.6999       7 -52.0345       8 -52.7699       9 -50.2894      10-103.8813
      11-104.7696      12-104.0248      13-105.4044      14-106.1411      15-105.1912
      16-105.3713      17-106.4193      18-105.6566      19-105.1164      20-105.6180
      21-105.4579      22-104.1455      23-105.8643      24 -85.3555      25 -85.3391
      26 -86.3247      27 -84.5808      28 -85.5055      29 -85.5748      30 -84.9178
      31 -84.0028      32 -86.5207      33 -85.5111      34 -85.2119      35 -84.4351
      36 -86.1417      37 -86.3874      38-126.5178      39-122.8523      40-125.6764
      41-125.0802      42-127.3411      43-125.4556      44-125.7128      45-123.4103
      46-122.5194      47-124.9418      48-127.2176      49-125.5369      50-125.5245
      51-125.4566      52-125.1899      53-126.3844      54-124.5378      55-124.9370
      56-124.3153      57-122.6642      58-126.4149      59-125.2129      60-127.1128
      61-125.2160      62-125.3568      63-123.8168      64-124.4337      65-124.9206
      66-125.5033      67-125.3597      68-125.8481      69-124.3750      70-125.5036
      71-127.0712      72-122.5435      73-126.5535      74-124.2616      75-123.1027
      76-124.9910      77-126.2646      78-126.7550      79-126.6062      80-122.6949
      81-126.2266      82-124.8115      83-124.7261      84-126.0721      85-124.0781
      86-124.8771      87-125.7959      88-125.5350      89-126.9337      90-124.2100
      91-125.2277      92-125.6959      93-122.9791      94-125.6744      95-126.9798
      96-125.4248      97-123.6514      98-124.1632      99-125.1188     100-126.1119
     101-124.5370     102-126.5145     103-126.7912     104-127.3980     105-122.3253
     106-124.2501     107-125.6232     108-125.4132     109-125.0144
 
 
 
 E-fermi :   0.8301     XC(G=0):  -6.6098     alpha+bet : -6.0965

 Fermi energy:         0.8300522302

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8949      1.00000
      2    -140.8864      1.00000
      3    -140.2082      1.00000
      4    -138.8356      1.00000
      5    -138.7105      1.00000
      6    -137.9699      1.00000
      7    -136.6333      1.00000
      8    -136.2218      1.00000
      9    -114.0262      1.00000
     10    -107.2434      1.00000
     11    -106.9652      1.00000
     12    -106.6875      1.00000
     13    -106.4826      1.00000
     14    -106.4412      1.00000
     15    -106.2791      1.00000
     16    -106.2278      1.00000
     17    -106.1930      1.00000
     18    -106.0157      1.00000
     19    -105.9407      1.00000
     20    -105.5918      1.00000
     21    -104.9698      1.00000
     22    -104.8475      1.00000
     23    -104.7034      1.00000
     24     -95.1355      1.00000
     25     -95.1250      1.00000
     26     -95.1151      1.00000
     27     -95.1089      1.00000
     28     -95.0934      1.00000
     29     -95.0833      1.00000
     30     -94.4459      1.00000
     31     -94.4310      1.00000
     32     -94.4016      1.00000
     33     -93.1070      1.00000
     34     -93.0467      1.00000
     35     -92.9928      1.00000
     36     -92.9900      1.00000
     37     -92.9108      1.00000
     38     -92.8764      1.00000
     39     -92.2605      1.00000
     40     -92.1511      1.00000
     41     -92.1432      1.00000
     42     -90.8573      1.00000
     43     -90.8469      1.00000
     44     -90.8393      1.00000
     45     -90.4415      1.00000
     46     -90.4356      1.00000
     47     -90.4263      1.00000
     48     -69.9670      1.00000
     49     -69.9511      1.00000
     50     -69.8836      1.00000
     51     -67.0004      1.00000
     52     -66.9672      1.00000
     53     -66.9495      1.00000
     54     -66.7252      1.00000
     55     -66.6816      1.00000
     56     -66.6753      1.00000
     57     -66.4421      1.00000
     58     -66.4120      1.00000
     59     -66.3957      1.00000
     60     -66.2358      1.00000
     61     -66.2112      1.00000
     62     -66.2109      1.00000
     63     -66.1852      1.00000
     64     -66.1749      1.00000
     65     -66.1250      1.00000
     66     -66.0384      1.00000
     67     -66.0349      1.00000
     68     -65.9758      1.00000
     69     -65.9649      1.00000
     70     -65.9641      1.00000
     71     -65.9484      1.00000
     72     -65.9294      1.00000
     73     -65.9268      1.00000
     74     -65.8748      1.00000
     75     -65.7554      1.00000
     76     -65.7443      1.00000
     77     -65.7312      1.00000
     78     -65.7034      1.00000
     79     -65.6778      1.00000
     80     -65.6239      1.00000
     81     -65.3736      1.00000
     82     -65.3316      1.00000
     83     -65.2536      1.00000
     84     -64.7421      1.00000
     85     -64.7080      1.00000
     86     -64.6414      1.00000
     87     -64.6138      1.00000
     88     -64.5776      1.00000
     89     -64.5356      1.00000
     90     -64.4785      1.00000
     91     -64.4346      1.00000
     92     -64.3812      1.00000
     93     -26.0528      1.00000
     94     -26.0491      1.00000
     95     -25.6592      1.00000
     96     -25.1962      1.00000
     97     -25.0827      1.00000
     98     -24.9804      1.00000
     99     -24.9010      1.00000
    100     -24.8584      1.00000
    101     -24.7488      1.00000
    102     -24.5597      1.00000
    103     -24.1991      1.00000
    104     -24.1824      1.00000
    105     -23.8581      1.00000
    106     -23.8306      1.00000
    107     -23.7988      1.00000
    108     -23.6950      1.00000
    109     -23.6011      1.00000
    110     -23.4220      1.00000
    111     -23.4037      1.00000
    112     -23.2435      1.00000
    113     -23.2122      1.00000
    114     -23.1861      1.00000
    115     -23.0945      1.00000
    116     -23.0581      1.00000
    117     -23.0023      1.00000
    118     -22.9396      1.00000
    119     -22.8701      1.00000
    120     -22.8267      1.00000
    121     -22.8095      1.00000
    122     -22.5869      1.00000
    123     -22.5407      1.00000
    124     -22.3993      1.00000
    125     -22.3660      1.00000
    126     -22.2663      1.00000
    127     -22.2344      1.00000
    128     -22.2229      1.00000
    129     -22.1837      1.00000
    130     -22.1303      1.00000
    131     -22.0856      1.00000
    132     -22.0360      1.00000
    133     -21.9919      1.00000
    134     -21.9353      1.00000
    135     -21.9310      1.00000
    136     -21.8183      1.00000
    137     -21.8087      1.00000
    138     -21.7839      1.00000
    139     -21.7302      1.00000
    140     -21.5822      1.00000
    141     -21.5158      1.00000
    142     -21.4867      1.00000
    143     -21.4310      1.00000
    144     -21.3764      1.00000
    145     -21.2499      1.00000
    146     -21.2204      1.00000
    147     -21.0900      1.00000
    148     -20.9956      1.00000
    149     -20.9388      1.00000
    150     -20.8339      1.00000
    151     -20.7234      1.00000
    152     -20.6831      1.00000
    153     -20.5166      1.00000
    154     -20.3619      1.00000
    155     -20.2798      1.00000
    156     -19.9730      1.00000
    157     -19.8702      1.00000
    158     -19.6292      1.00000
    159     -19.2055      1.00000
    160     -19.0275      1.00000
    161     -18.8989      1.00000
    162     -18.7824      1.00000
    163     -18.6474      1.00000
    164     -18.5041      1.00000
    165     -14.6040      1.00000
    166     -14.5402      1.00000
    167     -13.7129      1.00000
    168     -13.4406      1.00000
    169     -13.3349      1.00000
    170     -12.7175      1.00000
    171     -12.5268      1.00000
    172     -12.4266      1.00000
    173     -12.3781      1.00000
    174     -12.1254      1.00000
    175     -11.7659      1.00000
    176     -11.7041      1.00000
    177     -11.5860      1.00000
    178     -11.3663      1.00000
    179     -11.2630      1.00000
    180     -11.1609      1.00000
    181     -11.1038      1.00000
    182     -10.9807      1.00000
    183     -10.7698      1.00000
    184     -10.7327      1.00000
    185     -10.5942      1.00000
    186     -10.4748      1.00000
    187     -10.3367      1.00000
    188     -10.2129      1.00000
    189     -10.0949      1.00000
    190     -10.0681      1.00000
    191      -9.9434      1.00000
    192      -9.8827      1.00000
    193      -9.8275      1.00000
    194      -9.7766      1.00000
    195      -9.7427      1.00000
    196      -9.6948      1.00000
    197      -9.5970      1.00000
    198      -9.4633      1.00000
    199      -9.3996      1.00000
    200      -9.3352      1.00000
    201      -9.2357      1.00000
    202      -9.1456      1.00000
    203      -9.0215      1.00000
    204      -8.9243      1.00000
    205      -8.9098      1.00000
    206      -8.8377      1.00000
    207      -8.8228      1.00000
    208      -8.7555      1.00000
    209      -8.7183      1.00000
    210      -8.6221      1.00000
    211      -8.5749      1.00000
    212      -8.5055      1.00000
    213      -8.4771      1.00000
    214      -8.4387      1.00000
    215      -8.3513      1.00000
    216      -8.2900      1.00000
    217      -8.2487      1.00000
    218      -8.1477      1.00000
    219      -8.0353      1.00000
    220      -8.0110      1.00000
    221      -7.9689      1.00000
    222      -7.9562      1.00000
    223      -7.8472      1.00000
    224      -7.7994      1.00000
    225      -7.7053      1.00000
    226      -7.6947      1.00000
    227      -7.6073      1.00000
    228      -7.5133      1.00000
    229      -7.4447      1.00000
    230      -7.4091      1.00000
    231      -7.3813      1.00000
    232      -7.3389      1.00000
    233      -7.3215      1.00000
    234      -7.2406      1.00000
    235      -7.1500      1.00000
    236      -7.1221      1.00000
    237      -7.0978      1.00000
    238      -6.9797      1.00000
    239      -6.9112      1.00000
    240      -6.8453      1.00000
    241      -6.7979      1.00000
    242      -6.7583      1.00000
    243      -6.7532      1.00000
    244      -6.7227      1.00000
    245      -6.6957      1.00000
    246      -6.6517      1.00000
    247      -6.5802      1.00000
    248      -6.5662      1.00000
    249      -6.5377      1.00000
    250      -6.4683      1.00000
    251      -6.4273      1.00000
    252      -6.3429      1.00000
    253      -6.3038      1.00000
    254      -6.2873      1.00000
    255      -6.2646      1.00000
    256      -6.2196      1.00000
    257      -6.1699      1.00000
    258      -6.1571      1.00000
    259      -6.1182      1.00000
    260      -6.0708      1.00000
    261      -6.0539      1.00000
    262      -6.0152      1.00000
    263      -6.0072      1.00000
    264      -5.9820      1.00000
    265      -5.9561      1.00000
    266      -5.9266      1.00000
    267      -5.8741      1.00000
    268      -5.8632      1.00000
    269      -5.8216      1.00000
    270      -5.8042      1.00000
    271      -5.7467      1.00000
    272      -5.7035      1.00000
    273      -5.6949      1.00000
    274      -5.6706      1.00000
    275      -5.6404      1.00000
    276      -5.5883      1.00000
    277      -5.5832      1.00000
    278      -5.5648      1.00000
    279      -5.5450      1.00000
    280      -5.5117      1.00000
    281      -5.4606      1.00000
    282      -5.4351      1.00000
    283      -5.4171      1.00000
    284      -5.4060      1.00000
    285      -5.3601      1.00000
    286      -5.3138      1.00000
    287      -5.3024      1.00000
    288      -5.2590      1.00000
    289      -5.2431      1.00000
    290      -5.2146      1.00000
    291      -5.2048      1.00000
    292      -5.1940      1.00000
    293      -5.1450      1.00000
    294      -5.1325      1.00000
    295      -5.1044      1.00000
    296      -5.0914      1.00000
    297      -5.0445      1.00000
    298      -5.0112      1.00000
    299      -4.9968      1.00000
    300      -4.9822      1.00000
    301      -4.9711      1.00000
    302      -4.9376      1.00000
    303      -4.9138      1.00000
    304      -4.8946      1.00000
    305      -4.8576      1.00000
    306      -4.8447      1.00000
    307      -4.8223      1.00000
    308      -4.7355      1.00000
    309      -4.7280      1.00000
    310      -4.6866      1.00000
    311      -4.6669      1.00000
    312      -4.6329      1.00000
    313      -4.5869      1.00000
    314      -4.5680      1.00000
    315      -4.5587      1.00000
    316      -4.5290      1.00000
    317      -4.5192      1.00000
    318      -4.4745      1.00000
    319      -4.4449      1.00000
    320      -4.4058      1.00000
    321      -4.3977      1.00000
    322      -4.3522      1.00000
    323      -4.3099      1.00000
    324      -4.2731      1.00000
    325      -4.2461      1.00000
    326      -4.2286      1.00000
    327      -4.2133      1.00000
    328      -4.1999      1.00000
    329      -4.1594      1.00000
    330      -4.1373      1.00000
    331      -4.0488      1.00000
    332      -4.0412      1.00000
    333      -3.9772      1.00000
    334      -3.9655      1.00000
    335      -3.9438      1.00000
    336      -3.8935      1.00000
    337      -3.8614      1.00000
    338      -3.8219      1.00000
    339      -3.8003      1.00000
    340      -3.7776      1.00000
    341      -3.7683      1.00000
    342      -3.7371      1.00000
    343      -3.7281      1.00000
    344      -3.6665      1.00000
    345      -3.6138      1.00000
    346      -3.5885      1.00000
    347      -3.5594      1.00000
    348      -3.5442      1.00000
    349      -3.5075      1.00000
    350      -3.4295      1.00000
    351      -3.3218      1.00000
    352      -3.3050      1.00000
    353      -3.2697      1.00000
    354      -3.2500      1.00000
    355      -3.2037      1.00000
    356      -3.1918      1.00000
    357      -3.1640      1.00000
    358      -3.1508      1.00000
    359      -3.0870      1.00000
    360      -3.0201      1.00000
    361      -2.9511      1.00000
    362      -2.9277      1.00000
    363      -2.8901      1.00000
    364      -2.8533      1.00000
    365      -2.8000      1.00000
    366      -2.7789      1.00000
    367      -2.7219      1.00000
    368      -2.6864      1.00000
    369      -2.5768      1.00000
    370      -2.5525      1.00000
    371      -2.4973      1.00000
    372      -2.3399      1.00000
    373      -2.3049      1.00000
    374      -2.1724      1.00000
    375      -1.7850      1.00000
    376      -1.6702      1.00000
    377      -1.6278      1.00000
    378      -1.4565      1.00000
    379      -1.3095      1.00000
    380      -1.1603      1.00000
    381      -0.6378      1.00000
    382      -0.6019      1.00000
    383      -0.5549      1.00000
    384      -0.4800      1.00000
    385      -0.3928      1.00000
    386       0.6023      1.00000
    387       3.3666      0.00000
    388       4.0441      0.00000
    389       4.2968      0.00000
    390       4.4330      0.00000
    391       4.5313      0.00000
    392       4.6203      0.00000
    393       4.7177      0.00000
    394       5.0321      0.00000
    395       5.1156      0.00000
    396       5.1763      0.00000
    397       5.2461      0.00000
    398       5.3454      0.00000
    399       5.3928      0.00000
    400       5.4654      0.00000
    401       5.5435      0.00000
    402       5.5654      0.00000
    403       5.6096      0.00000
    404       5.6802      0.00000
    405       5.7481      0.00000
    406       5.7508      0.00000
    407       5.7812      0.00000
    408       5.8327      0.00000
    409       5.8922      0.00000
    410       5.9727      0.00000
    411       6.0179      0.00000
    412       6.0572      0.00000
    413       6.0741      0.00000
    414       6.1703      0.00000
    415       6.2114      0.00000
    416       6.2740      0.00000
    417       6.3064      0.00000
    418       6.3483      0.00000
    419       6.4078      0.00000
    420       6.4175      0.00000
    421       6.4732      0.00000
    422       6.5314      0.00000
    423       6.5784      0.00000
    424       6.5930      0.00000
    425       6.6219      0.00000
    426       6.6483      0.00000
    427       6.7756      0.00000
    428       6.8198      0.00000
    429       6.8583      0.00000
    430       6.8681      0.00000
    431       6.9034      0.00000
    432       6.9437      0.00000
    433       7.0397      0.00000
    434       7.0549      0.00000
    435       7.0994      0.00000
    436       7.1198      0.00000
    437       7.1755      0.00000
    438       7.1972      0.00000
    439       7.2108      0.00000
    440       7.2517      0.00000
    441       7.2800      0.00000
    442       7.3062      0.00000
    443       7.3373      0.00000
    444       7.3807      0.00000
    445       7.4053      0.00000
    446       7.4186      0.00000
    447       7.4678      0.00000
    448       7.4847      0.00000
    449       7.5048      0.00000
    450       7.5239      0.00000
    451       7.5510      0.00000
    452       7.6082      0.00000
    453       7.6301      0.00000
    454       7.6526      0.00000
    455       7.6636      0.00000
    456       7.6944      0.00000
    457       7.7022      0.00000
    458       7.7509      0.00000
    459       7.7545      0.00000
    460       7.8146      0.00000
    461       7.8330      0.00000
    462       7.8878      0.00000
    463       7.8915      0.00000
    464       7.9233      0.00000
    465       7.9565      0.00000
    466       7.9666      0.00000
    467       8.0136      0.00000
    468       8.0348      0.00000
    469       8.0457      0.00000
    470       8.0857      0.00000
    471       8.1141      0.00000
    472       8.1303      0.00000
    473       8.1635      0.00000
    474       8.1777      0.00000
    475       8.2234      0.00000
    476       8.2493      0.00000
    477       8.2737      0.00000
    478       8.3123      0.00000
    479       8.3421      0.00000
    480       8.3559      0.00000
    481       8.4066      0.00000
    482       8.4283      0.00000
    483       8.4510      0.00000
    484       8.4752      0.00000
    485       8.5040      0.00000
    486       8.5280      0.00000
    487       8.5706      0.00000
    488       8.6071      0.00000
    489       8.6076      0.00000
    490       8.6585      0.00000
    491       8.6931      0.00000
    492       8.7352      0.00000
    493       8.7718      0.00000
    494       8.8094      0.00000
    495       8.8451      0.00000
    496       8.8721      0.00000
    497       8.9003      0.00000
    498       8.9364      0.00000
    499       8.9475      0.00000
    500       9.0070      0.00000
    501       9.0310      0.00000
    502       9.0733      0.00000
    503       9.1350      0.00000
    504       9.1642      0.00000
    505       9.1762      0.00000
    506       9.1936      0.00000
    507       9.2032      0.00000
    508       9.2520      0.00000
    509       9.2626      0.00000
    510       9.3049      0.00000
    511       9.4036      0.00000
    512       9.4161      0.00000
    513       9.4566      0.00000
    514       9.4885      0.00000
    515       9.5073      0.00000
    516       9.5576      0.00000
    517       9.5739      0.00000
    518       9.5972      0.00000
    519       9.6413      0.00000
    520       9.7232      0.00000
 Fermi energy:         0.8300522302

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8936      1.00000
      2    -140.8864      1.00000
      3    -140.2083      1.00000
      4    -138.8355      1.00000
      5    -138.7104      1.00000
      6    -137.9699      1.00000
      7    -136.6333      1.00000
      8    -136.2218      1.00000
      9    -114.0132      1.00000
     10    -107.2434      1.00000
     11    -106.9652      1.00000
     12    -106.6875      1.00000
     13    -106.4826      1.00000
     14    -106.4413      1.00000
     15    -106.2791      1.00000
     16    -106.2278      1.00000
     17    -106.1931      1.00000
     18    -106.0157      1.00000
     19    -105.9407      1.00000
     20    -105.5918      1.00000
     21    -104.9698      1.00000
     22    -104.8475      1.00000
     23    -104.7034      1.00000
     24     -95.1338      1.00000
     25     -95.1250      1.00000
     26     -95.1142      1.00000
     27     -95.1089      1.00000
     28     -95.0928      1.00000
     29     -95.0833      1.00000
     30     -94.4459      1.00000
     31     -94.4310      1.00000
     32     -94.4016      1.00000
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--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.953  16.068 -16.308  -0.019   0.004   0.030  -0.017   0.005
 16.068   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.308  -6.572  15.437  -0.001   0.005   0.001  -0.000  -0.005
 -0.019   0.000  -0.001 -73.299   0.003  -0.033 -63.908   0.004
  0.004  -0.007   0.005   0.003 -73.257  -0.022   0.004 -63.870
  0.030   0.001   0.001  -0.033  -0.022 -73.283  -0.030  -0.022
 -0.017  -0.000  -0.000 -63.908   0.004  -0.030 -55.773   0.005
  0.005  -0.008  -0.005   0.004 -63.870  -0.022   0.005 -55.739
  0.025   0.003   0.004  -0.030  -0.022 -63.891  -0.027  -0.021
 -0.001   0.007  -0.010   8.570  -0.009   0.000   5.005  -0.012
  0.035   0.016  -0.059  -0.009   8.568   0.013  -0.012   5.000
 -0.009  -0.017   0.040   0.000   0.013   8.555   0.008   0.021
 -0.039  -0.003  -0.017   0.017   0.000  -0.017   0.016   0.002
  0.006   0.005   0.008   0.015  -0.013   0.000   0.012  -0.012
  0.021  -0.001  -0.007   0.008   0.017  -0.010   0.008   0.014
 -0.029  -0.009  -0.013   0.000   0.015   0.017   0.002   0.015
  0.011   0.005   0.005   0.010   0.001   0.016   0.007  -0.000
  0.008  -0.004   0.065  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.044  -0.019   0.006   0.008  -0.020   0.005
 -0.020   0.000   0.012  -0.004  -0.013   0.003  -0.003  -0.016
 -0.011  -0.001   0.083   0.008  -0.003  -0.029   0.006  -0.002
  0.008  -0.000  -0.039  -0.016  -0.005  -0.005  -0.012  -0.003
  0.015   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.014
 -0.024  -0.017   0.009   0.025   0.002  -0.013   0.025   0.004
  0.014   0.002   0.003  -0.002   0.015   0.007  -0.003   0.015
  0.038   0.033  -0.024  -0.013  -0.010   0.037  -0.014  -0.013
 -0.020  -0.015   0.010   0.017   0.006  -0.010   0.016   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.005  -0.006  -0.005
 -0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.003
  0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.005   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.017  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.012   0.004   0.014   0.014
 -0.001  -0.000   0.002  -0.013  -0.006  -0.007  -0.012  -0.008
 -0.004  -0.007  -0.003   0.000  -0.018  -0.009   0.002  -0.015
  0.003   0.001  -0.005  -0.007   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.005   0.008  -0.004   0.015   0.009  -0.006
  0.002   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.053 -16.327  -0.029  -0.005   0.044  -0.026  -0.005
 16.053   3.749  -6.501   0.005  -0.003  -0.006   0.005  -0.002
-16.327  -6.501  15.833  -0.021  -0.029   0.039  -0.011  -0.015
 -0.029   0.005  -0.021 -73.280  -0.006  -0.010 -63.896  -0.001
 -0.005  -0.003  -0.029  -0.006 -73.237   0.002  -0.001 -63.858
  0.044  -0.006   0.039  -0.010   0.002 -73.281  -0.015  -0.005
 -0.026   0.005  -0.011 -63.896  -0.001  -0.015 -55.764   0.002
 -0.005  -0.002  -0.015  -0.001 -63.858  -0.005   0.002 -55.730
  0.040  -0.006   0.021  -0.015  -0.005 -63.890  -0.018  -0.010
 -0.027  -0.002   0.026   8.548  -0.040   0.054   4.995  -0.045
  0.000   0.006   0.033  -0.040   8.553   0.069  -0.045   4.996
  0.034  -0.003  -0.044   0.054   0.069   8.488   0.061   0.078
 -0.016  -0.029   0.032   0.022   0.010  -0.032   0.018   0.009
 -0.003   0.021  -0.022   0.013  -0.018   0.010   0.013  -0.015
  0.026  -0.009   0.009   0.010   0.024  -0.012   0.008   0.023
 -0.003  -0.037   0.038   0.010   0.021   0.004   0.009   0.017
  0.002   0.016  -0.016   0.004  -0.004   0.020   0.001  -0.004
 -0.036   0.013   0.075  -0.018  -0.005   0.020  -0.017  -0.004
  0.036  -0.010  -0.051  -0.010   0.017  -0.005  -0.008   0.015
 -0.033   0.006   0.019  -0.009  -0.016   0.009  -0.008  -0.012
 -0.057   0.017   0.092  -0.005  -0.019  -0.006  -0.004  -0.018
  0.025  -0.007  -0.042  -0.012   0.002  -0.017  -0.011   0.002
  0.084   0.042  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.064  -0.028   0.013  -0.015  -0.025   0.003  -0.015  -0.024
  0.035   0.006  -0.001   0.012  -0.015  -0.019   0.011  -0.015
  0.110   0.051  -0.024   0.003   0.038  -0.020   0.002   0.036
 -0.048  -0.023   0.011   0.026  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.012   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.019  -0.016  -0.016
  0.000  -0.000  -0.002   0.002   0.011   0.003   0.002   0.008
  0.003   0.001  -0.002  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.001   0.002  -0.015
 -0.002  -0.001   0.000  -0.005   0.012  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.016   0.046  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.041  -0.037   0.041   0.045
 -0.001  -0.001  -0.000  -0.013  -0.011  -0.001  -0.012  -0.016
 -0.006   0.000  -0.004   0.018   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001  -0.001   0.027  -0.015  -0.003   0.036
  0.004  -0.001   0.002  -0.003  -0.020   0.033   0.001  -0.023
  0.001   0.001   0.000  -0.025  -0.001  -0.007  -0.031  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.105  -0.000   0.032  -0.171   0.044  -0.034   0.183  -0.047  -0.000  -0.006   0.003   0.176  -0.113   0.016   0.215
  0.005  -0.000   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.032   0.001   2.307   0.226  -0.329  -0.346  -0.241   0.352   0.011   0.006  -0.009   0.051  -0.050   0.019   0.057
  0.000  -0.171   0.002   0.226   2.454  -0.444  -0.242  -0.501   0.475   0.006   0.015  -0.012   0.038  -0.009  -0.009   0.035
  0.001   0.044  -0.002  -0.329  -0.444   2.723   0.352   0.475  -0.791  -0.009  -0.012   0.022  -0.112   0.058  -0.043  -0.098
  0.001  -0.034  -0.001  -0.346  -0.242   0.352   0.392   0.258  -0.376  -0.010  -0.007   0.010  -0.056   0.054  -0.020  -0.062
 -0.000   0.183  -0.002  -0.241  -0.501   0.475   0.258   0.556  -0.508  -0.007  -0.015   0.013  -0.042   0.010   0.009  -0.039
 -0.001  -0.047   0.002   0.352   0.475  -0.791  -0.376  -0.508   0.868   0.010   0.013  -0.022   0.123  -0.063   0.047   0.106
  0.000  -0.000   0.000   0.011   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.013   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.013  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.176  -0.000   0.051   0.038  -0.112  -0.056  -0.042   0.123   0.001   0.002  -0.004   1.965   0.021  -0.003  -0.037
 -0.000  -0.113   0.000  -0.050  -0.009   0.058   0.054   0.010  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.004   0.024
 -0.000   0.016  -0.000   0.019  -0.009  -0.043  -0.020   0.009   0.047   0.001   0.001  -0.001  -0.003   0.004   1.999  -0.007
  0.001   0.215  -0.001   0.057   0.035  -0.098  -0.062  -0.039   0.106   0.002   0.001  -0.002  -0.037   0.024  -0.007   1.954
 -0.000  -0.096   0.000  -0.092  -0.017   0.033   0.100   0.019  -0.036  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.025
  0.000  -0.021  -0.000  -0.025  -0.021   0.039   0.027   0.023  -0.043  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.017  -0.022  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.007  -0.000  -0.008  -0.001   0.015   0.009   0.001  -0.016  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.028  -0.000  -0.022  -0.030   0.043   0.023   0.033  -0.047  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.011  -0.024  -0.012  -0.012   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.020  -0.026  -0.015  -0.018   0.023   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.000  -0.000   0.000  -0.007  -0.000  -0.000   0.004  -0.001   0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.001   0.002  -0.004  -0.003
 -0.000   0.000   0.000  -0.000   0.012   0.000  -0.000  -0.008   0.000   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.012   0.020   0.006   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.005   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.615  -0.001  -0.169  -0.387   0.382   0.184   0.422  -0.416  -0.005  -0.012   0.012  -0.106   0.067  -0.031  -0.114
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.096  -0.107  -0.067  -0.107   0.119   0.002   0.003  -0.003   0.070  -0.064   0.020   0.025
 -0.000  -0.387   0.001   0.096   0.228  -0.217  -0.107  -0.249   0.239   0.003   0.007  -0.007   0.040  -0.043  -0.042   0.082
  0.001   0.382  -0.001  -0.107  -0.217   0.242   0.119   0.239  -0.267  -0.003  -0.006   0.007  -0.073   0.030  -0.045  -0.100
  0.000   0.184  -0.000  -0.067  -0.107   0.119   0.073   0.118  -0.133  -0.002  -0.003   0.004  -0.076   0.070  -0.022  -0.027
  0.000   0.422  -0.001  -0.107  -0.249   0.239   0.118   0.271  -0.263  -0.003  -0.008   0.008  -0.043   0.047   0.046  -0.089
 -0.000  -0.416   0.001   0.119   0.239  -0.267  -0.133  -0.263   0.294   0.004   0.008  -0.008   0.079  -0.033   0.049   0.108
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.006  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.008  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.106   0.001   0.070   0.040  -0.073  -0.076  -0.043   0.079   0.003   0.001  -0.003   0.010  -0.008   0.001   0.017
  0.000   0.067  -0.000  -0.064  -0.043   0.030   0.070   0.047  -0.033  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.011
 -0.000  -0.031   0.000   0.020  -0.042  -0.045  -0.022   0.046   0.049   0.001  -0.002  -0.002   0.001  -0.002  -0.007   0.004
 -0.000  -0.114   0.001   0.025   0.082  -0.100  -0.027  -0.089   0.108   0.001   0.003  -0.004   0.017  -0.011   0.004   0.013
  0.000   0.047  -0.000   0.004  -0.017   0.066  -0.005   0.018  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.008  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.002   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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
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 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
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 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.001   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.005   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.000  -0.005   0.006
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  0.000   0.000  -0.000   0.002   0.000   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.003   0.001  -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   0.001   0.000  -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2669: real time      0.2676
    STRESS:  cpu time      2.7785: real time      2.7857
    FORCOR:  cpu time      0.4994: real time      0.5006
    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   992.33519   992.33519   992.33519
  Ewald    3012.09097  -543.61328 -5408.86578  -400.43232   261.53844 -2210.43043
  Hartree 25677.19469 22655.47739 18320.68609  -406.63881   231.72374 -2082.94078
  E(xc)   -4580.21178 -4580.30762 -4579.02355    -0.04066     0.21093    -0.29659
  Local  -44069.06470-37499.80898-28299.53283   804.91195  -492.16171  4290.74212
  n-local   442.91354   429.51075   416.41540     1.13469    -2.39725     3.44141
  augment  3756.10507  3757.10351  3759.50585     0.80946    -0.46101     0.41421
  Kinetic 14769.53627 14790.52274 14799.14266     0.43805     1.50469    -0.96980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89925     1.21970     0.66303     0.18236    -0.04217    -0.03985
  in kB       0.62459     0.84717     0.46052     0.12666    -0.02929    -0.02768
  external pressure =        0.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.72
      direct lattice vectors                 reciprocal lattice vectors
    13.846410442  0.148578754  0.066989919     0.071773021  0.041741404 -0.000008944
    -6.791915742 11.678458102 -0.120854531    -0.000916580  0.085101941  0.000701558
     0.069305810 -0.116131156 14.177744923    -0.000346941  0.000528201  0.070539101

  length of vectors
    13.847369621 13.510407429 14.178389924     0.083028377  0.085109769  0.070541932


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.256E+03 -.224E+03 -.401E+02   -.259E+03 0.224E+03 0.483E+02   0.324E+01 0.104E+00 -.809E+01
   0.203E+03 -.681E+02 0.317E+03   -.202E+03 0.722E+02 -.310E+03   -.143E+01 -.414E+01 -.656E+01
   -.659E+02 -.277E+03 -.203E+03   0.685E+02 0.286E+03 0.210E+03   -.253E+01 -.873E+01 -.705E+01
   -.153E+03 -.195E+03 0.146E+03   0.153E+03 0.197E+03 -.145E+03   0.415E+00 -.205E+01 -.105E+01
   0.300E+03 0.186E+03 -.287E+03   -.299E+03 -.188E+03 0.285E+03   -.842E+00 0.242E+01 0.134E+01
   -.320E+02 -.293E+03 -.228E+03   0.298E+02 0.293E+03 0.228E+03   0.219E+01 0.144E+00 -.297E+00
   0.356E+03 0.606E+02 -.199E+03   -.346E+03 -.701E+02 0.197E+03   -.960E+01 0.948E+01 0.280E+01
   -.138E+03 0.565E+03 0.376E+03   0.128E+03 -.563E+03 -.368E+03   0.104E+02 -.132E+01 -.859E+01
   -.294E+02 0.344E+03 0.281E+03   0.302E+02 -.344E+03 -.279E+03   -.762E+00 -.414E+00 -.179E+01
   -.204E+03 -.171E+03 0.169E+03   0.204E+03 0.163E+03 -.170E+03   0.338E-01 0.741E+01 0.164E+01
   0.247E+02 0.284E+03 0.296E+03   -.154E+02 -.288E+03 -.291E+03   -.934E+01 0.381E+01 -.482E+01
   -.261E+03 0.217E+02 -.281E+03   0.260E+03 -.255E+02 0.274E+03   0.500E+00 0.384E+01 0.691E+01
   0.110E+02 -.271E+03 -.150E+03   -.152E+02 0.267E+03 0.154E+03   0.417E+01 0.404E+01 -.316E+01
   -.738E+02 0.226E+03 0.186E+03   0.690E+02 -.224E+03 -.186E+03   0.476E+01 -.117E+01 -.166E+00
   -.491E+03 -.265E+03 0.226E+03   0.491E+03 0.263E+03 -.230E+03   -.733E+00 0.237E+01 0.353E+01
   0.146E+03 0.459E+03 0.297E+03   -.144E+03 -.464E+03 -.298E+03   -.213E+01 0.467E+01 0.783E+00
   -.239E+03 0.911E+02 -.149E+03   0.237E+03 -.920E+02 0.153E+03   0.190E+01 0.888E+00 -.455E+01
   -.345E+03 0.246E+03 -.327E+03   0.345E+03 -.246E+03 0.322E+03   0.191E+00 0.472E+00 0.551E+01
   0.282E+03 -.651E+02 0.218E+03   -.283E+03 0.683E+02 -.207E+03   0.944E+00 -.319E+01 -.108E+02
   0.339E+03 -.241E+03 0.131E+03   -.339E+03 0.246E+03 -.137E+03   -.261E+00 -.522E+01 0.653E+01
   -.400E+02 -.301E+03 -.162E+03   0.282E+02 0.301E+03 0.165E+03   0.118E+02 0.161E+00 -.328E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.140E+03   0.228E+01 -.803E+01 -.346E+01
   -.272E+02 -.362E+03 -.374E+03   0.318E+02 0.362E+03 0.370E+03   -.459E+01 0.128E+00 0.387E+01
   0.105E+03 0.378E+02 -.533E+02   -.106E+03 -.323E+02 0.528E+02   0.606E+00 -.580E+01 0.450E+00
   0.125E+03 0.113E+03 -.153E+03   -.123E+03 -.118E+03 0.151E+03   -.235E+01 0.505E+01 0.217E+01
   -.432E+02 -.168E+03 -.133E+03   0.473E+02 0.169E+03 0.129E+03   -.417E+01 -.127E+01 0.391E+01
   0.801E+02 -.997E+02 0.991E+02   -.805E+02 0.997E+02 -.964E+02   0.398E+00 -.729E-01 -.287E+01
   0.186E+03 -.836E+02 0.121E+03   -.185E+03 0.840E+02 -.127E+03   -.182E+00 -.442E+00 0.561E+01
   -.723E+02 0.771E+02 -.952E+02   0.740E+02 -.752E+02 0.101E+03   -.180E+01 -.193E+01 -.571E+01
   -.156E+03 0.903E+02 -.149E+03   0.156E+03 -.898E+02 0.148E+03   0.237E+00 -.494E+00 0.975E+00
   -.589E+02 0.956E+02 -.110E+03   0.590E+02 -.967E+02 0.108E+03   0.309E-02 0.112E+01 0.182E+01
   0.745E+02 0.134E+03 0.519E+02   -.782E+02 -.135E+03 -.497E+02   0.376E+01 0.881E+00 -.231E+01
   -.952E+02 -.470E+02 0.792E+02   0.919E+02 0.511E+02 -.777E+02   0.337E+01 -.436E+01 -.158E+01
   -.132E+03 -.466E+02 0.971E+02   0.137E+03 0.441E+02 -.961E+02   -.542E+01 0.261E+01 -.972E+00
   -.160E+03 -.154E+03 0.829E+02   0.161E+03 0.156E+03 -.838E+02   -.951E+00 -.217E+01 0.997E+00
   0.684E+02 -.660E+02 0.123E+03   -.678E+02 0.603E+02 -.128E+03   -.695E+00 0.603E+01 0.518E+01
   0.945E+02 0.751E+02 -.396E+02   -.924E+02 -.762E+02 0.434E+02   -.227E+01 0.113E+01 -.401E+01
   -.114E+03 0.221E+03 -.163E+03   0.149E+03 -.223E+03 0.169E+03   -.348E+02 0.276E+01 -.573E+01
   -.207E+03 0.222E+03 -.100E+03   0.224E+03 -.239E+03 0.975E+02   -.169E+02 0.170E+02 0.292E+01
   0.637E+02 -.133E+03 -.256E+03   -.451E+02 0.143E+03 0.279E+03   -.188E+02 -.996E+01 -.232E+02
   -.109E+03 -.158E+03 0.318E+03   0.130E+03 0.152E+03 -.341E+03   -.210E+02 0.558E+01 0.233E+02
   0.228E+03 0.594E+02 0.293E+03   -.233E+03 -.470E+02 -.320E+03   0.472E+01 -.124E+02 0.272E+02
   0.339E+02 -.454E+02 -.389E+03   -.997E+01 0.562E+02 0.410E+03   -.240E+02 -.109E+02 -.214E+02
   -.992E+02 -.109E+03 0.266E+03   0.129E+03 0.907E+02 -.274E+03   -.299E+02 0.187E+02 0.751E+01
   -.885E+02 -.237E+03 -.218E+03   0.101E+03 0.254E+03 0.223E+03   -.127E+02 -.174E+02 -.481E+01
   0.179E+03 -.216E+03 0.133E+03   -.196E+03 0.232E+03 -.130E+03   0.176E+02 -.166E+02 -.243E+01
   -.109E+03 -.491E+02 0.341E+03   0.103E+03 0.634E+02 -.348E+03   0.535E+01 -.143E+02 0.677E+01
   -.127E+03 -.105E+03 -.342E+03   0.129E+03 0.924E+02 0.363E+03   -.121E+01 0.121E+02 -.209E+02
   0.796E+02 -.686E+02 0.384E+03   -.592E+02 0.543E+02 -.406E+03   -.205E+02 0.143E+02 0.218E+02
   0.797E+02 0.110E+03 -.302E+03   -.101E+03 -.944E+02 0.325E+03   0.218E+02 -.157E+02 -.232E+02
   -.267E+02 0.143E+03 0.261E+03   0.492E+00 -.156E+03 -.278E+03   0.263E+02 0.127E+02 0.174E+02
   0.208E+02 0.117E+03 -.418E+03   -.413E+02 -.110E+03 0.443E+03   0.206E+02 -.770E+01 -.248E+02
   -.194E+03 0.141E+03 0.287E+03   0.190E+03 -.155E+03 -.306E+03   0.448E+01 0.141E+02 0.191E+02
   0.111E+03 0.139E+03 -.309E+03   -.131E+03 -.129E+03 0.330E+03   0.202E+02 -.102E+02 -.203E+02
   -.586E+02 -.177E+01 0.358E+03   0.405E+02 -.140E+02 -.381E+03   0.181E+02 0.158E+02 0.226E+02
   -.577E+02 -.244E+03 0.229E+01   0.472E+02 0.253E+03 0.166E+01   0.106E+02 -.869E+01 -.396E+01
   -.704E+02 -.194E+03 -.121E+03   0.675E+02 0.199E+03 0.131E+03   0.292E+01 -.543E+01 -.981E+01
   0.371E+03 -.507E+02 0.228E+03   -.399E+03 0.370E+02 -.237E+03   0.282E+02 0.138E+02 0.954E+01
   -.160E+03 0.372E+03 -.305E+02   0.186E+03 -.389E+03 0.425E+02   -.258E+02 0.171E+02 -.121E+02
   -.366E+03 -.290E+03 -.500E+02   0.378E+03 0.316E+03 0.648E+02   -.122E+02 -.262E+02 -.148E+02
   0.378E+03 0.431E+02 0.472E+02   -.405E+03 -.654E+02 -.415E+02   0.277E+02 0.223E+02 -.563E+01
   -.195E+03 0.246E+03 0.159E+03   0.232E+03 -.251E+03 -.164E+03   -.378E+02 0.538E+01 0.502E+01
   0.446E+03 -.363E+02 -.182E+03   -.467E+03 0.351E+02 0.196E+03   0.210E+02 0.115E+01 -.137E+02
   -.126E+02 0.432E+03 -.104E+03   0.313E+02 -.450E+03 0.127E+03   -.188E+02 0.186E+02 -.227E+02
   0.821E+02 -.396E+03 0.102E+02   -.105E+03 0.411E+03 -.258E+02   0.235E+02 -.156E+02 0.157E+02
   -.377E+03 0.781E+02 0.182E+02   0.403E+03 -.649E+02 -.319E+02   -.259E+02 -.133E+02 0.137E+02
   0.212E+03 -.347E+03 -.217E+02   -.244E+03 0.362E+03 0.146E+02   0.323E+02 -.145E+02 0.709E+01
   0.490E+02 -.332E+03 0.121E+03   -.732E+02 0.346E+03 -.144E+03   0.244E+02 -.133E+02 0.231E+02
   -.309E+03 -.148E+03 -.228E+03   0.326E+03 0.181E+03 0.234E+03   -.171E+02 -.334E+02 -.626E+01
   -.378E+03 0.551E+02 -.555E+02   0.405E+03 -.371E+02 0.445E+02   -.277E+02 -.180E+02 0.110E+02
   0.337E+03 0.315E+03 -.141E+03   -.341E+03 -.347E+03 0.138E+03   0.348E+01 0.320E+02 0.242E+01
   0.588E+02 0.205E+03 0.132E+03   -.573E+02 -.210E+03 -.140E+03   -.149E+01 0.508E+01 0.875E+01
   0.238E+02 0.208E+03 0.198E+03   -.438E+02 -.199E+03 -.197E+03   0.201E+02 -.903E+01 -.296E+00
   -.100E+03 -.234E+03 -.387E+03   0.111E+03 0.242E+03 0.407E+03   -.103E+02 -.820E+01 -.201E+02
   -.741E+02 -.320E+03 -.382E+03   0.767E+02 0.334E+03 0.402E+03   -.259E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.321E+03   0.270E+02 -.167E+02 -.241E+02
   -.997E+01 0.192E+03 0.298E+03   -.145E+02 -.200E+03 -.322E+03   0.246E+02 0.829E+01 0.242E+02
   -.267E+02 -.221E+03 0.377E+03   0.330E+02 0.219E+03 -.408E+03   -.629E+01 0.184E+01 0.308E+02
   0.709E+02 0.246E+03 -.462E+03   -.761E+02 -.244E+03 0.493E+03   0.517E+01 -.235E+01 -.307E+02
   0.576E+02 0.322E+03 0.394E+03   -.605E+02 -.336E+03 -.412E+03   0.287E+01 0.136E+02 0.176E+02
   0.282E+03 0.111E+02 -.270E+03   -.290E+03 -.359E+02 0.293E+03   0.803E+01 0.249E+02 -.228E+02
   -.138E+03 -.124E+03 0.344E+03   0.157E+03 0.100E+03 -.365E+03   -.193E+02 0.237E+02 0.212E+02
   -.288E+03 -.258E+03 0.374E+03   0.311E+03 0.250E+03 -.401E+03   -.234E+02 0.793E+01 0.270E+02
   0.852E+01 -.205E+03 -.418E+03   0.158E+02 0.208E+03 0.444E+03   -.244E+02 -.329E+01 -.265E+02
   0.108E+03 0.399E+03 0.498E+03   -.118E+03 -.412E+03 -.521E+03   0.957E+01 0.129E+02 0.231E+02
   0.216E+03 -.479E+02 0.278E+03   -.213E+03 0.723E+02 -.293E+03   -.296E+01 -.245E+02 0.145E+02
   -.172E+03 0.438E+02 -.331E+03   0.170E+03 -.659E+02 0.355E+03   0.209E+01 0.222E+02 -.244E+02
   0.317E+03 -.101E+03 0.308E+03   -.313E+03 0.127E+03 -.321E+03   -.389E+01 -.260E+02 0.136E+02
   0.178E+03 0.934E+02 0.353E+03   -.175E+03 -.826E+02 -.373E+03   -.339E+01 -.109E+02 0.192E+02
   -.169E+03 0.159E+02 -.314E+03   0.160E+03 -.402E+02 0.327E+03   0.934E+01 0.243E+02 -.140E+02
   -.301E+03 0.933E+02 -.340E+03   0.300E+03 -.118E+03 0.353E+03   0.124E+01 0.248E+02 -.129E+02
   0.177E+03 -.379E+03 0.150E+02   -.187E+03 0.399E+03 -.113E+02   0.954E+01 -.198E+02 -.372E+01
   0.163E+03 -.442E+03 0.510E+02   -.168E+03 0.465E+03 -.543E+02   0.510E+01 -.223E+02 0.333E+01
   0.771E+02 0.214E+03 -.462E+02   -.754E+02 -.221E+03 0.234E+02   -.170E+01 0.768E+01 0.229E+02
   -.125E+03 0.806E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.562E+01 0.245E+01 0.416E+01
   0.196E+03 0.309E+03 -.123E+03   -.201E+03 -.309E+03 0.978E+02   0.517E+01 0.477E+00 0.255E+02
   0.350E+03 0.338E+03 0.971E+02   -.369E+03 -.353E+03 -.107E+03   0.186E+02 0.146E+02 0.104E+02
   -.330E+03 -.709E+02 -.306E+02   0.352E+03 0.833E+02 0.779E+01   -.219E+02 -.124E+02 0.229E+02
   -.442E+03 -.684E+02 -.889E+02   0.458E+03 0.790E+02 0.664E+02   -.161E+02 -.107E+02 0.226E+02
   0.127E+03 -.369E+03 -.950E+02   -.134E+03 0.386E+03 0.691E+02   0.667E+01 -.170E+02 0.260E+02
   0.303E+03 0.683E+02 0.452E+02   -.319E+03 -.815E+02 -.198E+02   0.155E+02 0.133E+02 -.255E+02
   -.897E+02 0.234E+03 0.275E+02   0.956E+02 -.240E+03 -.217E+01   -.592E+01 0.626E+01 -.254E+02
   0.431E+03 0.420E+02 0.138E+03   -.450E+03 -.486E+02 -.132E+03   0.194E+02 0.663E+01 -.577E+01
   0.318E+03 -.168E+02 0.640E+02   -.349E+03 0.192E+02 -.677E+02   0.321E+02 -.244E+01 0.373E+01
   -.263E+03 0.475E+03 -.796E+02   0.274E+03 -.500E+03 0.883E+02   -.110E+02 0.251E+02 -.875E+01
   -.237E+03 0.523E+03 -.846E+02   0.246E+03 -.544E+03 0.920E+02   -.862E+01 0.212E+02 -.742E+01
   -.185E+03 -.202E+03 0.767E+02   0.197E+03 0.206E+03 -.525E+02   -.124E+02 -.382E+01 -.244E+02
   -.176E+03 -.264E+03 0.783E+02   0.181E+03 0.280E+03 -.553E+02   -.507E+01 -.157E+02 -.231E+02
   -.136E+03 -.308E+03 0.102E+02   0.134E+03 0.306E+03 0.979E+01   0.240E+01 0.256E+01 -.201E+02
 -----------------------------------------------------------------------------------------------
   -.184E+02 -.154E+02 0.256E+02   0.000E+00 -.102E-11 0.645E-12   0.185E+02 0.158E+02 -.254E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01652      3.91497      4.12139         0.041782     -0.074004      0.108055
     -1.27776      2.56413     12.49413         0.020601      0.005289      0.054073
     12.26383      2.86570      1.46509         0.041021     -0.011564     -0.025150
      3.13449      7.71951      7.85103         0.014202      0.004988     -0.015015
      4.06145      3.90041      6.25440         0.027239     -0.012516      0.011732
     -1.22470     10.37979     10.95663         0.010362     -0.013666      0.009752
      5.19746      9.18376      1.39947         0.006060      0.017111     -0.027411
      8.35932      1.45570      3.06825         0.001860     -0.000797     -0.001913
      8.67220      8.89566     12.79228         0.005416      0.010475     -0.008144
     -3.69983     11.37721     12.80705         0.000342     -0.007658     -0.015194
      5.60135      8.83226     12.55896         0.005692     -0.009620      0.008932
      8.36923      9.21594      1.50805        -0.001135      0.011850     -0.017218
      1.51588      2.74360      1.63880        -0.006908      0.012114     -0.011342
     -1.36556      5.14144      7.68937        -0.001063     -0.003280     -0.011379
      9.87929      4.18560      3.21816        -0.031518      0.040783      0.006393
      5.36779      1.31797      3.08016        -0.004032     -0.010279     -0.010081
      1.74883      5.07369     10.99948         0.007882     -0.015710      0.011102
      8.64231      1.18493      6.14146        -0.004772     -0.000479     -0.015127
     -1.37423     10.49844      7.89368        -0.003085     -0.007418      0.004612
      5.35987      6.78510      3.26376        -0.007943     -0.013404      0.019273
      1.78652     10.48751     10.94124        -0.010835     -0.005307      0.012895
     -2.71419      7.76108     10.84748         0.006880     -0.003433     -0.001042
      8.57411      6.49247      6.44266        -0.004274      0.012593     -0.013791
     -1.33284      5.06088     10.91629         0.023232      0.013874     -0.007888
      5.57189      1.33768      6.31376        -0.005839      0.019040     -0.035879
      5.51387      6.61047      6.46955         0.056802      0.045047     -0.003466
     -2.91666      7.73790      7.70876         0.005106     -0.017870      0.002380
      3.79945      4.02203      3.15552        -0.002712     -0.019533     -0.032199
      3.21402      7.76482     11.01261        -0.019225      0.012207      0.022764
     10.19255      3.93049      6.34439         0.002999      0.017158      0.020244
      3.00654      0.05939      1.79945         0.056030      0.010269     -0.026468
      1.73296      5.05682      7.74654        -0.013013      0.010929     -0.008792
      1.74554     10.33615      7.72155         0.004831     -0.012022      0.018900
      1.80177      2.49784     12.61884         0.007398      0.008021      0.002836
      8.39055      6.75063      3.23062         0.075907     -0.038945      0.004903
     11.02475      0.02676     12.48085        -0.104039     -0.012348      0.008068
     10.73218      0.29342      1.31338        -0.043799      0.043159     -0.019318
     11.96360      1.18675      1.45457         0.031994      0.000701      0.004903
     -1.31002      8.75677     10.79163         0.015062     -0.005428     -0.003565
      0.08697      5.25758     11.44928        -0.041910     -0.008503     -0.001561
     -1.89565      6.70072      7.16397        -0.009850      0.010719     -0.011935
      2.28302      6.44748      7.27537        -0.010991     -0.022822     -0.011392
      7.01606      1.52327      6.74302        -0.004654     -0.015466      0.021349
      5.20096     10.58151     12.25157         0.026012     -0.030742     -0.013008
      6.69392      9.68203      1.56434        -0.010313      0.055631      0.003750
     -5.07832     10.36944     12.86777        -0.005027     -0.007852      0.018260
      8.51948      3.07667      3.13064        -0.042849      0.044689      0.000463
      4.87625      5.21682      6.75418        -0.041000     -0.054951      0.012370
      4.70460      2.91406      2.65226        -0.003797      0.034902      0.007741
      2.35626      8.90810     11.49403         0.025478     -0.023571      0.003824
      0.29348     10.10383      7.38145         0.000420     -0.001913     -0.018587
      9.20834      4.94574      6.94910         0.031641     -0.011106      0.014222
      0.28617      2.28214     12.20254        -0.031003     -0.013845     -0.042461
      2.06326      1.21003      2.19976        -0.014867      0.000046      0.018502
      6.97314      6.39576      2.73505        -0.048374     -0.039132     -0.013487
     11.09907      3.56055      2.22936        -0.018696     -0.014809     -0.010682
     -2.32639     10.91601     11.96128        -0.002247     -0.014720      0.004656
     -1.83457      3.66781     11.44651        -0.020581      0.001063     -0.009717
     11.53586      4.01666      7.07808         0.006755     -0.018782     -0.007556
      4.67230      7.58594      7.35594        -0.011572      0.006844      0.014212
      4.92931      0.12526      6.93142        -0.027826     -0.025937      0.023681
      4.67034      7.94882     11.31808         0.013868     -0.014877      0.002473
      4.70867      8.17563      2.53937         0.012522      0.031862      0.016956
      4.22616      0.08553      2.72712        -0.021482     -0.011495     -0.024041
     -4.23230      7.60818      6.93007         0.004495      0.020191      0.003788
      2.32640      3.65571     11.77495         0.007208      0.000088     -0.003818
      2.41805      3.94815      2.54671         0.027967      0.013063     -0.014416
      3.02687     11.63742     11.47194         0.049186      0.023951      0.026917
      8.74659      8.17002      2.88969        -0.038147      0.019812     -0.012489
      2.37574     11.48473      6.97020         0.004954     -0.000311     -0.013272
      2.63614      3.99311      7.08509         0.006732     -0.007538     -0.006822
     -4.07474      8.20883     11.70332        -0.008479      0.010368      0.010790
      9.51128      0.89218      1.96710         0.013266      0.037569     -0.016207
     -0.14268      2.93034      1.98132        -0.004833      0.002990      0.021508
      0.24702     10.81511     11.48882        -0.004432     -0.011824      0.020355
     -2.26123      6.11530     11.41505        -0.000710     -0.011917      0.013100
      0.33660      4.90996      7.21903         0.019678     -0.001141     -0.004651
      2.52008      9.04880      7.20838        -0.011269      0.024229     -0.011336
      4.76890      2.59110      6.85535        -0.024123      0.017833      0.000671
      7.20598      8.51237     12.22715        -0.004221      0.008977     -0.016489
      4.21012     10.58066      1.68473        -0.024706     -0.007661      0.031132
      2.53831      1.25950     12.25187         0.010320     -0.017534     -0.031371
      9.38058      5.74798      2.64303        -0.022645      0.038713      0.008887
      6.90540      6.64838      7.02641        -0.022278     -0.004015      0.001584
      6.94408      1.07116      2.46253         0.004444      0.013000     -0.021963
     -2.35878      9.12833      7.46267         0.003921     -0.002432      0.000806
      2.69160      6.42997     11.50739         0.006623      0.010605      0.008169
      4.36331      5.39587      2.92647         0.018103      0.007900      0.001041
     11.74416      1.35636     12.18957         0.021175      0.028716     -0.027162
     -4.49670     10.43263      1.88272        -0.000221     -0.025714     -0.014824
      9.66387      2.52155      6.54843         0.006786      0.005921      0.036194
     -1.57920      2.99160     13.98803         0.024004     -0.017453     -0.029086
     -1.42087     11.03979      9.48237         0.012745      0.003442      0.007091
     -1.29683      4.93360      9.40543        -0.002784     -0.006939      0.025164
      3.06963      7.69827      9.43827        -0.002849     -0.003259      0.021443
      5.41050      1.34303      4.82229        -0.002757     -0.027252      0.030208
      4.87610      8.58818     14.10168         0.011298      0.039185      0.057321
      3.49473      0.29268      0.37853        -0.007884      0.021934      0.031671
     10.43390      4.25563      4.87564         0.003799     -0.026071     -0.004079
      5.32901      7.00600      5.03803         0.001539     -0.008097     -0.011198
     -3.18286      7.42844      9.16526         0.002762     -0.009274     -0.006878
      1.86386      4.94506      9.24312         0.007589     -0.000907     -0.007768
      3.58822      3.84182      4.72228        -0.023747      0.010832     -0.016478
     10.41823      0.14373     13.95402         0.015287      0.008717     -0.028170
      8.80905      8.37983      0.09093        -0.010539     -0.028019     -0.003280
      8.70692      0.79120      4.47565         0.012206      0.027574     -0.015516
      2.02662     10.44156      9.20113        -0.010116     -0.000561     -0.038892
      1.83630      2.87221     14.08894        -0.020300     -0.026398     -0.008781
      8.39604      6.59262      4.75157        -0.003211     -0.006852     -0.012359
 -----------------------------------------------------------------------------------
    total drift:                                0.101551      0.380453      0.201123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77408477 eV

  energy  without entropy=    -1005.77408477  energy(sigma->0) =    -1005.77408477
 
 d Force = 0.1647497E-02[ 0.164E-02, 0.165E-02]  d Energy = 0.1544824E-02 0.103E-03
 d Force =-0.2146534E+01[-0.214E+01,-0.215E+01]  d Ewald  =-0.1990586E+01-0.156E+00


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


    POTLOK:  cpu time      2.3723: real time      2.3785


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


 stress matrix after NEB project (eV)
      0.89925      0.18085     -0.03985
      0.18236      1.21970     -0.04297
     -0.04084     -0.04217      0.66303
  FORCES: max atom, RMS     0.137470    0.037815
  FORCE total and by dimension    0.394800    0.108055
  Stress total and by dimension    1.675936    1.219699
 Conjugate gradient step on ions:
 trial-energy change:   -0.001545  1 .order   -0.001638   -0.001659   -0.001617
  (g-gl).g = 0.108E-01      g.g   = 0.109E-01  gl.gl    = 0.516E-02
 g(Force)  = 0.103E-01   g(Stress)= 0.645E-03 ortho     = 0.580E-03
 gamma     =   2.08315
 trial     =   0.13694
 opt step  =   0.54776  (harmonic =   5.33880) maximal distance =0.01686269
 next E    = -1005.804885   (d E  =  -0.03235)


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


    WAVPRE:  cpu time      0.0173: real time      0.0175
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46700.63 KBytes
  max/ min on nodes  :       1763.78       1018.48

    ORTHCH:  cpu time      0.1623: real time      0.1627
    POTLOK:  cpu time      2.2041: real time      2.2097
    EDDIAG:  cpu time      0.4937: real time      0.4952
     LOOP+:  cpu time     68.1889: real time     68.3723


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7487: real time      2.7558
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7557: real time      2.7628

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.2521535E-01  (-0.8853172E+00)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2230853 magnetization       0.0169442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66663.41096670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87685741
  PAW double counting   =     84689.82591049   -92123.93121805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.76032480
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74886373 eV

  energy without entropy =    -1005.74886373  energy(sigma->0) =    -1005.74886373


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




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


    TRIAL :  cpu time      2.8771: real time      2.8847
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8783: real time      2.8860

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) :-0.2075638E-01  (-0.2075637E-01)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2230853 magnetization       0.0169442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66663.41096670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87685741
  PAW double counting   =     84689.82591049   -92123.93121805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.78108118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76962011 eV

  energy without entropy =    -1005.76962011  energy(sigma->0) =    -1005.76962011


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




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


    TRIAL :  cpu time      3.3377: real time      3.3466
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3386: real time      3.3479

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.1159188E-02  (-0.1159186E-02)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2230853 magnetization       0.0169442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66663.41096670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87685741
  PAW double counting   =     84689.82591049   -92123.93121805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.78224036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77077930 eV

  energy without entropy =    -1005.77077930  energy(sigma->0) =    -1005.77077930


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




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1448: real time      3.1530
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1458: real time      3.1543

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.1592269E-03  (-0.1592275E-03)
 number of electron     771.0000017 magnetization       1.0000000
 augmentation part      164.2230853 magnetization       0.0169442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66663.41096670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87685741
  PAW double counting   =     84689.82591049   -92123.93121805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.78239959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77093853 eV

  energy without entropy =    -1005.77093853  energy(sigma->0) =    -1005.77093853


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




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2464: real time      2.2522
    CORREC:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.1565: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      2.4045: real time      2.4108

 eigenvalue-minimisations  :  2210
 total energy-change (2. order) :-0.6514936E-05  (-0.6514367E-05)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2178477 magnetization       0.0179800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66663.41096670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.87685741
  PAW double counting   =     84689.82591049   -92123.93121805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.78240611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77094504 eV

  energy without entropy =    -1005.77094504  energy(sigma->0) =    -1005.77094504


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4796
    SETDIJ:  cpu time      1.7505: real time      1.7548
    TRIAL :  cpu time      1.8701: real time      1.8752
    CORREC:  cpu time      3.1645: real time      3.1728
    CHARGE:  cpu time      0.1387: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4033: real time      7.4234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3978054E-02  (-0.3348949E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2222599 magnetization       0.0180598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66655.87015001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.43939764
  PAW double counting   =     84698.78836675   -92132.99094805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21761.79246734
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77492310 eV

  energy without entropy =    -1005.77492310  energy(sigma->0) =    -1005.77492310


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




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


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.7783: real time      1.7829
    TRIAL :  cpu time      1.9143: real time      1.9197
    CORREC:  cpu time      3.1547: real time      3.1631
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4393: real time      7.4594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3266579E-03  (-0.1130575E-02)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2254524 magnetization       0.0181979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66656.80740613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.47977308
  PAW double counting   =     84699.44618965   -92134.05228569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.49239858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77524976 eV

  energy without entropy =    -1005.77524976  energy(sigma->0) =    -1005.77524976


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4546
    SETDIJ:  cpu time      1.7783: real time      1.7827
    TRIAL :  cpu time      1.8176: real time      1.8226
    CORREC:  cpu time      3.1264: real time      3.1347
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3160: real time      7.3355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7307324E-03  (-0.2517878E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2288503 magnetization       0.0180764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.94898955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69585853
  PAW double counting   =     84692.87819206   -92127.01413420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.03778524
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77598049 eV

  energy without entropy =    -1005.77598049  energy(sigma->0) =    -1005.77598049


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      1.7697: real time      1.7743
    TRIAL :  cpu time      1.9965: real time      2.0019
    CORREC:  cpu time      3.1101: real time      3.1184
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4737: real time      7.4940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2839763E-03  (-0.2526826E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2325620 magnetization       0.0178395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66661.29788735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78565628
  PAW double counting   =     84690.38607854   -92124.44334888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.85764097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77626446 eV

  energy without entropy =    -1005.77626446  energy(sigma->0) =    -1005.77626446


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.7710: real time      1.7756
    TRIAL :  cpu time      1.8874: real time      1.8926
    CORREC:  cpu time      3.2023: real time      3.2107
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4522: real time      7.4721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647603E-03  (-0.1282093E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2350607 magnetization       0.0176272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66661.93341464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82595882
  PAW double counting   =     84689.43012558   -92123.55604446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.19403244
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77652923 eV

  energy without entropy =    -1005.77652923  energy(sigma->0) =    -1005.77652923


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4572
    SETDIJ:  cpu time      1.7664: real time      1.7710
    TRIAL :  cpu time      1.9007: real time      1.9061
    CORREC:  cpu time      3.1434: real time      3.1517
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4070: real time      7.4271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229785E-03  (-0.1126253E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2369243 magnetization       0.0174646

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66661.97617631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82913004
  PAW double counting   =     84689.33626938   -92123.52884820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08790503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77665220 eV

  energy without entropy =    -1005.77665220  energy(sigma->0) =    -1005.77665220


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8006: real time      1.8052
    TRIAL :  cpu time      1.8629: real time      1.8681
    CORREC:  cpu time      3.1431: real time      3.1515
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4041: real time      7.4239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9759309E-04  (-0.1933565E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2385858 magnetization       0.0173556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66661.66180105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.80946824
  PAW double counting   =     84689.85718816   -92124.11874719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.31373588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77674980 eV

  energy without entropy =    -1005.77674980  energy(sigma->0) =    -1005.77674980


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4581
    SETDIJ:  cpu time      1.8762: real time      1.8812
    TRIAL :  cpu time      2.0030: real time      2.0087
    CORREC:  cpu time      3.1399: real time      3.1482
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.6160: real time      7.6366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507303E-03  (-0.1026416E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2373799 magnetization       0.0174270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66661.03503541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76647407
  PAW double counting   =     84691.38553478   -92125.77620975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.76854213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77690053 eV

  energy without entropy =    -1005.77690053  energy(sigma->0) =    -1005.77690053


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4641: real time      0.4652
    SETDIJ:  cpu time      1.7708: real time      1.7755
    TRIAL :  cpu time      1.9267: real time      1.9320
    CORREC:  cpu time      3.1978: real time      3.2062
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4994: real time      7.5195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6656359E-04  (-0.4324523E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2340805 magnetization       0.0175493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66660.72689323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74322852
  PAW double counting   =     84692.45901040   -92126.87787221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02531848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77696709 eV

  energy without entropy =    -1005.77696709  energy(sigma->0) =    -1005.77696709


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.7834: real time      1.7880
    TRIAL :  cpu time      2.0407: real time      2.0462
    CORREC:  cpu time      3.1321: real time      3.1404
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.5488: real time      7.5692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334290E-04  (-0.4550969E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2304109 magnetization       0.0175891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66660.52713089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72902107
  PAW double counting   =     84693.12297472   -92127.46654278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.28619047
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77699043 eV

  energy without entropy =    -1005.77699043  energy(sigma->0) =    -1005.77699043


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.7795: real time      1.7841
    TRIAL :  cpu time      1.8173: real time      1.8223
    CORREC:  cpu time      3.1446: real time      3.1530
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3394: real time      7.3589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4495737E-04  (-0.5123095E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2251268 magnetization       0.0176504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66660.42482198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72321250
  PAW double counting   =     84693.33357254   -92127.56352525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.49635112
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77703539 eV

  energy without entropy =    -1005.77703539  energy(sigma->0) =    -1005.77703539


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      1.7908: real time      1.7954
    TRIAL :  cpu time      1.9077: real time      1.9128
    CORREC:  cpu time     12.6178: real time     12.6515
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time     16.9205: real time     16.9656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5585568E-04  (-0.4659463E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2138902 magnetization       0.0173728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66660.34104049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71560683
  PAW double counting   =     84693.88745587   -92128.01717957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.67281181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77709125 eV

  energy without entropy =    -1005.77709125  energy(sigma->0) =    -1005.77709125


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5338: real time      0.5353
    SETDIJ:  cpu time      1.7735: real time      1.7780
    TRIAL :  cpu time      1.8235: real time      1.8284
    CORREC:  cpu time      3.1042: real time      3.1126
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3750: real time      7.3951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6766270E-04  (-0.1792111E-03)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2175602 magnetization       0.0175869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.26358899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65364748
  PAW double counting   =     84694.84638527   -92128.73766134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.92668391
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77702358 eV

  energy without entropy =    -1005.77702358  energy(sigma->0) =    -1005.77702358


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4534
    SETDIJ:  cpu time      1.7802: real time      1.7847
    TRIAL :  cpu time      1.8658: real time      1.8710
    CORREC:  cpu time      3.1205: real time      3.1288
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3589: real time      7.3787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1781539E-03  (-0.4325683E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2191834 magnetization       0.0176667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.68185019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67013218
  PAW double counting   =     84695.20092932   -92129.34597525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.27131571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77720174 eV

  energy without entropy =    -1005.77720174  energy(sigma->0) =    -1005.77720174


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4556: real time      0.4569
    SETDIJ:  cpu time      1.8061: real time      1.8106
    TRIAL :  cpu time      1.9401: real time      1.9454
    CORREC:  cpu time      3.1545: real time      3.1628
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.4996: real time      7.5200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4629200E-04  (-0.3394280E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2240604 magnetization       0.0177769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.49202155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66355275
  PAW double counting   =     84694.69378732   -92128.80117598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.49226849
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77724803 eV

  energy without entropy =    -1005.77724803  energy(sigma->0) =    -1005.77724803


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4718
    SETDIJ:  cpu time      1.8068: real time      1.8115
    TRIAL :  cpu time      1.8530: real time      1.8581
    CORREC:  cpu time      3.1199: real time      3.1281
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.3919: real time      7.4119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3309330E-04  (-0.1345183E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2248243 magnetization       0.0177111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.65698743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67179687
  PAW double counting   =     84694.30723512   -92128.56821684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.18198676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77728112 eV

  energy without entropy =    -1005.77728112  energy(sigma->0) =    -1005.77728112


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4629: real time      0.4640
    SETDIJ:  cpu time      1.7924: real time      1.7970
    TRIAL :  cpu time      1.9275: real time      1.9328
    CORREC:  cpu time      3.1213: real time      3.1295
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4448: real time      7.4643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294767E-04  (-0.2797995E-05)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2244791 magnetization       0.0176810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.66115573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67354655
  PAW double counting   =     84694.00968443   -92128.25320054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.19704670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77729407 eV

  energy without entropy =    -1005.77729407  energy(sigma->0) =    -1005.77729407


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      1.7888: real time      1.7934
    TRIAL :  cpu time      1.8462: real time      1.8513
    CORREC:  cpu time      3.1914: real time      3.1998
    EDDIAG:  cpu time      0.4980: real time      0.4992
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.9215: real time      7.9450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3210152E-07  (-0.1444629E-05)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2241686 magnetization       0.0176739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.49351571
  Ewald energy   TEWEN  =     -2934.11947939
  -Hartree energ DENC   =    -66659.67984327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67490050
  PAW double counting   =     84693.96803654   -92128.19234287
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.19892286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77729404 eV

  energy without entropy =    -1005.77729404  energy(sigma->0) =    -1005.77729404


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


  average scaling for gradient   0.3323


 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 -86.6991       2 -54.2467       3 -52.9060       4 -54.9425       5 -54.9203
       6 -50.7021       7 -52.0280       8 -52.7764       9 -50.2869      10-103.8812
      11-104.7643      12-104.0163      13-105.4016      14-106.1407      15-105.1946
      16-105.3760      17-106.4165      18-105.6511      19-105.1086      20-105.6056
      21-105.4676      22-104.1438      23-105.8662      24 -85.3489      25 -85.3402
      26 -86.3260      27 -84.5813      28 -85.5000      29 -85.5750      30 -84.9182
      31 -84.0026      32 -86.5165      33 -85.5114      34 -85.2134      35 -84.4328
      36 -86.1450      37 -86.3980      38-126.5221      39-122.8537      40-125.6771
      41-125.0817      42-127.3403      43-125.4566      44-125.7077      45-123.4026
      46-122.5180      47-124.9496      48-127.2065      49-125.5376      50-125.5304
      51-125.4546      52-125.1931      53-126.3789      54-124.5300      55-124.9195
      56-124.3208      57-122.6673      58-126.3974      59-125.2128      60-127.1165
      61-125.2108      62-125.3542      63-123.8059      64-124.4390      65-124.9209
      66-125.5072      67-125.3558      68-125.8650      69-124.3676      70-125.4979
      71-127.0581      72-122.5443      73-126.5671      74-124.2648      75-123.1085
      76-124.9873      77-126.2638      78-126.7574      79-126.6032      80-122.6915
      81-126.2347      82-124.8111      83-124.7352      84-126.0794      85-124.0831
      86-124.8749      87-125.7951      88-125.5269      89-126.9226      90-124.2038
      91-125.2261      92-125.6993      93-122.9779      94-125.6716      95-126.9806
      96-125.4360      97-123.6448      98-124.1710      99-125.1209     100-126.1162
     101-124.5380     102-126.5134     103-126.7802     104-127.4110     105-122.3229
     106-124.2524     107-125.6289     108-125.4164     109-125.0155
 
 
 
 E-fermi :   0.8330     XC(G=0):  -6.6110     alpha+bet : -6.0975

 Fermi energy:         0.8330268023

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8886      1.00000
      2    -140.8807      1.00000
      3    -140.1942      1.00000
      4    -138.8407      1.00000
      5    -138.7174      1.00000
      6    -137.9633      1.00000
      7    -136.6357      1.00000
      8    -136.2193      1.00000
      9    -114.0354      1.00000
     10    -107.2406      1.00000
     11    -106.9648      1.00000
     12    -106.6894      1.00000
     13    -106.4771      1.00000
     14    -106.4288      1.00000
     15    -106.2889      1.00000
     16    -106.2251      1.00000
     17    -106.1977      1.00000
     18    -106.0191      1.00000
     19    -105.9330      1.00000
     20    -105.5866      1.00000
     21    -104.9681      1.00000
     22    -104.8391      1.00000
     23    -104.7034      1.00000
     24     -95.1272      1.00000
     25     -95.1211      1.00000
     26     -95.1111      1.00000
     27     -95.1009      1.00000
     28     -95.0855      1.00000
     29     -95.0791      1.00000
     30     -94.4317      1.00000
     31     -94.4168      1.00000
     32     -94.3876      1.00000
     33     -93.1121      1.00000
     34     -93.0519      1.00000
     35     -92.9980      1.00000
     36     -92.9968      1.00000
     37     -92.9174      1.00000
     38     -92.8832      1.00000
     39     -92.2537      1.00000
     40     -92.1447      1.00000
     41     -92.1368      1.00000
     42     -90.8597      1.00000
     43     -90.8492      1.00000
     44     -90.8416      1.00000
     45     -90.4390      1.00000
     46     -90.4331      1.00000
     47     -90.4238      1.00000
     48     -69.9759      1.00000
     49     -69.9607      1.00000
     50     -69.8915      1.00000
     51     -66.9975      1.00000
     52     -66.9644      1.00000
     53     -66.9466      1.00000
     54     -66.7248      1.00000
     55     -66.6812      1.00000
     56     -66.6749      1.00000
     57     -66.4441      1.00000
     58     -66.4140      1.00000
     59     -66.3977      1.00000
     60     -66.2303      1.00000
     61     -66.2053      1.00000
     62     -66.1990      1.00000
     63     -66.1798      1.00000
     64     -66.1624      1.00000
     65     -66.1125      1.00000
     66     -66.0482      1.00000
     67     -66.0447      1.00000
     68     -65.9731      1.00000
     69     -65.9688      1.00000
     70     -65.9621      1.00000
     71     -65.9582      1.00000
     72     -65.9315      1.00000
     73     -65.9268      1.00000
     74     -65.8796      1.00000
     75     -65.7588      1.00000
     76     -65.7475      1.00000
     77     -65.7348      1.00000
     78     -65.6956      1.00000
     79     -65.6699      1.00000
     80     -65.6163      1.00000
     81     -65.3684      1.00000
     82     -65.3263      1.00000
     83     -65.2483      1.00000
     84     -64.7403      1.00000
     85     -64.7063      1.00000
     86     -64.6398      1.00000
     87     -64.6053      1.00000
     88     -64.5693      1.00000
     89     -64.5271      1.00000
     90     -64.4784      1.00000
     91     -64.4346      1.00000
     92     -64.3812      1.00000
     93     -26.0593      1.00000
     94     -26.0464      1.00000
     95     -25.6557      1.00000
     96     -25.1964      1.00000
     97     -25.0798      1.00000
     98     -24.9772      1.00000
     99     -24.9017      1.00000
    100     -24.8532      1.00000
    101     -24.7457      1.00000
    102     -24.5567      1.00000
    103     -24.1999      1.00000
    104     -24.1775      1.00000
    105     -23.8542      1.00000
    106     -23.8280      1.00000
    107     -23.8001      1.00000
    108     -23.6912      1.00000
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    520       9.7251      0.00000
 Fermi energy:         0.8330268023

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8886      1.00000
      2    -140.8793      1.00000
      3    -140.1942      1.00000
      4    -138.8406      1.00000
      5    -138.7172      1.00000
      6    -137.9633      1.00000
      7    -136.6357      1.00000
      8    -136.2193      1.00000
      9    -114.0211      1.00000
     10    -107.2406      1.00000
     11    -106.9648      1.00000
     12    -106.6895      1.00000
     13    -106.4771      1.00000
     14    -106.4289      1.00000
     15    -106.2889      1.00000
     16    -106.2251      1.00000
     17    -106.1978      1.00000
     18    -106.0191      1.00000
     19    -105.9329      1.00000
     20    -105.5866      1.00000
     21    -104.9681      1.00000
     22    -104.8391      1.00000
     23    -104.7034      1.00000
     24     -95.1272      1.00000
     25     -95.1194      1.00000
     26     -95.1110      1.00000
     27     -95.1000      1.00000
     28     -95.0855      1.00000
     29     -95.0787      1.00000
     30     -94.4317      1.00000
     31     -94.4168      1.00000
     32     -94.3876      1.00000
     33     -93.1120      1.00000
     34     -93.0518      1.00000
     35     -92.9980      1.00000
     36     -92.9967      1.00000
     37     -92.9170      1.00000
     38     -92.8831      1.00000
     39     -92.2537      1.00000
     40     -92.1447      1.00000
     41     -92.1368      1.00000
     42     -90.8597      1.00000
     43     -90.8492      1.00000
     44     -90.8416      1.00000
     45     -90.4390      1.00000
     46     -90.4331      1.00000
     47     -90.4238      1.00000
     48     -69.9563      1.00000
     49     -69.9300      1.00000
     50     -69.8597      1.00000
     51     -66.9974      1.00000
     52     -66.9644      1.00000
     53     -66.9466      1.00000
     54     -66.7248      1.00000
     55     -66.6812      1.00000
     56     -66.6749      1.00000
     57     -66.4441      1.00000
     58     -66.4141      1.00000
     59     -66.3977      1.00000
     60     -66.2303      1.00000
     61     -66.2053      1.00000
     62     -66.1991      1.00000
     63     -66.1798      1.00000
     64     -66.1625      1.00000
     65     -66.1123      1.00000
     66     -66.0482      1.00000
     67     -66.0447      1.00000
     68     -65.9731      1.00000
     69     -65.9689      1.00000
     70     -65.9620      1.00000
     71     -65.9582      1.00000
     72     -65.9317      1.00000
     73     -65.9268      1.00000
     74     -65.8797      1.00000
     75     -65.7587      1.00000
     76     -65.7476      1.00000
     77     -65.7347      1.00000
     78     -65.6956      1.00000
     79     -65.6699      1.00000
     80     -65.6162      1.00000
     81     -65.3684      1.00000
     82     -65.3263      1.00000
     83     -65.2483      1.00000
     84     -64.7403      1.00000
     85     -64.7063      1.00000
     86     -64.6398      1.00000
     87     -64.6052      1.00000
     88     -64.5693      1.00000
     89     -64.5270      1.00000
     90     -64.4784      1.00000
     91     -64.4346      1.00000
     92     -64.3812      1.00000
     93     -26.0588      1.00000
     94     -26.0419      1.00000
     95     -25.6479      1.00000
     96     -25.1942      1.00000
     97     -25.0793      1.00000
     98     -24.9644      1.00000
     99     -24.9013      1.00000
    100     -24.8531      1.00000
    101     -24.7329      1.00000
    102     -24.5567      1.00000
    103     -24.1975      1.00000
    104     -24.1701      1.00000
    105     -23.8496      1.00000
    106     -23.8240      1.00000
    107     -23.7997      1.00000
    108     -23.6803      1.00000
    109     -23.5940      1.00000
    110     -23.4204      1.00000
    111     -23.4103      1.00000
    112     -23.2355      1.00000
    113     -23.2182      1.00000
    114     -23.1904      1.00000
    115     -23.0942      1.00000
    116     -23.0577      1.00000
    117     -22.9801      1.00000
    118     -22.9342      1.00000
    119     -22.8663      1.00000
    120     -22.8213      1.00000
    121     -22.7911      1.00000
    122     -22.5807      1.00000
    123     -22.5424      1.00000
    124     -22.4016      1.00000
    125     -22.3690      1.00000
    126     -22.2624      1.00000
    127     -22.2297      1.00000
    128     -22.2115      1.00000
    129     -22.1803      1.00000
    130     -22.1208      1.00000
    131     -22.0866      1.00000
    132     -22.0318      1.00000
    133     -21.9868      1.00000
    134     -21.9297      1.00000
    135     -21.9254      1.00000
    136     -21.8139      1.00000
    137     -21.7990      1.00000
    138     -21.7760      1.00000
    139     -21.7285      1.00000
    140     -21.5508      1.00000
    141     -21.5104      1.00000
    142     -21.4732      1.00000
    143     -21.4174      1.00000
    144     -21.3752      1.00000
    145     -21.2352      1.00000
    146     -21.2201      1.00000
    147     -21.0887      1.00000
    148     -20.9974      1.00000
    149     -20.9311      1.00000
    150     -20.8400      1.00000
    151     -20.7130      1.00000
    152     -20.6622      1.00000
    153     -20.5147      1.00000
    154     -20.3622      1.00000
    155     -20.2824      1.00000
    156     -19.9663      1.00000
    157     -19.8661      1.00000
    158     -19.6210      1.00000
    159     -19.2093      1.00000
    160     -19.0282      1.00000
    161     -18.9011      1.00000
    162     -18.7808      1.00000
    163     -18.6478      1.00000
    164     -18.5025      1.00000
    165     -14.6025      1.00000
    166     -14.5424      1.00000
    167     -13.7035      1.00000
    168     -13.4342      1.00000
    169     -13.3268      1.00000
    170     -12.7109      1.00000
    171     -12.5243      1.00000
    172     -12.4237      1.00000
    173     -12.3703      1.00000
    174     -12.1195      1.00000
    175     -11.7619      1.00000
    176     -11.7032      1.00000
    177     -11.5846      1.00000
    178     -11.3702      1.00000
    179     -11.2589      1.00000
    180     -11.1583      1.00000
    181     -11.0960      1.00000
    182     -10.9736      1.00000
    183     -10.7735      1.00000
    184     -10.7269      1.00000
    185     -10.5902      1.00000
    186     -10.4751      1.00000
    187     -10.3349      1.00000
    188     -10.2087      1.00000
    189     -10.0889      1.00000
    190     -10.0683      1.00000
    191      -9.9373      1.00000
    192      -9.8806      1.00000
    193      -9.8255      1.00000
    194      -9.7734      1.00000
    195      -9.7396      1.00000
    196      -9.6928      1.00000
    197      -9.5976      1.00000
    198      -9.4596      1.00000
    199      -9.3967      1.00000
    200      -9.3351      1.00000
    201      -9.2315      1.00000
    202      -9.1400      1.00000
    203      -9.0233      1.00000
    204      -8.9222      1.00000
    205      -8.9073      1.00000
    206      -8.8314      1.00000
    207      -8.8187      1.00000
    208      -8.7504      1.00000
    209      -8.7145      1.00000
    210      -8.6137      1.00000
    211      -8.5727      1.00000
    212      -8.4961      1.00000
    213      -8.4662      1.00000
    214      -8.4312      1.00000
    215      -8.3452      1.00000
    216      -8.2848      1.00000
    217      -8.2447      1.00000
    218      -8.1398      1.00000
    219      -8.0370      1.00000
    220      -8.0094      1.00000
    221      -7.9670      1.00000
    222      -7.9531      1.00000
    223      -7.8444      1.00000
    224      -7.7980      1.00000
    225      -7.6978      1.00000
    226      -7.6699      1.00000
    227      -7.6054      1.00000
    228      -7.5105      1.00000
    229      -7.4400      1.00000
    230      -7.4085      1.00000
    231      -7.3642      1.00000
    232      -7.3323      1.00000
    233      -7.3186      1.00000
    234      -7.2297      1.00000
    235      -7.1461      1.00000
    236      -7.1175      1.00000
    237      -7.0955      1.00000
    238      -6.9727      1.00000
    239      -6.9045      1.00000
    240      -6.8355      1.00000
    241      -6.7922      1.00000
    242      -6.7566      1.00000
    243      -6.7480      1.00000
    244      -6.7184      1.00000
    245      -6.6872      1.00000
    246      -6.6406      1.00000
    247      -6.5780      1.00000
    248      -6.5591      1.00000
    249      -6.5303      1.00000
    250      -6.4629      1.00000
    251      -6.4166      1.00000
    252      -6.3399      1.00000
    253      -6.2934      1.00000
    254      -6.2751      1.00000
    255      -6.2498      1.00000
    256      -6.2158      1.00000
    257      -6.1652      1.00000
    258      -6.1543      1.00000
    259      -6.1082      1.00000
    260      -6.0642      1.00000
    261      -6.0513      1.00000
    262      -6.0078      1.00000
    263      -5.9987      1.00000
    264      -5.9767      1.00000
    265      -5.9502      1.00000
    266      -5.9160      1.00000
    267      -5.8664      1.00000
    268      -5.8492      1.00000
    269      -5.8166      1.00000
    270      -5.8000      1.00000
    271      -5.7363      1.00000
    272      -5.6968      1.00000
    273      -5.6750      1.00000
    274      -5.6616      1.00000
    275      -5.6309      1.00000
    276      -5.5810      1.00000
    277      -5.5651      1.00000
    278      -5.5600      1.00000
    279      -5.5290      1.00000
    280      -5.5133      1.00000
    281      -5.4516      1.00000
    282      -5.4238      1.00000
    283      -5.4122      1.00000
    284      -5.3891      1.00000
    285      -5.3479      1.00000
    286      -5.3075      1.00000
    287      -5.2939      1.00000
    288      -5.2548      1.00000
    289      -5.2414      1.00000
    290      -5.2115      1.00000
    291      -5.2021      1.00000
    292      -5.1860      1.00000
    293      -5.1382      1.00000
    294      -5.1289      1.00000
    295      -5.1006      1.00000
    296      -5.0864      1.00000
    297      -5.0360      1.00000
    298      -5.0096      1.00000
    299      -4.9949      1.00000
    300      -4.9801      1.00000
    301      -4.9649      1.00000
    302      -4.9343      1.00000
    303      -4.9122      1.00000
    304      -4.8923      1.00000
    305      -4.8550      1.00000
    306      -4.8404      1.00000
    307      -4.8197      1.00000
    308      -4.7294      1.00000
    309      -4.7197      1.00000
    310      -4.6800      1.00000
    311      -4.6603      1.00000
    312      -4.6280      1.00000
    313      -4.5832      1.00000
    314      -4.5661      1.00000
    315      -4.5547      1.00000
    316      -4.5287      1.00000
    317      -4.5143      1.00000
    318      -4.4688      1.00000
    319      -4.4385      1.00000
    320      -4.4060      1.00000
    321      -4.3955      1.00000
    322      -4.3486      1.00000
    323      -4.3033      1.00000
    324      -4.2678      1.00000
    325      -4.2429      1.00000
    326      -4.2248      1.00000
    327      -4.2115      1.00000
    328      -4.1987      1.00000
    329      -4.1532      1.00000
    330      -4.1352      1.00000
    331      -4.0399      1.00000
    332      -4.0288      1.00000
    333      -3.9719      1.00000
    334      -3.9557      1.00000
    335      -3.9352      1.00000
    336      -3.8809      1.00000
    337      -3.8586      1.00000
    338      -3.8166      1.00000
    339      -3.7986      1.00000
    340      -3.7729      1.00000
    341      -3.7648      1.00000
    342      -3.7344      1.00000
    343      -3.7152      1.00000
    344      -3.6602      1.00000
    345      -3.6111      1.00000
    346      -3.5834      1.00000
    347      -3.5507      1.00000
    348      -3.5426      1.00000
    349      -3.5019      1.00000
    350      -3.4252      1.00000
    351      -3.3172      1.00000
    352      -3.2972      1.00000
    353      -3.2698      1.00000
    354      -3.2382      1.00000
    355      -3.2008      1.00000
    356      -3.1838      1.00000
    357      -3.1632      1.00000
    358      -3.1488      1.00000
    359      -3.0821      1.00000
    360      -3.0162      1.00000
    361      -2.9490      1.00000
    362      -2.9205      1.00000
    363      -2.8845      1.00000
    364      -2.8545      1.00000
    365      -2.7921      1.00000
    366      -2.7783      1.00000
    367      -2.7193      1.00000
    368      -2.6866      1.00000
    369      -2.5743      1.00000
    370      -2.5477      1.00000
    371      -2.4983      1.00000
    372      -2.3377      1.00000
    373      -2.2991      1.00000
    374      -2.1682      1.00000
    375      -1.7872      1.00000
    376      -1.6726      1.00000
    377      -1.6286      1.00000
    378      -1.4562      1.00000
    379      -1.3087      1.00000
    380      -1.1583      1.00000
    381      -0.5052      1.00000
    382      -0.4878      1.00000
    383      -0.4403      1.00000
    384      -0.3396      1.00000
    385      -0.1456      1.00000
    386       2.0410      0.00000
    387       3.4217      0.00000
    388       4.0748      0.00000
    389       4.4403      0.00000
    390       4.5516      0.00000
    391       4.6140      0.00000
    392       4.6652      0.00000
    393       4.8201      0.00000
    394       5.0618      0.00000
    395       5.1761      0.00000
    396       5.2414      0.00000
    397       5.2899      0.00000
    398       5.3943      0.00000
    399       5.4110      0.00000
    400       5.5234      0.00000
    401       5.5647      0.00000
    402       5.6369      0.00000
    403       5.6536      0.00000
    404       5.6983      0.00000
    405       5.7613      0.00000
    406       5.7814      0.00000
    407       5.8195      0.00000
    408       5.8449      0.00000
    409       5.9796      0.00000
    410       5.9989      0.00000
    411       6.0433      0.00000
    412       6.0688      0.00000
    413       6.0925      0.00000
    414       6.1864      0.00000
    415       6.2507      0.00000
    416       6.2960      0.00000
    417       6.3326      0.00000
    418       6.3605      0.00000
    419       6.4314      0.00000
    420       6.4446      0.00000
    421       6.4817      0.00000
    422       6.5718      0.00000
    423       6.5886      0.00000
    424       6.6067      0.00000
    425       6.6392      0.00000
    426       6.6560      0.00000
    427       6.7842      0.00000
    428       6.8265      0.00000
    429       6.8641      0.00000
    430       6.8769      0.00000
    431       6.9089      0.00000
    432       6.9517      0.00000
    433       7.0517      0.00000
    434       7.0621      0.00000
    435       7.1080      0.00000
    436       7.1300      0.00000
    437       7.1820      0.00000
    438       7.2086      0.00000
    439       7.2229      0.00000
    440       7.2611      0.00000
    441       7.2991      0.00000
    442       7.3154      0.00000
    443       7.3589      0.00000
    444       7.3925      0.00000
    445       7.4133      0.00000
    446       7.4299      0.00000
    447       7.4772      0.00000
    448       7.4976      0.00000
    449       7.5174      0.00000
    450       7.5342      0.00000
    451       7.5580      0.00000
    452       7.6184      0.00000
    453       7.6437      0.00000
    454       7.6619      0.00000
    455       7.6710      0.00000
    456       7.7065      0.00000
    457       7.7130      0.00000
    458       7.7583      0.00000
    459       7.7669      0.00000
    460       7.8231      0.00000
    461       7.8427      0.00000
    462       7.9014      0.00000
    463       7.9047      0.00000
    464       7.9312      0.00000
    465       7.9630      0.00000
    466       7.9764      0.00000
    467       8.0198      0.00000
    468       8.0416      0.00000
    469       8.0580      0.00000
    470       8.0993      0.00000
    471       8.1239      0.00000
    472       8.1363      0.00000
    473       8.1704      0.00000
    474       8.1911      0.00000
    475       8.2298      0.00000
    476       8.2550      0.00000
    477       8.2820      0.00000
    478       8.3206      0.00000
    479       8.3544      0.00000
    480       8.3638      0.00000
    481       8.4126      0.00000
    482       8.4324      0.00000
    483       8.4568      0.00000
    484       8.4839      0.00000
    485       8.5204      0.00000
    486       8.5333      0.00000
    487       8.5810      0.00000
    488       8.6111      0.00000
    489       8.6152      0.00000
    490       8.6652      0.00000
    491       8.7001      0.00000
    492       8.7459      0.00000
    493       8.7841      0.00000
    494       8.8221      0.00000
    495       8.8602      0.00000
    496       8.8813      0.00000
    497       8.9097      0.00000
    498       8.9491      0.00000
    499       8.9580      0.00000
    500       9.0152      0.00000
    501       9.0385      0.00000
    502       9.0815      0.00000
    503       9.1578      0.00000
    504       9.1718      0.00000
    505       9.1823      0.00000
    506       9.2008      0.00000
    507       9.2164      0.00000
    508       9.2578      0.00000
    509       9.2711      0.00000
    510       9.3116      0.00000
    511       9.4135      0.00000
    512       9.4335      0.00000
    513       9.4676      0.00000
    514       9.4963      0.00000
    515       9.5198      0.00000
    516       9.5667      0.00000
    517       9.5836      0.00000
    518       9.6044      0.00000
    519       9.6486      0.00000
    520       9.7310      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.952  16.070 -16.310  -0.018   0.003   0.030  -0.016   0.004
 16.070   3.728  -6.572  -0.000  -0.006   0.001  -0.001  -0.008
-16.310  -6.572  15.437  -0.001   0.005   0.001  -0.000  -0.005
 -0.018  -0.000  -0.001 -73.306   0.003  -0.032 -63.913   0.004
  0.003  -0.006   0.005   0.003 -73.262  -0.022   0.004 -63.874
  0.030   0.001   0.001  -0.032  -0.022 -73.290  -0.030  -0.022
 -0.016  -0.001  -0.000 -63.913   0.004  -0.030 -55.778   0.004
  0.004  -0.008  -0.005   0.004 -63.874  -0.022   0.004 -55.743
  0.025   0.003   0.005  -0.030  -0.022 -63.896  -0.027  -0.021
 -0.001   0.007  -0.010   8.566  -0.009   0.000   5.002  -0.012
  0.034   0.016  -0.058  -0.009   8.565   0.013  -0.012   4.997
 -0.010  -0.017   0.040   0.000   0.013   8.550   0.008   0.021
 -0.039  -0.003  -0.017   0.016   0.000  -0.016   0.016   0.002
  0.006   0.005   0.008   0.014  -0.012   0.000   0.011  -0.012
  0.022  -0.001  -0.007   0.008   0.015  -0.010   0.007   0.013
 -0.029  -0.009  -0.014   0.000   0.015   0.015   0.002   0.015
  0.011   0.005   0.005   0.009   0.001   0.015   0.006  -0.000
  0.007  -0.004   0.065  -0.004   0.008  -0.004  -0.002   0.006
  0.013   0.000  -0.044  -0.018   0.005   0.008  -0.019   0.005
 -0.021   0.000   0.011  -0.004  -0.012   0.003  -0.003  -0.015
 -0.011  -0.001   0.084   0.008  -0.003  -0.028   0.006  -0.001
  0.008  -0.000  -0.039  -0.016  -0.005  -0.004  -0.012  -0.003
  0.015   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.014
 -0.025  -0.017   0.009   0.025   0.003  -0.013   0.025   0.004
  0.014   0.002   0.003  -0.002   0.015   0.007  -0.002   0.015
  0.039   0.033  -0.024  -0.013  -0.010   0.037  -0.014  -0.013
 -0.020  -0.015   0.010   0.016   0.006  -0.010   0.016   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.021  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.001  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.011  -0.003   0.005  -0.010  -0.002   0.003
 -0.001  -0.000   0.001   0.009  -0.001   0.006   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.017  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.012   0.004   0.014   0.014
 -0.001  -0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.008
 -0.004  -0.007  -0.003   0.000  -0.019  -0.009   0.002  -0.016
  0.002   0.001  -0.005  -0.008   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.005   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.918  16.055 -16.328  -0.028  -0.006   0.044  -0.025  -0.007
 16.055   3.749  -6.501   0.005  -0.003  -0.005   0.005  -0.001
-16.328  -6.501  15.833  -0.021  -0.029   0.039  -0.011  -0.015
 -0.028   0.005  -0.021 -73.285  -0.006  -0.010 -63.901  -0.001
 -0.006  -0.003  -0.029  -0.006 -73.242   0.003  -0.001 -63.863
  0.044  -0.005   0.039  -0.010   0.003 -73.286  -0.015  -0.005
 -0.025   0.005  -0.011 -63.901  -0.001  -0.015 -55.768   0.002
 -0.007  -0.001  -0.015  -0.001 -63.863  -0.005   0.002 -55.734
  0.040  -0.006   0.021  -0.015  -0.005 -63.895  -0.018  -0.010
 -0.026  -0.001   0.026   8.546  -0.041   0.053   4.993  -0.045
 -0.002   0.006   0.034  -0.041   8.548   0.071  -0.045   4.991
  0.033  -0.003  -0.044   0.053   0.071   8.485   0.061   0.079
 -0.016  -0.029   0.032   0.021   0.010  -0.031   0.017   0.009
 -0.004   0.021  -0.022   0.012  -0.018   0.010   0.012  -0.014
  0.026  -0.008   0.008   0.009   0.021  -0.011   0.008   0.021
 -0.003  -0.037   0.038   0.010   0.021   0.002   0.009   0.017
  0.002   0.016  -0.016   0.003  -0.005   0.020   0.001  -0.004
 -0.036   0.013   0.075  -0.017  -0.005   0.019  -0.017  -0.003
  0.036  -0.010  -0.052  -0.009   0.016  -0.005  -0.007   0.015
 -0.032   0.006   0.018  -0.008  -0.014   0.009  -0.008  -0.010
 -0.058   0.017   0.093  -0.005  -0.019  -0.004  -0.003  -0.018
  0.025  -0.007  -0.042  -0.011   0.003  -0.017  -0.011   0.002
  0.083   0.042  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.065  -0.028   0.013  -0.017  -0.025   0.003  -0.016  -0.023
  0.033   0.006  -0.001   0.012  -0.016  -0.018   0.011  -0.016
  0.112   0.052  -0.024   0.003   0.038  -0.021   0.002   0.036
 -0.049  -0.023   0.011   0.025  -0.002   0.035   0.026  -0.002
 -0.007  -0.002   0.011   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.020  -0.016  -0.016
  0.000  -0.000  -0.002   0.003   0.011   0.003   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.001   0.002  -0.016
 -0.002  -0.001   0.000  -0.005   0.012  -0.022  -0.003   0.008
 -0.000  -0.000   0.001   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.037   0.041   0.046
 -0.001  -0.001  -0.000  -0.014  -0.011  -0.001  -0.012  -0.016
 -0.006   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001  -0.001   0.028  -0.016  -0.003   0.037
  0.004  -0.001   0.002  -0.003  -0.021   0.034   0.001  -0.023
  0.001   0.001   0.000  -0.025  -0.001  -0.007  -0.031  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.107  -0.000   0.031  -0.167   0.044  -0.034   0.179  -0.047  -0.000  -0.006   0.003   0.175  -0.114   0.013   0.217
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.031   0.001   2.305   0.228  -0.328  -0.343  -0.244   0.351   0.010   0.006  -0.009   0.051  -0.047   0.018   0.057
 -0.000  -0.167   0.002   0.228   2.460  -0.449  -0.244  -0.508   0.481   0.006   0.015  -0.012   0.038  -0.010  -0.009   0.037
  0.001   0.044  -0.003  -0.328  -0.449   2.724   0.351   0.481  -0.792  -0.009  -0.012   0.022  -0.111   0.058  -0.043  -0.097
  0.001  -0.034  -0.001  -0.343  -0.244   0.351   0.388   0.261  -0.375  -0.010  -0.007   0.010  -0.055   0.051  -0.020  -0.062
  0.000   0.179  -0.002  -0.244  -0.508   0.481   0.261   0.563  -0.514  -0.007  -0.015   0.014  -0.042   0.011   0.009  -0.040
 -0.001  -0.047   0.002   0.351   0.481  -0.792  -0.375  -0.514   0.869   0.010   0.014  -0.022   0.121  -0.063   0.046   0.106
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.175  -0.000   0.051   0.038  -0.111  -0.055  -0.042   0.121   0.001   0.002  -0.004   1.966   0.021  -0.002  -0.037
 -0.000  -0.114   0.000  -0.047  -0.010   0.058   0.051   0.011  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.003   0.024
 -0.000   0.013   0.000   0.018  -0.009  -0.043  -0.020   0.009   0.046   0.000   0.001  -0.001  -0.002   0.003   2.000  -0.006
  0.001   0.217  -0.001   0.057   0.037  -0.097  -0.062  -0.040   0.106   0.002   0.001  -0.002  -0.037   0.024  -0.006   1.952
 -0.000  -0.097   0.000  -0.090  -0.018   0.034   0.099   0.019  -0.037  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.026
  0.000  -0.021  -0.000  -0.024  -0.021   0.039   0.027   0.023  -0.042  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.008  -0.001   0.014   0.008   0.000  -0.016  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.029  -0.000  -0.022  -0.031   0.044   0.024   0.034  -0.048  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.011  -0.024  -0.012  -0.012   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.006   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.001  -0.000  -0.000  -0.007   0.000  -0.000   0.004  -0.001   0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.000   0.013  -0.000  -0.001  -0.008   0.001   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.020   0.006   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.005   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.614  -0.001  -0.169  -0.388   0.383   0.184   0.422  -0.417  -0.005  -0.012   0.012  -0.105   0.068  -0.028  -0.116
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.061   0.097  -0.107  -0.067  -0.107   0.119   0.002   0.003  -0.003   0.069  -0.064   0.019   0.025
 -0.000  -0.388   0.001   0.097   0.229  -0.218  -0.107  -0.250   0.240   0.003   0.007  -0.007   0.039  -0.043  -0.043   0.083
  0.001   0.383  -0.001  -0.107  -0.218   0.243   0.119   0.240  -0.268  -0.003  -0.007   0.007  -0.072   0.031  -0.044  -0.101
  0.000   0.184  -0.000  -0.067  -0.107   0.119   0.073   0.119  -0.133  -0.002  -0.003   0.004  -0.075   0.070  -0.021  -0.027
  0.000   0.422  -0.001  -0.107  -0.250   0.240   0.119   0.272  -0.265  -0.003  -0.008   0.008  -0.043   0.047   0.047  -0.090
 -0.001  -0.417   0.001   0.119   0.240  -0.268  -0.133  -0.265   0.295   0.004   0.008  -0.009   0.079  -0.033   0.048   0.110
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.105   0.001   0.069   0.039  -0.072  -0.075  -0.043   0.079   0.003   0.001  -0.003   0.010  -0.008   0.001   0.017
  0.000   0.068  -0.000  -0.064  -0.043   0.031   0.070   0.047  -0.033  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.011
 -0.000  -0.028   0.000   0.019  -0.043  -0.044  -0.021   0.047   0.048   0.001  -0.002  -0.002   0.001  -0.002  -0.007   0.003
 -0.000  -0.116   0.001   0.025   0.083  -0.101  -0.027  -0.090   0.110   0.001   0.003  -0.004   0.017  -0.011   0.003   0.014
  0.000   0.048  -0.000   0.004  -0.017   0.066  -0.005   0.019  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.002   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.002   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.000
 -0.001  -0.006   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.005   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.004  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
  0.000  -0.000  -0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2655: real time      0.2664
    STRESS:  cpu time      2.9298: real time      2.9374
    FORCOR:  cpu time      0.4209: real time      0.4221
    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   992.49352   992.49352   992.49352
  Ewald    3016.87762  -551.78791 -5399.55378  -401.68782   274.73943 -2220.57845
  Hartree 25681.87487 22651.78196 18326.04483  -406.22004   240.95773 -2091.17464
  E(xc)   -4580.22135 -4580.31189 -4579.03461    -0.03717     0.21061    -0.29830
  Local  -44078.81286-37488.63537-28314.04012   805.55897  -514.31928  4309.03237
  n-local   442.57067   428.91080   416.20088     0.98573    -2.30820     3.50055
  augment  3756.17012  3757.19899  3759.58278     0.81953    -0.47794     0.45376
  Kinetic 14769.59694 14790.56623 14799.02522     0.47161     1.43982    -0.91522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.54952     0.21633     0.71873    -0.10918     0.24219     0.02007
  in kB       0.38174     0.15028     0.49929    -0.07585     0.16824     0.01394
  external pressure =        0.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.35
      direct lattice vectors                 reciprocal lattice vectors
    13.845604180  0.149402292  0.067082286     0.071774782  0.041735476 -0.000008830
    -6.790814216 11.678509206 -0.121065082    -0.000921671  0.085098721  0.000702901
     0.069391954 -0.116337954 14.175773286    -0.000347522  0.000529267  0.070548934

  length of vectors
    13.846572723 13.509899768 14.176420494     0.083026919  0.085106615  0.070551775


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.257E+03 -.227E+03 -.470E+02   -.260E+03 0.227E+03 0.549E+02   0.330E+01 0.189E-01 -.786E+01
   0.203E+03 -.684E+02 0.317E+03   -.202E+03 0.726E+02 -.310E+03   -.143E+01 -.413E+01 -.654E+01
   -.653E+02 -.278E+03 -.203E+03   0.679E+02 0.286E+03 0.210E+03   -.259E+01 -.869E+01 -.705E+01
   -.153E+03 -.195E+03 0.146E+03   0.152E+03 0.197E+03 -.145E+03   0.395E+00 -.204E+01 -.105E+01
   0.301E+03 0.185E+03 -.286E+03   -.300E+03 -.188E+03 0.285E+03   -.847E+00 0.238E+01 0.131E+01
   -.321E+02 -.293E+03 -.228E+03   0.299E+02 0.293E+03 0.228E+03   0.221E+01 0.141E+00 -.278E+00
   0.355E+03 0.609E+02 -.201E+03   -.346E+03 -.704E+02 0.198E+03   -.961E+01 0.950E+01 0.285E+01
   -.138E+03 0.564E+03 0.379E+03   0.128E+03 -.563E+03 -.370E+03   0.104E+02 -.129E+01 -.864E+01
   -.292E+02 0.344E+03 0.281E+03   0.300E+02 -.344E+03 -.279E+03   -.763E+00 -.407E+00 -.178E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.370E-01 0.742E+01 0.166E+01
   0.251E+02 0.285E+03 0.295E+03   -.157E+02 -.289E+03 -.290E+03   -.935E+01 0.376E+01 -.481E+01
   -.261E+03 0.224E+02 -.281E+03   0.260E+03 -.263E+02 0.274E+03   0.510E+00 0.386E+01 0.687E+01
   0.106E+02 -.272E+03 -.150E+03   -.147E+02 0.268E+03 0.154E+03   0.413E+01 0.407E+01 -.318E+01
   -.741E+02 0.225E+03 0.186E+03   0.694E+02 -.224E+03 -.186E+03   0.476E+01 -.117E+01 -.172E+00
   -.490E+03 -.266E+03 0.228E+03   0.491E+03 0.264E+03 -.232E+03   -.761E+00 0.241E+01 0.351E+01
   0.147E+03 0.459E+03 0.298E+03   -.145E+03 -.464E+03 -.299E+03   -.215E+01 0.464E+01 0.811E+00
   -.239E+03 0.909E+02 -.149E+03   0.238E+03 -.918E+02 0.154E+03   0.189E+01 0.886E+00 -.453E+01
   -.346E+03 0.247E+03 -.328E+03   0.346E+03 -.248E+03 0.322E+03   0.188E+00 0.481E+00 0.547E+01
   0.282E+03 -.648E+02 0.218E+03   -.283E+03 0.680E+02 -.207E+03   0.930E+00 -.321E+01 -.108E+02
   0.339E+03 -.240E+03 0.131E+03   -.339E+03 0.245E+03 -.138E+03   -.345E+00 -.521E+01 0.657E+01
   -.403E+02 -.301E+03 -.162E+03   0.284E+02 0.301E+03 0.165E+03   0.119E+02 0.187E+00 -.327E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.141E+03   0.227E+01 -.802E+01 -.344E+01
   -.273E+02 -.363E+03 -.374E+03   0.319E+02 0.363E+03 0.370E+03   -.461E+01 0.114E+00 0.390E+01
   0.105E+03 0.378E+02 -.535E+02   -.106E+03 -.323E+02 0.531E+02   0.576E+00 -.581E+01 0.461E+00
   0.126E+03 0.114E+03 -.153E+03   -.123E+03 -.119E+03 0.151E+03   -.235E+01 0.500E+01 0.227E+01
   -.429E+02 -.168E+03 -.133E+03   0.470E+02 0.169E+03 0.129E+03   -.425E+01 -.133E+01 0.394E+01
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 -----------------------------------------------------------------------------------------------
   -.186E+02 -.157E+02 0.251E+02   -.654E-12 -.853E-12 -.536E-12   0.187E+02 0.162E+02 -.250E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01926      3.90894      4.13346         0.010286      0.012180      0.037160
     -1.27705      2.56350     12.49276         0.005633      0.015521     -0.021492
     12.26387      2.86606      1.46506         0.005570      0.002417     -0.023956
      3.13494      7.71980      7.84964        -0.009127      0.001454     -0.004712
      4.06222      3.90074      6.25319        -0.004687     -0.005693     -0.017506
     -1.22365     10.37941     10.95524         0.007705     -0.020707      0.000133
      5.19725      9.18773      1.40003         0.046103     -0.052429      0.004279
      8.35890      1.45800      3.06732        -0.001950      0.003965      0.002457
      8.67234      8.89626     12.79014        -0.010133      0.015742      0.005009
     -3.69867     11.37720     12.80497        -0.013286     -0.011204     -0.015591
      5.60152      8.83286     12.55736         0.005229     -0.015454      0.017739
      8.36872      9.21738      1.50646        -0.005886      0.020538     -0.018818
      1.51579      2.74348      1.63794        -0.004716      0.012230      0.004057
     -1.36493      5.14138      7.68795         0.000977     -0.009812     -0.005481
      9.87899      4.18640      3.21734        -0.046712      0.054309      0.010037
      5.36772      1.31825      3.07976        -0.016079     -0.010724     -0.012600
      1.74930      5.07375     10.99765        -0.001296     -0.010589      0.014857
      8.64139      1.18619      6.14050         0.003504      0.001686     -0.012296
     -1.37339     10.49873      7.89237        -0.006852     -0.013479      0.007992
      5.36008      6.78597      3.26331        -0.015510     -0.012654      0.004519
      1.78710     10.48764     10.93953        -0.007604     -0.006561      0.007521
     -2.71331      7.76096     10.84577         0.003546     -0.010305      0.006092
      8.57422      6.49303      6.44181         0.001130      0.012214     -0.007112
     -1.33197      5.06108     10.91460        -0.016032     -0.030077      0.008835
      5.57150      1.33774      6.31224        -0.020317     -0.010969      0.060296
      5.51463      6.61159      6.46846        -0.007995     -0.025365      0.013243
     -2.91587      7.73767      7.70756         0.005613      0.003373     -0.001903
      3.79977      4.02218      3.15431        -0.010902      0.022221     -0.007947
      3.21433      7.76508     11.01113         0.011212     -0.020530      0.027146
     10.19231      3.93092      6.34385         0.009366     -0.014571      0.013784
      3.00722      0.05958      1.79841        -0.031021     -0.000840      0.020049
      1.73326      5.05727      7.74528         0.017110     -0.017421     -0.017801
      1.74593     10.33644      7.72012        -0.002066      0.022499     -0.030878
      1.80185      2.49757     12.61602        -0.002173     -0.030724     -0.014875
      8.39114      6.75072      3.22998        -0.030930      0.025397     -0.003680
     11.02272      0.02714     12.47849         0.061160      0.001069      0.028534
     10.73090      0.29529      1.31271         0.005878      0.019124      0.002365
     11.96407      1.18735      1.45420        -0.003830     -0.023581      0.004726
     -1.30918      8.75630     10.78968         0.020715      0.004799      0.000347
      0.08728      5.25700     11.44736        -0.012803      0.002025      0.009823
     -1.89550      6.70028      7.16228        -0.004999      0.013690     -0.012076
      2.28328      6.44760      7.27395        -0.003555      0.000840     -0.005339
      7.01580      1.52306      6.74211        -0.034778     -0.014376      0.022711
      5.20113     10.58133     12.24925        -0.022906      0.030438     -0.010056
      6.69420      9.68542      1.56398        -0.023144      0.053758      0.003911
     -5.07702     10.36916     12.86667        -0.003291     -0.005253      0.015479
      8.51705      3.07965      3.13133        -0.024155      0.014858     -0.016178
      4.87554      5.21659      6.75353         0.013107      0.036249      0.009407
      4.70471      2.91431      2.65236         0.017177      0.014142     -0.002718
      2.35753      8.90836     11.49241         0.000590      0.009251      0.014574
      0.29368     10.10425      7.37971         0.025117     -0.005227     -0.015750
      9.20938      4.94662      6.94854         0.007482      0.007357      0.019237
      0.28598      2.28166     12.19886         0.019727     -0.013956     -0.031264
      2.06296      1.21040      2.20005         0.010206     -0.034366      0.005806
      6.97206      6.39516      2.73492         0.037328     -0.036352      0.005127
     11.09755      3.56059      2.22878         0.018858     -0.032657     -0.036486
     -2.32570     10.91510     11.95956         0.004073     -0.011463      0.003959
     -1.83448      3.66746     11.44480        -0.004876      0.018105     -0.004811
     11.53579      4.01700      7.07704         0.010690     -0.018258     -0.009048
      4.67246      7.58633      7.35533         0.008556      0.005485      0.002308
      4.92833      0.12507      6.93135        -0.006960      0.027531     -0.012130
      4.67096      7.94878     11.31677        -0.006480     -0.021916     -0.003319
      4.71013      8.17740      2.53966         0.009029      0.047530      0.006017
      4.22593      0.08576      2.72620         0.008923     -0.009737     -0.004920
     -4.23171      7.60832      6.92890         0.004726      0.020153      0.006682
      2.32646      3.65603     11.77306         0.014703     -0.016541      0.004856
      2.41872      3.94849      2.54474         0.020712      0.011276     -0.015274
      3.02753     11.63849     11.47017        -0.031929      0.007548     -0.025991
      8.74459      8.17138      2.88867        -0.032163     -0.020580      0.005094
      2.37616     11.48568      6.96823        -0.007880     -0.038719      0.012755
      2.63664      3.99332      7.08353        -0.015201      0.004256      0.012668
     -4.07363      8.20930     11.70153        -0.002678      0.003509      0.001763
      9.51075      0.89517      1.96613         0.011144      0.033765     -0.015735
     -0.14264      2.93046      1.98175         0.007481      0.007551      0.025689
      0.24784     10.81459     11.48787         0.001589     -0.007004      0.021982
     -2.26075      6.11499     11.41344        -0.003015      0.003538      0.015190
      0.33728      4.91003      7.21766        -0.001566      0.000119     -0.004889
      2.52049      9.04939      7.20725        -0.003384      0.009163     -0.012980
      4.76832      2.59142      6.85362         0.002774     -0.022791      0.010323
      7.20599      8.51366     12.22463         0.006577      0.005746     -0.013994
      4.20912     10.58188      1.68507        -0.046291      0.056623      0.021529
      2.53860      1.25869     12.24892        -0.004736      0.017657     -0.024869
      9.38081      5.74960      2.64286         0.019096     -0.005897     -0.011922
      6.90530      6.64868      7.02566         0.009240     -0.001818      0.012250
      6.94379      1.07230      2.46178         0.013686      0.008457     -0.018971
     -2.35754      9.12846      7.46176        -0.012735     -0.033012      0.003397
      2.69146      6.43003     11.50576         0.015766      0.027905      0.009261
      4.36391      5.39653      2.92620         0.006364     -0.019903      0.003158
     11.74393      1.35750     12.18715        -0.025038     -0.051161     -0.013320
     -4.49533     10.43214      1.88118         0.027330      0.018070     -0.016402
      9.66280      2.52203      6.54903         0.021137      0.031200      0.028723
     -1.57728      2.99048     13.98546         0.007227      0.001161      0.050667
     -1.41907     11.03963      9.48088         0.009708      0.006386      0.029144
     -1.29666      4.93337      9.40409         0.002360     -0.002421      0.001566
      3.06963      7.69862      9.43716        -0.001336     -0.003727     -0.000392
      5.41035      1.34232      4.82194        -0.010544     -0.031133     -0.031364
      4.87711      8.59018     14.10098         0.002239      0.030348      0.026624
      3.49421      0.29413      0.37830         0.010266      0.022078     -0.002301
     10.43302      4.25500      4.87458         0.007311     -0.023404      0.011149
      5.32952      7.00610      5.03724        -0.000199      0.001283     -0.007764
     -3.18190      7.42770      9.16398        -0.001372     -0.006537     -0.013736
      1.86428      4.94531      9.24185         0.006625     -0.000096     -0.013684
      3.58744      3.84242      4.72118        -0.012913      0.005478     -0.021702
     10.41786      0.14496     13.95170        -0.001603      0.004032     -0.013791
      8.80811      8.37998      0.09063        -0.003688     -0.033188     -0.015897
      8.70681      0.79356      4.47463         0.011783      0.019870     -0.027595
      2.02669     10.44197      9.19923        -0.002061      0.003653      0.000309
      1.83516      2.87061     14.08631        -0.013399     -0.015954     -0.009508
      8.39613      6.59242      4.75108        -0.000662     -0.001685     -0.021490
 -----------------------------------------------------------------------------------
    total drift:                                0.123976      0.471921      0.125623


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77729404 eV

  energy  without entropy=    -1005.77729404  energy(sigma->0) =    -1005.77729404
 
 d Force = 0.2996406E-02[ 0.107E-02, 0.493E-02]  d Energy = 0.3209272E-02-0.213E-03
 d Force =-0.6390275E+01[-0.635E+01,-0.643E+01]  d Ewald  =-0.5923955E+01-0.466E+00


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


    POTLOK:  cpu time      2.2386: real time      2.2443


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


 stress matrix after NEB project (eV)
      0.54952     -0.11073      0.02007
     -0.10918      0.21633      0.24136
      0.01910      0.24219      0.71873
  FORCES: max atom, RMS     0.076240    0.031734
  FORCE total and by dimension    0.331316    0.061160
  Stress total and by dimension    1.003599    0.718731


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


    WAVPRE:  cpu time      0.0173: real time      0.0175
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46701.84 KBytes
  max/ min on nodes  :       1763.78       1018.30

    ORTHCH:  cpu time      0.1781: real time      0.1785
    POTLOK:  cpu time      2.4610: real time      2.4674
    EDDIAG:  cpu time      0.5053: real time      0.5358
     LOOP+:  cpu time    169.1467: real time    169.6321


--------------------------------------- Ionic step        8  -------------------------------------------




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


    TRIAL :  cpu time      2.7363: real time      2.7435
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7431: real time      2.7503

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.1200694E-02  (-0.4913094E-01)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2241686 magnetization       0.0176739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66662.05245251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72520993
  PAW double counting   =     84693.97962261   -92128.19552650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30287949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77609338 eV

  energy without entropy =    -1005.77609338  energy(sigma->0) =    -1005.77609338


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




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


    TRIAL :  cpu time      3.0884: real time      3.0964
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.0896: real time      3.0980

 eigenvalue-minimisations  :  3370
 total energy-change (2. order) :-0.1184356E-02  (-0.1184356E-02)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2241686 magnetization       0.0176739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66662.05245251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72520993
  PAW double counting   =     84693.97962261   -92128.19552650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30406385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77727773 eV

  energy without entropy =    -1005.77727773  energy(sigma->0) =    -1005.77727773


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




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


    TRIAL :  cpu time      3.1555: real time      3.1637
    CORREC:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      3.1568: real time      3.1654

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.8587321E-04  (-0.8587192E-04)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2241686 magnetization       0.0176739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66662.05245251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72520993
  PAW double counting   =     84693.97962261   -92128.19552650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30414972
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77736361 eV

  energy without entropy =    -1005.77736361  energy(sigma->0) =    -1005.77736361


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




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    TRIAL :  cpu time      2.1334: real time      2.1389
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1344: real time      2.1404

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.7003764E-05  (-0.7004927E-05)
 number of electron     770.9999955 magnetization       1.0000000
 augmentation part      164.2241686 magnetization       0.0176739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66662.05245251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72520993
  PAW double counting   =     84693.97962261   -92128.19552650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30415672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77737061 eV

  energy without entropy =    -1005.77737061  energy(sigma->0) =    -1005.77737061


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




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    TRIAL :  cpu time      1.8527: real time      1.8576
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1584: real time      0.1588
    --------------------------------------------
      LOOP:  cpu time      2.0122: real time      2.0177

 eigenvalue-minimisations  :  1550
 total energy-change (2. order) :-0.1365843E-05  (-0.1366012E-05)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2185560 magnetization       0.0177573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66662.05245251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72520993
  PAW double counting   =     84693.97962261   -92128.19552650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30415809
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77737197 eV

  energy without entropy =    -1005.77737197  energy(sigma->0) =    -1005.77737197


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4635: real time      0.4648
    SETDIJ:  cpu time      1.7990: real time      1.8036
    TRIAL :  cpu time      1.8621: real time      1.8672
    CORREC:  cpu time      3.1263: real time      3.1346
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.4003: real time      7.4203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3218413E-03  (-0.1748413E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2196538 magnetization       0.0177808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66660.73761875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65030990
  PAW double counting   =     84695.55849833   -92129.61362077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.70519512
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77769382 eV

  energy without entropy =    -1005.77769382  energy(sigma->0) =    -1005.77769382


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.5273: real time      0.5285
    SETDIJ:  cpu time      1.7603: real time      1.7649
    TRIAL :  cpu time      1.9150: real time      1.9202
    CORREC:  cpu time      3.1570: real time      3.1653
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.5038: real time      7.5240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595468E-04  (-0.7118495E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2225219 magnetization       0.0179392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66660.94666400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65910899
  PAW double counting   =     84695.72795953   -92129.88094709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.40709981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77770977 eV

  energy without entropy =    -1005.77770977  energy(sigma->0) =    -1005.77770977


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




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


    POTLOK:  cpu time      0.5353: real time      0.5367
    SETDIJ:  cpu time      1.8526: real time      1.8573
    TRIAL :  cpu time      1.8097: real time      1.8147
    CORREC:  cpu time      3.1854: real time      3.1939
    CHARGE:  cpu time      0.1698: real time      0.1702
    --------------------------------------------
      LOOP:  cpu time      7.5536: real time      7.5741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459500E-04  (-0.4890717E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2221740 magnetization       0.0178333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66661.65468729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70582181
  PAW double counting   =     84694.48472205   -92128.64688170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.73665184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77774437 eV

  energy without entropy =    -1005.77774437  energy(sigma->0) =    -1005.77774437


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5244: real time      0.5256
    SETDIJ:  cpu time      1.7729: real time      1.7775
    TRIAL :  cpu time      1.8185: real time      1.8236
    CORREC:  cpu time      3.1118: real time      3.1201
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3682: real time      7.3879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4548077E-04  (-0.7809245E-05)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2220984 magnetization       0.0177821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66661.59594357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70291625
  PAW double counting   =     84694.50167710   -92128.63924262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.81712960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77778985 eV

  energy without entropy =    -1005.77778985  energy(sigma->0) =    -1005.77778985


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4523
    SETDIJ:  cpu time      1.7968: real time      1.8015
    TRIAL :  cpu time      1.9051: real time      1.9103
    CORREC:  cpu time      3.1484: real time      3.1567
    EDDIAG:  cpu time      0.5078: real time      0.5090
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      7.9702: real time      7.9916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4375324E-05  (-0.2279830E-05)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2218833 magnetization       0.0177561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.53073612
  Ewald energy   TEWEN  =     -2932.73764512
  -Hartree energ DENC   =    -66661.58928415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70201584
  PAW double counting   =     84694.57680462   -92128.71689834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.82036479
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77779422 eV

  energy without entropy =    -1005.77779422  energy(sigma->0) =    -1005.77779422


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


  average scaling for gradient   0.6718


 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 -86.7039       2 -54.2428       3 -52.9068       4 -54.9426       5 -54.9160
       6 -50.7020       7 -52.0263       8 -52.7776       9 -50.2858      10-103.8814
      11-104.7630      12-104.0146      13-105.4011      14-106.1402      15-105.1956
      16-105.3771      17-106.4160      18-105.6493      19-105.1069      20-105.6036
      21-105.4698      22-104.1431      23-105.8666      24 -85.3468      25 -85.3399
      26 -86.3268      27 -84.5814      28 -85.4990      29 -85.5749      30 -84.9177
      31 -84.0027      32 -86.5150      33 -85.5111      34 -85.2140      35 -84.4329
      36 -86.1460      37 -86.4011      38-126.5223      39-122.8530      40-125.6768
      41-125.0813      42-127.3394      43-125.4553      44-125.7057      45-123.4005
      46-122.5169      47-124.9504      48-127.2029      49-125.5381      50-125.5316
      51-125.4533      52-125.1929      53-126.3770      54-124.5277      55-124.9155
      56-124.3218      57-122.6678      58-126.3924      59-125.2116      60-127.1172
      61-125.2080      62-125.3530      63-123.8031      64-124.4399      65-124.9203
      66-125.5073      67-125.3548      68-125.8687      69-124.3655      70-125.4954
      71-127.0544      72-122.5442      73-126.5700      74-124.2653      75-123.1095
      76-124.9858      77-126.2629      78-126.7573      79-126.6015      80-122.6902
      81-126.2355      82-124.8102      83-124.7374      84-126.0807      85-124.0840
      86-124.8734      87-125.7942      88-125.5246      89-126.9190      90-124.2016
      91-125.2239      92-125.7003      93-122.9774      94-125.6705      95-126.9806
      96-125.4380      97-123.6434      98-124.1727      99-125.1209     100-126.1172
     101-124.5378     102-126.5127     103-126.7774     104-127.4141     105-122.3223
     106-124.2524     107-125.6301     108-125.4172     109-125.0158
 
 
 
 E-fermi :   0.8328     XC(G=0):  -6.6110     alpha+bet : -6.0977

 Fermi energy:         0.8327885774

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8886      1.00000
      2    -140.8763      1.00000
      3    -140.1903      1.00000
      4    -138.8413      1.00000
      5    -138.7184      1.00000
      6    -137.9616      1.00000
      7    -136.6354      1.00000
      8    -136.2181      1.00000
      9    -114.0406      1.00000
     10    -107.2401      1.00000
     11    -106.9643      1.00000
     12    -106.6899      1.00000
     13    -106.4754      1.00000
     14    -106.4269      1.00000
     15    -106.2910      1.00000
     16    -106.2246      1.00000
     17    -106.1989      1.00000
     18    -106.0202      1.00000
     19    -105.9313      1.00000
     20    -105.5853      1.00000
     21    -104.9675      1.00000
     22    -104.8375      1.00000
     23    -104.7036      1.00000
     24     -95.1271      1.00000
     25     -95.1167      1.00000
     26     -95.1110      1.00000
     27     -95.0966      1.00000
     28     -95.0854      1.00000
     29     -95.0748      1.00000
     30     -94.4277      1.00000
     31     -94.4129      1.00000
     32     -94.3836      1.00000
     33     -93.1126      1.00000
     34     -93.0525      1.00000
     35     -92.9986      1.00000
     36     -92.9978      1.00000
     37     -92.9184      1.00000
     38     -92.8841      1.00000
     39     -92.2519      1.00000
     40     -92.1429      1.00000
     41     -92.1350      1.00000
     42     -90.8594      1.00000
     43     -90.8489      1.00000
     44     -90.8412      1.00000
     45     -90.4378      1.00000
     46     -90.4318      1.00000
     47     -90.4225      1.00000
     48     -69.9809      1.00000
     49     -69.9658      1.00000
     50     -69.8963      1.00000
     51     -66.9970      1.00000
     52     -66.9640      1.00000
     53     -66.9462      1.00000
     54     -66.7243      1.00000
     55     -66.6807      1.00000
     56     -66.6744      1.00000
     57     -66.4445      1.00000
     58     -66.4144      1.00000
     59     -66.3981      1.00000
     60     -66.2286      1.00000
     61     -66.2037      1.00000
     62     -66.1972      1.00000
     63     -66.1782      1.00000
     64     -66.1606      1.00000
     65     -66.1107      1.00000
     66     -66.0502      1.00000
     67     -66.0467      1.00000
     68     -65.9726      1.00000
     69     -65.9700      1.00000
     70     -65.9616      1.00000
     71     -65.9602      1.00000
     72     -65.9327      1.00000
     73     -65.9263      1.00000
     74     -65.8807      1.00000
     75     -65.7600      1.00000
     76     -65.7486      1.00000
     77     -65.7360      1.00000
     78     -65.6940      1.00000
     79     -65.6684      1.00000
     80     -65.6147      1.00000
     81     -65.3671      1.00000
     82     -65.3250      1.00000
     83     -65.2470      1.00000
     84     -64.7397      1.00000
     85     -64.7057      1.00000
     86     -64.6392      1.00000
     87     -64.6036      1.00000
     88     -64.5678      1.00000
     89     -64.5255      1.00000
     90     -64.4787      1.00000
     91     -64.4348      1.00000
     92     -64.3815      1.00000
     93     -26.0612      1.00000
     94     -26.0451      1.00000
     95     -25.6547      1.00000
     96     -25.1962      1.00000
     97     -25.0789      1.00000
     98     -24.9761      1.00000
     99     -24.9015      1.00000
    100     -24.8516      1.00000
    101     -24.7446      1.00000
    102     -24.5558      1.00000
    103     -24.1993      1.00000
    104     -24.1759      1.00000
    105     -23.8533      1.00000
    106     -23.8273      1.00000
    107     -23.8002      1.00000
    108     -23.6899      1.00000
    109     -23.5969      1.00000
    110     -23.4205      1.00000
    111     -23.4144      1.00000
    112     -23.2435      1.00000
    113     -23.2205      1.00000
    114     -23.1919      1.00000
    115     -23.0968      1.00000
    116     -23.0576      1.00000
    117     -22.9955      1.00000
    118     -22.9385      1.00000
    119     -22.8652      1.00000
    120     -22.8356      1.00000
    121     -22.8072      1.00000
    122     -22.5789      1.00000
    123     -22.5426      1.00000
    124     -22.4020      1.00000
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    128     -22.2184      1.00000
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    132     -22.0419      1.00000
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    140     -21.5870      1.00000
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    519       9.6433      0.00000
    520       9.7258      0.00000
 Fermi energy:         0.8327885774

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8885      1.00000
      2    -140.8750      1.00000
      3    -140.1903      1.00000
      4    -138.8413      1.00000
      5    -138.7183      1.00000
      6    -137.9616      1.00000
      7    -136.6354      1.00000
      8    -136.2181      1.00000
      9    -114.0260      1.00000
     10    -107.2401      1.00000
     11    -106.9643      1.00000
     12    -106.6899      1.00000
     13    -106.4754      1.00000
     14    -106.4270      1.00000
     15    -106.2910      1.00000
     16    -106.2246      1.00000
     17    -106.1990      1.00000
     18    -106.0202      1.00000
     19    -105.9313      1.00000
     20    -105.5853      1.00000
     21    -104.9675      1.00000
     22    -104.8375      1.00000
     23    -104.7036      1.00000
     24     -95.1270      1.00000
     25     -95.1151      1.00000
     26     -95.1109      1.00000
     27     -95.0956      1.00000
     28     -95.0854      1.00000
     29     -95.0743      1.00000
     30     -94.4277      1.00000
     31     -94.4129      1.00000
     32     -94.3836      1.00000
     33     -93.1126      1.00000
     34     -93.0524      1.00000
     35     -92.9986      1.00000
     36     -92.9976      1.00000
     37     -92.9180      1.00000
     38     -92.8840      1.00000
     39     -92.2519      1.00000
     40     -92.1429      1.00000
     41     -92.1350      1.00000
     42     -90.8594      1.00000
     43     -90.8489      1.00000
     44     -90.8412      1.00000
     45     -90.4378      1.00000
     46     -90.4318      1.00000
     47     -90.4225      1.00000
     48     -69.9610      1.00000
     49     -69.9347      1.00000
     50     -69.8645      1.00000
     51     -66.9970      1.00000
     52     -66.9640      1.00000
     53     -66.9462      1.00000
     54     -66.7243      1.00000
     55     -66.6807      1.00000
     56     -66.6744      1.00000
     57     -66.4446      1.00000
     58     -66.4145      1.00000
     59     -66.3981      1.00000
     60     -66.2286      1.00000
     61     -66.2037      1.00000
     62     -66.1973      1.00000
     63     -66.1782      1.00000
     64     -66.1607      1.00000
     65     -66.1105      1.00000
     66     -66.0502      1.00000
     67     -66.0467      1.00000
     68     -65.9726      1.00000
     69     -65.9701      1.00000
     70     -65.9615      1.00000
     71     -65.9602      1.00000
     72     -65.9329      1.00000
     73     -65.9263      1.00000
     74     -65.8808      1.00000
     75     -65.7599      1.00000
     76     -65.7487      1.00000
     77     -65.7359      1.00000
     78     -65.6940      1.00000
     79     -65.6683      1.00000
     80     -65.6147      1.00000
     81     -65.3671      1.00000
     82     -65.3250      1.00000
     83     -65.2470      1.00000
     84     -64.7397      1.00000
     85     -64.7057      1.00000
     86     -64.6392      1.00000
     87     -64.6036      1.00000
     88     -64.5678      1.00000
     89     -64.5255      1.00000
     90     -64.4787      1.00000
     91     -64.4348      1.00000
     92     -64.3815      1.00000
     93     -26.0608      1.00000
     94     -26.0406      1.00000
     95     -25.6469      1.00000
     96     -25.1940      1.00000
     97     -25.0784      1.00000
     98     -24.9633      1.00000
     99     -24.9011      1.00000
    100     -24.8515      1.00000
    101     -24.7318      1.00000
    102     -24.5557      1.00000
    103     -24.1968      1.00000
    104     -24.1685      1.00000
    105     -23.8488      1.00000
    106     -23.8233      1.00000
    107     -23.7997      1.00000
    108     -23.6791      1.00000
    109     -23.5929      1.00000
    110     -23.4201      1.00000
    111     -23.4123      1.00000
    112     -23.2352      1.00000
    113     -23.2196      1.00000
    114     -23.1913      1.00000
    115     -23.0945      1.00000
    116     -23.0572      1.00000
    117     -22.9788      1.00000
    118     -22.9336      1.00000
    119     -22.8650      1.00000
    120     -22.8230      1.00000
    121     -22.7900      1.00000
    122     -22.5788      1.00000
    123     -22.5425      1.00000
    124     -22.4018      1.00000
    125     -22.3696      1.00000
    126     -22.2625      1.00000
    127     -22.2296      1.00000
    128     -22.2104      1.00000
    129     -22.1798      1.00000
    130     -22.1203      1.00000
    131     -22.0869      1.00000
    132     -22.0325      1.00000
    133     -21.9868      1.00000
    134     -21.9289      1.00000
    135     -21.9233      1.00000
    136     -21.8132      1.00000
    137     -21.7984      1.00000
    138     -21.7757      1.00000
    139     -21.7278      1.00000
    140     -21.5514      1.00000
    141     -21.5100      1.00000
    142     -21.4718      1.00000
    143     -21.4158      1.00000
    144     -21.3769      1.00000
    145     -21.2330      1.00000
    146     -21.2198      1.00000
    147     -21.0886      1.00000
    148     -20.9982      1.00000
    149     -20.9293      1.00000
    150     -20.8414      1.00000
    151     -20.7109      1.00000
    152     -20.6628      1.00000
    153     -20.5156      1.00000
    154     -20.3629      1.00000
    155     -20.2828      1.00000
    156     -19.9647      1.00000
    157     -19.8650      1.00000
    158     -19.6191      1.00000
    159     -19.2100      1.00000
    160     -19.0281      1.00000
    161     -18.9013      1.00000
    162     -18.7801      1.00000
    163     -18.6477      1.00000
    164     -18.5020      1.00000
    165     -14.6030      1.00000
    166     -14.5431      1.00000
    167     -13.7023      1.00000
    168     -13.4327      1.00000
    169     -13.3256      1.00000
    170     -12.7103      1.00000
    171     -12.5239      1.00000
    172     -12.4235      1.00000
    173     -12.3694      1.00000
    174     -12.1177      1.00000
    175     -11.7613      1.00000
    176     -11.7030      1.00000
    177     -11.5843      1.00000
    178     -11.3721      1.00000
    179     -11.2584      1.00000
    180     -11.1578      1.00000
    181     -11.0948      1.00000
    182     -10.9730      1.00000
    183     -10.7747      1.00000
    184     -10.7264      1.00000
    185     -10.5900      1.00000
    186     -10.4753      1.00000
    187     -10.3345      1.00000
    188     -10.2084      1.00000
    189     -10.0885      1.00000
    190     -10.0685      1.00000
    191      -9.9370      1.00000
    192      -9.8803      1.00000
    193      -9.8253      1.00000
    194      -9.7728      1.00000
    195      -9.7391      1.00000
    196      -9.6922      1.00000
    197      -9.5976      1.00000
    198      -9.4587      1.00000
    199      -9.3963      1.00000
    200      -9.3353      1.00000
    201      -9.2315      1.00000
    202      -9.1402      1.00000
    203      -9.0236      1.00000
    204      -8.9217      1.00000
    205      -8.9069      1.00000
    206      -8.8309      1.00000
    207      -8.8179      1.00000
    208      -8.7498      1.00000
    209      -8.7136      1.00000
    210      -8.6129      1.00000
    211      -8.5725      1.00000
    212      -8.4953      1.00000
    213      -8.4660      1.00000
    214      -8.4302      1.00000
    215      -8.3446      1.00000
    216      -8.2837      1.00000
    217      -8.2439      1.00000
    218      -8.1397      1.00000
    219      -8.0375      1.00000
    220      -8.0093      1.00000
    221      -7.9666      1.00000
    222      -7.9525      1.00000
    223      -7.8448      1.00000
    224      -7.7982      1.00000
    225      -7.6983      1.00000
    226      -7.6686      1.00000
    227      -7.6055      1.00000
    228      -7.5108      1.00000
    229      -7.4398      1.00000
    230      -7.4087      1.00000
    231      -7.3636      1.00000
    232      -7.3319      1.00000
    233      -7.3187      1.00000
    234      -7.2308      1.00000
    235      -7.1451      1.00000
    236      -7.1176      1.00000
    237      -7.0951      1.00000
    238      -6.9724      1.00000
    239      -6.9037      1.00000
    240      -6.8347      1.00000
    241      -6.7924      1.00000
    242      -6.7565      1.00000
    243      -6.7478      1.00000
    244      -6.7185      1.00000
    245      -6.6870      1.00000
    246      -6.6403      1.00000
    247      -6.5782      1.00000
    248      -6.5579      1.00000
    249      -6.5282      1.00000
    250      -6.4619      1.00000
    251      -6.4164      1.00000
    252      -6.3394      1.00000
    253      -6.2930      1.00000
    254      -6.2751      1.00000
    255      -6.2492      1.00000
    256      -6.2157      1.00000
    257      -6.1645      1.00000
    258      -6.1539      1.00000
    259      -6.1077      1.00000
    260      -6.0635      1.00000
    261      -6.0510      1.00000
    262      -6.0071      1.00000
    263      -5.9983      1.00000
    264      -5.9762      1.00000
    265      -5.9499      1.00000
    266      -5.9157      1.00000
    267      -5.8660      1.00000
    268      -5.8484      1.00000
    269      -5.8166      1.00000
    270      -5.7997      1.00000
    271      -5.7359      1.00000
    272      -5.6966      1.00000
    273      -5.6751      1.00000
    274      -5.6608      1.00000
    275      -5.6304      1.00000
    276      -5.5800      1.00000
    277      -5.5649      1.00000
    278      -5.5599      1.00000
    279      -5.5283      1.00000
    280      -5.5137      1.00000
    281      -5.4517      1.00000
    282      -5.4232      1.00000
    283      -5.4118      1.00000
    284      -5.3889      1.00000
    285      -5.3478      1.00000
    286      -5.3070      1.00000
    287      -5.2937      1.00000
    288      -5.2543      1.00000
    289      -5.2410      1.00000
    290      -5.2110      1.00000
    291      -5.2018      1.00000
    292      -5.1854      1.00000
    293      -5.1372      1.00000
    294      -5.1282      1.00000
    295      -5.1000      1.00000
    296      -5.0860      1.00000
    297      -5.0358      1.00000
    298      -5.0098      1.00000
    299      -4.9949      1.00000
    300      -4.9798      1.00000
    301      -4.9649      1.00000
    302      -4.9340      1.00000
    303      -4.9122      1.00000
    304      -4.8928      1.00000
    305      -4.8547      1.00000
    306      -4.8402      1.00000
    307      -4.8196      1.00000
    308      -4.7292      1.00000
    309      -4.7198      1.00000
    310      -4.6802      1.00000
    311      -4.6602      1.00000
    312      -4.6283      1.00000
    313      -4.5831      1.00000
    314      -4.5660      1.00000
    315      -4.5546      1.00000
    316      -4.5290      1.00000
    317      -4.5139      1.00000
    318      -4.4689      1.00000
    319      -4.4381      1.00000
    320      -4.4061      1.00000
    321      -4.3953      1.00000
    322      -4.3480      1.00000
    323      -4.3035      1.00000
    324      -4.2671      1.00000
    325      -4.2426      1.00000
    326      -4.2243      1.00000
    327      -4.2113      1.00000
    328      -4.1983      1.00000
    329      -4.1526      1.00000
    330      -4.1347      1.00000
    331      -4.0394      1.00000
    332      -4.0281      1.00000
    333      -3.9713      1.00000
    334      -3.9552      1.00000
    335      -3.9350      1.00000
    336      -3.8795      1.00000
    337      -3.8586      1.00000
    338      -3.8161      1.00000
    339      -3.7983      1.00000
    340      -3.7721      1.00000
    341      -3.7644      1.00000
    342      -3.7339      1.00000
    343      -3.7150      1.00000
    344      -3.6599      1.00000
    345      -3.6110      1.00000
    346      -3.5830      1.00000
    347      -3.5497      1.00000
    348      -3.5421      1.00000
    349      -3.5012      1.00000
    350      -3.4259      1.00000
    351      -3.3175      1.00000
    352      -3.2970      1.00000
    353      -3.2701      1.00000
    354      -3.2375      1.00000
    355      -3.2003      1.00000
    356      -3.1828      1.00000
    357      -3.1631      1.00000
    358      -3.1489      1.00000
    359      -3.0820      1.00000
    360      -3.0160      1.00000
    361      -2.9485      1.00000
    362      -2.9208      1.00000
    363      -2.8837      1.00000
    364      -2.8547      1.00000
    365      -2.7905      1.00000
    366      -2.7780      1.00000
    367      -2.7187      1.00000
    368      -2.6865      1.00000
    369      -2.5738      1.00000
    370      -2.5466      1.00000
    371      -2.4984      1.00000
    372      -2.3370      1.00000
    373      -2.2978      1.00000
    374      -2.1672      1.00000
    375      -1.7876      1.00000
    376      -1.6730      1.00000
    377      -1.6284      1.00000
    378      -1.4559      1.00000
    379      -1.3084      1.00000
    380      -1.1577      1.00000
    381      -0.5093      1.00000
    382      -0.4918      1.00000
    383      -0.4447      1.00000
    384      -0.3435      1.00000
    385      -0.1493      1.00000
    386       2.0399      0.00000
    387       3.4222      0.00000
    388       4.0750      0.00000
    389       4.4408      0.00000
    390       4.5519      0.00000
    391       4.6144      0.00000
    392       4.6653      0.00000
    393       4.8210      0.00000
    394       5.0621      0.00000
    395       5.1767      0.00000
    396       5.2416      0.00000
    397       5.2909      0.00000
    398       5.3951      0.00000
    399       5.4114      0.00000
    400       5.5234      0.00000
    401       5.5652      0.00000
    402       5.6374      0.00000
    403       5.6541      0.00000
    404       5.6990      0.00000
    405       5.7617      0.00000
    406       5.7819      0.00000
    407       5.8200      0.00000
    408       5.8450      0.00000
    409       5.9800      0.00000
    410       5.9995      0.00000
    411       6.0436      0.00000
    412       6.0690      0.00000
    413       6.0921      0.00000
    414       6.1865      0.00000
    415       6.2503      0.00000
    416       6.2957      0.00000
    417       6.3322      0.00000
    418       6.3607      0.00000
    419       6.4320      0.00000
    420       6.4451      0.00000
    421       6.4824      0.00000
    422       6.5721      0.00000
    423       6.5889      0.00000
    424       6.6072      0.00000
    425       6.6402      0.00000
    426       6.6565      0.00000
    427       6.7846      0.00000
    428       6.8272      0.00000
    429       6.8645      0.00000
    430       6.8775      0.00000
    431       6.9095      0.00000
    432       6.9522      0.00000
    433       7.0522      0.00000
    434       7.0625      0.00000
    435       7.1086      0.00000
    436       7.1305      0.00000
    437       7.1825      0.00000
    438       7.2091      0.00000
    439       7.2233      0.00000
    440       7.2616      0.00000
    441       7.2996      0.00000
    442       7.3159      0.00000
    443       7.3597      0.00000
    444       7.3930      0.00000
    445       7.4137      0.00000
    446       7.4302      0.00000
    447       7.4778      0.00000
    448       7.4983      0.00000
    449       7.5177      0.00000
    450       7.5348      0.00000
    451       7.5583      0.00000
    452       7.6189      0.00000
    453       7.6442      0.00000
    454       7.6625      0.00000
    455       7.6716      0.00000
    456       7.7073      0.00000
    457       7.7135      0.00000
    458       7.7583      0.00000
    459       7.7673      0.00000
    460       7.8238      0.00000
    461       7.8431      0.00000
    462       7.9021      0.00000
    463       7.9051      0.00000
    464       7.9314      0.00000
    465       7.9636      0.00000
    466       7.9768      0.00000
    467       8.0200      0.00000
    468       8.0418      0.00000
    469       8.0586      0.00000
    470       8.1001      0.00000
    471       8.1243      0.00000
    472       8.1368      0.00000
    473       8.1709      0.00000
    474       8.1916      0.00000
    475       8.2306      0.00000
    476       8.2555      0.00000
    477       8.2821      0.00000
    478       8.3209      0.00000
    479       8.3546      0.00000
    480       8.3642      0.00000
    481       8.4128      0.00000
    482       8.4327      0.00000
    483       8.4573      0.00000
    484       8.4845      0.00000
    485       8.5211      0.00000
    486       8.5335      0.00000
    487       8.5811      0.00000
    488       8.6115      0.00000
    489       8.6157      0.00000
    490       8.6656      0.00000
    491       8.7003      0.00000
    492       8.7464      0.00000
    493       8.7846      0.00000
    494       8.8227      0.00000
    495       8.8606      0.00000
    496       8.8819      0.00000
    497       8.9105      0.00000
    498       8.9495      0.00000
    499       8.9584      0.00000
    500       9.0155      0.00000
    501       9.0389      0.00000
    502       9.0819      0.00000
    503       9.1581      0.00000
    504       9.1720      0.00000
    505       9.1828      0.00000
    506       9.2012      0.00000
    507       9.2169      0.00000
    508       9.2583      0.00000
    509       9.2716      0.00000
    510       9.3119      0.00000
    511       9.4138      0.00000
    512       9.4339      0.00000
    513       9.4683      0.00000
    514       9.4967      0.00000
    515       9.5203      0.00000
    516       9.5672      0.00000
    517       9.5844      0.00000
    518       9.6047      0.00000
    519       9.6493      0.00000
    520       9.7317      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.952  16.071 -16.310  -0.019   0.004   0.031  -0.017   0.005
 16.071   3.728  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.310  -6.572  15.437  -0.001   0.005   0.001  -0.000  -0.004
 -0.019   0.000  -0.001 -73.310   0.003  -0.032 -63.916   0.004
  0.004  -0.007   0.005   0.003 -73.266  -0.022   0.004 -63.877
  0.031   0.001   0.001  -0.032  -0.022 -73.294  -0.030  -0.022
 -0.017  -0.000  -0.000 -63.916   0.004  -0.030 -55.781   0.004
  0.005  -0.008  -0.004   0.004 -63.877  -0.022   0.004 -55.745
  0.026   0.003   0.005  -0.030  -0.022 -63.900  -0.027  -0.021
 -0.002   0.007  -0.010   8.563  -0.009   0.000   5.000  -0.012
  0.035   0.016  -0.058  -0.009   8.562   0.014  -0.012   4.995
 -0.009  -0.017   0.040   0.000   0.014   8.548   0.008   0.021
 -0.038  -0.003  -0.017   0.017   0.000  -0.017   0.017   0.002
  0.006   0.005   0.008   0.016  -0.013   0.000   0.012  -0.012
  0.022  -0.001  -0.007   0.008   0.017  -0.010   0.007   0.014
 -0.029  -0.009  -0.014   0.000   0.015   0.017   0.002   0.015
  0.011   0.005   0.005   0.010   0.001   0.016   0.007  -0.000
  0.007  -0.004   0.065  -0.004   0.008  -0.003  -0.002   0.006
  0.013   0.000  -0.044  -0.019   0.006   0.008  -0.020   0.005
 -0.021   0.000   0.011  -0.004  -0.013   0.004  -0.004  -0.016
 -0.012  -0.001   0.084   0.008  -0.003  -0.029   0.006  -0.002
  0.008  -0.000  -0.039  -0.016  -0.005  -0.005  -0.012  -0.004
  0.015   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.014
 -0.025  -0.017   0.009   0.025   0.002  -0.013   0.025   0.004
  0.014   0.002   0.003  -0.001   0.016   0.007  -0.002   0.016
  0.039   0.033  -0.024  -0.013  -0.010   0.038  -0.014  -0.013
 -0.020  -0.015   0.010   0.017   0.006  -0.010   0.017   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.022  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.003   0.005  -0.010  -0.002   0.003
 -0.000  -0.000   0.001   0.009  -0.001   0.006   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.017  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.012   0.004   0.014   0.014
 -0.001  -0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.008
 -0.004  -0.007  -0.003   0.000  -0.019  -0.009   0.002  -0.016
  0.002   0.000  -0.005  -0.008   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.005   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.917  16.056 -16.329  -0.029  -0.005   0.044  -0.026  -0.006
 16.056   3.749  -6.501   0.005  -0.003  -0.006   0.005  -0.002
-16.329  -6.501  15.833  -0.021  -0.029   0.039  -0.011  -0.015
 -0.029   0.005  -0.021 -73.289  -0.006  -0.011 -63.904  -0.001
 -0.005  -0.003  -0.029  -0.006 -73.246   0.003  -0.001 -63.866
  0.044  -0.006   0.039  -0.011   0.003 -73.289  -0.015  -0.005
 -0.026   0.005  -0.011 -63.904  -0.001  -0.015 -55.770   0.002
 -0.006  -0.002  -0.015  -0.001 -63.866  -0.005   0.002 -55.737
  0.040  -0.006   0.021  -0.015  -0.005 -63.898  -0.018  -0.010
 -0.026  -0.001   0.026   8.544  -0.041   0.053   4.992  -0.045
 -0.001   0.006   0.034  -0.041   8.545   0.071  -0.045   4.989
  0.034  -0.003  -0.044   0.053   0.071   8.483   0.061   0.080
 -0.016  -0.029   0.032   0.022   0.010  -0.031   0.017   0.009
 -0.004   0.021  -0.022   0.013  -0.018   0.010   0.013  -0.015
  0.026  -0.008   0.008   0.010   0.023  -0.012   0.008   0.022
 -0.003  -0.037   0.039   0.010   0.022   0.004   0.009   0.017
  0.002   0.016  -0.016   0.004  -0.005   0.020   0.001  -0.004
 -0.036   0.013   0.075  -0.018  -0.005   0.019  -0.017  -0.003
  0.036  -0.010  -0.052  -0.011   0.017  -0.005  -0.008   0.015
 -0.032   0.006   0.018  -0.008  -0.015   0.009  -0.008  -0.012
 -0.058   0.017   0.094  -0.005  -0.020  -0.005  -0.003  -0.018
  0.025  -0.007  -0.043  -0.012   0.003  -0.017  -0.011   0.002
  0.083   0.042  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.065  -0.028   0.013  -0.016  -0.025   0.003  -0.015  -0.024
  0.033   0.005  -0.001   0.012  -0.015  -0.018   0.011  -0.016
  0.113   0.052  -0.025   0.003   0.039  -0.020   0.002   0.037
 -0.049  -0.023   0.012   0.026  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.011   0.014   0.006  -0.026   0.010   0.004
  0.004   0.002  -0.003  -0.022  -0.023   0.020  -0.016  -0.016
  0.000  -0.000  -0.002   0.003   0.011   0.003   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.003  -0.022   0.001   0.002  -0.016
 -0.002  -0.001   0.000  -0.005   0.012  -0.022  -0.003   0.009
 -0.000  -0.000   0.000   0.018   0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.037   0.042   0.046
 -0.001  -0.002  -0.000  -0.014  -0.012  -0.001  -0.012  -0.017
 -0.006   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001  -0.001   0.029  -0.017  -0.002   0.037
  0.004  -0.001   0.002  -0.003  -0.021   0.034   0.001  -0.024
  0.001   0.001   0.000  -0.025  -0.001  -0.007  -0.031  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.003   1.108  -0.000   0.032  -0.167   0.043  -0.034   0.179  -0.047  -0.000  -0.006   0.003   0.174  -0.114   0.013   0.218
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.032   0.001   2.304   0.228  -0.327  -0.342  -0.244   0.350   0.010   0.006  -0.009   0.050  -0.048   0.018   0.057
  0.000  -0.167   0.002   0.228   2.462  -0.450  -0.244  -0.510   0.482   0.006   0.015  -0.012   0.039  -0.010  -0.010   0.037
  0.001   0.043  -0.003  -0.327  -0.450   2.724   0.350   0.482  -0.792  -0.009  -0.012   0.022  -0.110   0.058  -0.042  -0.098
  0.001  -0.034  -0.001  -0.342  -0.244   0.350   0.387   0.261  -0.374  -0.010  -0.007   0.010  -0.054   0.051  -0.019  -0.063
 -0.000   0.179  -0.002  -0.244  -0.510   0.482   0.261   0.565  -0.516  -0.007  -0.015   0.014  -0.042   0.011   0.011  -0.040
 -0.001  -0.047   0.002   0.350   0.482  -0.792  -0.374  -0.516   0.869   0.010   0.014  -0.022   0.120  -0.063   0.046   0.106
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.001   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.174  -0.000   0.050   0.039  -0.110  -0.054  -0.042   0.120   0.001   0.002  -0.004   1.966   0.021  -0.002  -0.037
 -0.000  -0.114   0.000  -0.048  -0.010   0.058   0.051   0.011  -0.063  -0.001  -0.000   0.002   0.021   1.989   0.003   0.024
 -0.000   0.013   0.000   0.018  -0.010  -0.042  -0.019   0.011   0.046   0.001   0.001  -0.001  -0.002   0.003   2.000  -0.006
  0.001   0.218  -0.001   0.057   0.037  -0.098  -0.063  -0.040   0.106   0.002   0.001  -0.002  -0.037   0.024  -0.006   1.952
 -0.000  -0.097   0.000  -0.091  -0.018   0.034   0.099   0.020  -0.037  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.026
  0.000  -0.021  -0.000  -0.024  -0.021   0.039   0.027   0.023  -0.042  -0.001  -0.001   0.001  -0.004  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.019   0.024   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.008  -0.001   0.014   0.008   0.000  -0.015  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.029  -0.000  -0.022  -0.031   0.044   0.024   0.034  -0.048  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.011  -0.024  -0.012  -0.012   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.013   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.001  -0.000  -0.000  -0.007   0.000  -0.000   0.004  -0.001   0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.000   0.013  -0.000  -0.001  -0.008   0.001   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.020   0.007   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.005   0.000  -0.004   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.614  -0.001  -0.169  -0.388   0.383   0.184   0.422  -0.417  -0.005  -0.012   0.012  -0.104   0.068  -0.027  -0.117
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.060   0.097  -0.107  -0.066  -0.107   0.119   0.002   0.003  -0.003   0.069  -0.064   0.019   0.025
 -0.000  -0.388   0.001   0.097   0.230  -0.218  -0.107  -0.250   0.240   0.003   0.007  -0.007   0.040  -0.043  -0.043   0.083
  0.001   0.383  -0.001  -0.107  -0.218   0.243   0.119   0.240  -0.268  -0.003  -0.007   0.007  -0.072   0.031  -0.044  -0.101
  0.000   0.184  -0.000  -0.066  -0.107   0.119   0.073   0.119  -0.133  -0.002  -0.003   0.004  -0.075   0.070  -0.021  -0.027
  0.000   0.422  -0.001  -0.107  -0.250   0.240   0.119   0.272  -0.265  -0.003  -0.008   0.008  -0.043   0.047   0.047  -0.091
 -0.001  -0.417   0.001   0.119   0.240  -0.268  -0.133  -0.265   0.295   0.004   0.008  -0.009   0.078  -0.033   0.047   0.110
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.104   0.001   0.069   0.040  -0.072  -0.075  -0.043   0.078   0.003   0.001  -0.003   0.010  -0.008   0.001   0.017
  0.000   0.068  -0.000  -0.064  -0.043   0.031   0.070   0.047  -0.033  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.011
 -0.000  -0.027   0.000   0.019  -0.043  -0.044  -0.021   0.047   0.047   0.001  -0.002  -0.002   0.001  -0.002  -0.007   0.003
 -0.000  -0.117   0.001   0.025   0.083  -0.101  -0.027  -0.091   0.110   0.001   0.003  -0.004   0.017  -0.011   0.003   0.014
  0.000   0.048  -0.000   0.004  -0.017   0.066  -0.005   0.019  -0.072   0.000  -0.001   0.003  -0.006   0.005  -0.000  -0.006
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.005   0.005
 -0.000  -0.000  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
  0.000  -0.000  -0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000  -0.000  -0.000  -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   0.001  -0.001   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
  0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0070
    FORNL :  cpu time      0.2802: real time      0.2812
    STRESS:  cpu time      2.7561: real time      2.7633
    FORCOR:  cpu time      0.4488: real time      0.4501
    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   992.53074   992.53074   992.53074
  Ewald    3017.98546  -553.70549 -5397.36229  -401.97394   277.81995 -2222.95105
  Hartree 25683.07454 22651.04789 18327.43843  -406.10729   243.09038 -2093.10803
  E(xc)   -4580.23776 -4580.32642 -4579.05246    -0.03613     0.21026    -0.29868
  Local  -44081.02149-37485.97416-28317.42868   805.69484  -519.46980  4313.31844
  n-local   442.82067   429.07980   416.49939     0.94174    -2.28396     3.51803
  augment  3756.07891  3757.11198  3759.49681     0.81788    -0.48291     0.46359
  Kinetic 14769.80204 14790.79577 14799.15703     0.49602     1.42120    -0.89968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.03311     0.56011     1.27897    -0.16688     0.30513     0.04262
  in kB       0.71771     0.38911     0.88851    -0.11593     0.21197     0.02961
  external pressure =        0.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.26
      direct lattice vectors                 reciprocal lattice vectors
    13.845414677  0.149595856  0.067103996     0.071775195  0.041734083 -0.000008803
    -6.790555315 11.678521218 -0.121114570    -0.000922868  0.085097964  0.000703217
     0.069412201 -0.116386559 14.175309876    -0.000347659  0.000529518  0.070551245

  length of vectors
    13.846385429 13.509780459 14.175957603     0.083026577  0.085105874  0.070554089


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.257E+03 -.228E+03 -.484E+02   -.260E+03 0.228E+03 0.565E+02   0.328E+01 0.256E-01 -.786E+01
   0.203E+03 -.685E+02 0.317E+03   -.202E+03 0.727E+02 -.310E+03   -.143E+01 -.412E+01 -.653E+01
   -.652E+02 -.278E+03 -.203E+03   0.678E+02 0.286E+03 0.210E+03   -.260E+01 -.869E+01 -.705E+01
   -.153E+03 -.195E+03 0.146E+03   0.152E+03 0.197E+03 -.145E+03   0.394E+00 -.204E+01 -.105E+01
   0.301E+03 0.185E+03 -.286E+03   -.300E+03 -.188E+03 0.285E+03   -.850E+00 0.238E+01 0.130E+01
   -.321E+02 -.293E+03 -.228E+03   0.299E+02 0.293E+03 0.228E+03   0.221E+01 0.142E+00 -.276E+00
   0.355E+03 0.609E+02 -.201E+03   -.346E+03 -.705E+02 0.199E+03   -.963E+01 0.951E+01 0.286E+01
   -.139E+03 0.564E+03 0.379E+03   0.128E+03 -.563E+03 -.371E+03   0.105E+02 -.128E+01 -.864E+01
   -.292E+02 0.344E+03 0.281E+03   0.299E+02 -.344E+03 -.279E+03   -.763E+00 -.407E+00 -.178E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.380E-01 0.742E+01 0.167E+01
   0.251E+02 0.285E+03 0.295E+03   -.158E+02 -.289E+03 -.290E+03   -.935E+01 0.375E+01 -.480E+01
   -.261E+03 0.226E+02 -.281E+03   0.260E+03 -.264E+02 0.274E+03   0.510E+00 0.386E+01 0.686E+01
   0.105E+02 -.272E+03 -.150E+03   -.146E+02 0.268E+03 0.154E+03   0.412E+01 0.407E+01 -.319E+01
   -.742E+02 0.225E+03 0.187E+03   0.694E+02 -.224E+03 -.186E+03   0.476E+01 -.117E+01 -.175E+00
   -.490E+03 -.266E+03 0.228E+03   0.490E+03 0.264E+03 -.232E+03   -.765E+00 0.242E+01 0.350E+01
   0.147E+03 0.459E+03 0.298E+03   -.145E+03 -.464E+03 -.299E+03   -.215E+01 0.463E+01 0.817E+00
   -.240E+03 0.909E+02 -.149E+03   0.238E+03 -.918E+02 0.154E+03   0.188E+01 0.885E+00 -.452E+01
   -.346E+03 0.247E+03 -.328E+03   0.346E+03 -.248E+03 0.322E+03   0.186E+00 0.484E+00 0.547E+01
   0.282E+03 -.647E+02 0.218E+03   -.283E+03 0.679E+02 -.207E+03   0.929E+00 -.321E+01 -.108E+02
   0.339E+03 -.240E+03 0.132E+03   -.339E+03 0.245E+03 -.138E+03   -.359E+00 -.521E+01 0.658E+01
   -.404E+02 -.301E+03 -.162E+03   0.285E+02 0.301E+03 0.165E+03   0.119E+02 0.191E+00 -.327E+01
   0.157E+03 0.187E+03 -.137E+03   -.159E+03 -.179E+03 0.141E+03   0.227E+01 -.802E+01 -.344E+01
   -.273E+02 -.363E+03 -.374E+03   0.319E+02 0.363E+03 0.370E+03   -.462E+01 0.112E+00 0.390E+01
   0.105E+03 0.378E+02 -.536E+02   -.106E+03 -.323E+02 0.532E+02   0.568E+00 -.582E+01 0.463E+00
   0.126E+03 0.114E+03 -.154E+03   -.124E+03 -.119E+03 0.151E+03   -.236E+01 0.499E+01 0.229E+01
   -.428E+02 -.168E+03 -.133E+03   0.469E+02 0.169E+03 0.129E+03   -.426E+01 -.135E+01 0.395E+01
   0.800E+02 -.100E+03 0.992E+02   -.804E+02 0.100E+03 -.965E+02   0.400E+00 -.359E-01 -.287E+01
   0.185E+03 -.842E+02 0.122E+03   -.185E+03 0.846E+02 -.127E+03   -.193E+00 -.383E+00 0.560E+01
   -.725E+02 0.774E+02 -.955E+02   0.742E+02 -.756E+02 0.101E+03   -.177E+01 -.198E+01 -.570E+01
   -.157E+03 0.904E+02 -.149E+03   0.157E+03 -.899E+02 0.148E+03   0.246E+00 -.540E+00 0.939E+00
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 -----------------------------------------------------------------------------------------------
   -.186E+02 -.159E+02 0.252E+02   -.256E-12 -.114E-12 0.947E-12   0.188E+02 0.163E+02 -.249E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.01991      3.90752      4.13629         0.066073     -0.081936      0.207116
     -1.27688      2.56335     12.49244         0.002505      0.015172     -0.042245
     12.26388      2.86614      1.46505         0.003699     -0.000155     -0.025550
      3.13505      7.71987      7.84932        -0.010127      0.002007     -0.003511
      4.06240      3.90082      6.25290        -0.011554      0.000335     -0.017847
     -1.22340     10.37932     10.95491         0.006362     -0.021363     -0.004276
      5.19721      9.18867      1.40016         0.043322     -0.053787      0.001467
      8.35881      1.45854      3.06710        -0.008497      0.001238      0.013352
      8.67237      8.89640     12.78963        -0.012558      0.015872      0.005965
     -3.69839     11.37720     12.80449        -0.016957     -0.010763     -0.017279
      5.60156      8.83301     12.55699         0.004946     -0.014901      0.016457
      8.36859      9.21772      1.50609        -0.005699      0.022370     -0.019051
      1.51577      2.74345      1.63774        -0.003162      0.011890      0.005057
     -1.36478      5.14136      7.68761         0.000497     -0.010410     -0.005845
      9.87892      4.18658      3.21715        -0.049787      0.057115      0.012514
      5.36771      1.31831      3.07966        -0.017542     -0.009198     -0.015111
      1.74941      5.07377     10.99722        -0.003565     -0.008070      0.013168
      8.64117      1.18648      6.14028         0.005134      0.004783     -0.011020
     -1.37319     10.49880      7.89206        -0.007479     -0.013033      0.005173
      5.36014      6.78618      3.26320        -0.014429     -0.011721     -0.001793
      1.78724     10.48767     10.93912        -0.010120     -0.006939      0.005323
     -2.71310      7.76094     10.84536         0.002888     -0.010855      0.006021
      8.57425      6.49316      6.44162         0.003807      0.012540     -0.007697
     -1.33176      5.06113     10.91420        -0.026196     -0.040062      0.011074
      5.57141      1.33775      6.31188        -0.021762     -0.014662      0.079602
      5.51481      6.61185      6.46821        -0.022327     -0.041276      0.017309
     -2.91568      7.73761      7.70728         0.005636      0.009115     -0.005185
      3.79984      4.02221      3.15403        -0.015030      0.032928     -0.005223
      3.21440      7.76514     11.01078         0.017526     -0.026655      0.026541
     10.19225      3.93103      6.34372         0.008044     -0.019912      0.010943
      3.00738      0.05963      1.79816        -0.048223     -0.005984      0.027061
      1.73334      5.05737      7.74498         0.023525     -0.022780     -0.022612
      1.74602     10.33651      7.71979        -0.003768      0.031727     -0.043308
      1.80187      2.49750     12.61535        -0.006146     -0.037170     -0.019699
      8.39128      6.75074      3.22982        -0.054831      0.043340     -0.007423
     11.02224      0.02722     12.47793         0.098944      0.005498      0.031792
     10.73060      0.29572      1.31256         0.017988      0.013848      0.006065
     11.96418      1.18749      1.45411        -0.006762     -0.026246      0.000802
     -1.30898      8.75619     10.78922         0.022149      0.005892     -0.002184
      0.08735      5.25686     11.44691        -0.009458      0.002537      0.009253
     -1.89547      6.70017      7.16189        -0.005813      0.013220     -0.014805
      2.28333      6.44763      7.27361        -0.002963      0.002498     -0.008089
      7.01574      1.52302      6.74190        -0.037772     -0.009661      0.018273
      5.20117     10.58129     12.24870        -0.032387      0.040291     -0.012164
      6.69426      9.68622      1.56390        -0.026405      0.061528      0.001041
     -5.07671     10.36909     12.86641        -0.002450     -0.005395      0.016462
      8.51649      3.08035      3.13149        -0.027240      0.010806     -0.006206
      4.87537      5.21653      6.75338         0.015838      0.046820      0.008389
      4.70474      2.91436      2.65239         0.015409      0.009356     -0.005712
      2.35783      8.90842     11.49203        -0.001653      0.013862      0.015425
      0.29373     10.10435      7.37930         0.027049     -0.003296     -0.018315
      9.20963      4.94683      6.94841         0.006037      0.008961      0.018884
      0.28594      2.28154     12.19799         0.021993     -0.012740     -0.035591
      2.06289      1.21049      2.20012         0.014924     -0.038963      0.002552
      6.97181      6.39502      2.73489         0.049093     -0.027060      0.004317
     11.09719      3.56060      2.22865         0.023417     -0.036912     -0.044386
     -2.32554     10.91488     11.95915         0.005074     -0.013585      0.003000
     -1.83446      3.66738     11.44440        -0.002841      0.019999     -0.005331
     11.53577      4.01708      7.07680         0.011152     -0.018381     -0.010630
      4.67250      7.58642      7.35518         0.009860      0.005321      0.000802
      4.92810      0.12502      6.93133        -0.004503      0.037772     -0.018099
      4.67111      7.94877     11.31647        -0.009482     -0.022151     -0.004648
      4.71047      8.17781      2.53973         0.011444      0.054718      0.003923
      4.22588      0.08582      2.72599         0.013444     -0.007830     -0.004897
     -4.23157      7.60835      6.92862         0.006795      0.021342      0.006594
      2.32647      3.65611     11.77261         0.014404     -0.016590      0.003213
      2.41888      3.94857      2.54428         0.021559      0.011600     -0.019589
      3.02769     11.63875     11.46975        -0.045456      0.007645     -0.036707
      8.74411      8.17170      2.88843        -0.037248     -0.024768      0.003676
      2.37626     11.48590      6.96777        -0.011495     -0.041474      0.012717
      2.63675      3.99337      7.08316        -0.016532      0.007604      0.011671
     -4.07338      8.20941     11.70111        -0.000207      0.004216     -0.000839
      9.51062      0.89587      1.96590         0.009926      0.039398     -0.018848
     -0.14264      2.93049      1.98185         0.010289      0.009332      0.026305
      0.24803     10.81447     11.48764         0.000584     -0.008721      0.023332
     -2.26063      6.11492     11.41306        -0.003471      0.004591      0.014248
      0.33745      4.91005      7.21735        -0.004350      0.000446     -0.007630
      2.52059      9.04953      7.20698        -0.003753      0.009744     -0.015295
      4.76818      2.59149      6.85321         0.004411     -0.026640      0.008872
      7.20599      8.51396     12.22403         0.006847      0.007901     -0.017329
      4.20888     10.58217      1.68515        -0.051483      0.065623      0.019000
      2.53867      1.25850     12.24822        -0.007621      0.024605     -0.028087
      9.38087      5.74998      2.64282         0.026461     -0.011895     -0.017045
      6.90528      6.64875      7.02548         0.015573     -0.001921      0.012825
      6.94372      1.07257      2.46161         0.014452      0.012404     -0.020998
     -2.35725      9.12849      7.46155        -0.013238     -0.036094      0.002515
      2.69142      6.43004     11.50537         0.016015      0.031911      0.007618
      4.36405      5.39668      2.92613         0.002530     -0.021637      0.002387
     11.74387      1.35777     12.18659        -0.029552     -0.057123     -0.015615
     -4.49501     10.43203      1.88082         0.033237      0.026332     -0.021905
      9.66255      2.52214      6.54917         0.019373      0.036676      0.029368
     -1.57683      2.99022     13.98486         0.008737      0.002117      0.056018
     -1.41865     11.03960      9.48053         0.011786      0.006490      0.028543
     -1.29662      4.93331      9.40377         0.001286     -0.002073     -0.003071
      3.06962      7.69870      9.43690        -0.002899     -0.002534     -0.004457
      5.41032      1.34216      4.82186        -0.007865     -0.028639     -0.041318
      4.87735      8.59065     14.10082         0.002238      0.035714      0.021364
      3.49409      0.29446      0.37825         0.012268      0.026622     -0.011311
     10.43281      4.25485      4.87434         0.005495     -0.025509      0.014008
      5.32964      7.00613      5.03706        -0.000526      0.002940     -0.012842
     -3.18167      7.42753      9.16368        -0.000337     -0.007195     -0.016052
      1.86438      4.94538      9.24155         0.006216      0.000676     -0.017500
      3.58725      3.84256      4.72092        -0.015033      0.007163     -0.020363
     10.41777      0.14525     13.95115        -0.003069      0.006741     -0.015299
      8.80789      8.38002      0.09056        -0.005866     -0.034890     -0.021489
      8.70678      0.79412      4.47439         0.011350      0.025173     -0.025546
      2.02671     10.44206      9.19878        -0.003766      0.004618      0.001296
      1.83490      2.87024     14.08569        -0.016313     -0.017526     -0.012375
      8.39615      6.59238      4.75096        -0.000045     -0.003902     -0.023454
 -----------------------------------------------------------------------------------
    total drift:                                0.156563      0.351228      0.301685


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77779422 eV

  energy  without entropy=    -1005.77779422  energy(sigma->0) =    -1005.77779422
 
 d Force = 0.5799329E-03[ 0.909E-03, 0.251E-03]  d Energy = 0.5001834E-03 0.797E-04
 d Force =-0.1491037E+01[-0.149E+01,-0.149E+01]  d Ewald  =-0.1381834E+01-0.109E+00


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


    POTLOK:  cpu time      2.2719: real time      2.2777


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


 stress matrix after NEB project (eV)
      1.03311     -0.16844      0.04262
     -0.16688      0.56011      0.30428
      0.04165      0.30513      1.27897
  FORCES: max atom, RMS     0.232328    0.043471
  FORCE total and by dimension    0.453849    0.207116
  Stress total and by dimension    1.806175    1.278972


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


    WAVPRE:  cpu time      0.0179: real time      0.0181
    FEWALD:  cpu time      0.0016: real time      0.0016
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46707.23 KBytes
  max/ min on nodes  :       1763.78       1017.62

    ORTHCH:  cpu time      0.1699: real time      0.1703
    POTLOK:  cpu time      2.2980: real time      2.3039
    EDDIAG:  cpu time      0.4984: real time      0.4998
     LOOP+:  cpu time     61.4812: real time     61.6494


--------------------------------------- Ionic step        9  -------------------------------------------




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


    TRIAL :  cpu time      2.7159: real time      2.7231
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7227: real time      2.7299

 eigenvalue-minimisations  :  3050
 total energy-change (2. order) : 0.5870039E-02  (-0.1945605E+00)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2218833 magnetization       0.0177561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66666.25172176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79786047
  PAW double counting   =     84694.64479988   -92128.77692411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08202596
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77191981 eV

  energy without entropy =    -1005.77191981  energy(sigma->0) =    -1005.77191981


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




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


    TRIAL :  cpu time      3.1084: real time      3.1165
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1096: real time      3.1180

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.4792021E-02  (-0.4792022E-02)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2218833 magnetization       0.0177561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66666.25172176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79786047
  PAW double counting   =     84694.64479988   -92128.77692411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08681798
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77671183 eV

  energy without entropy =    -1005.77671183  energy(sigma->0) =    -1005.77671183


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




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


    TRIAL :  cpu time      3.3011: real time      3.3096
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3020: real time      3.3110

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2790654E-03  (-0.2790655E-03)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2218833 magnetization       0.0177561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66666.25172176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79786047
  PAW double counting   =     84694.64479988   -92128.77692411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08709705
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77699089 eV

  energy without entropy =    -1005.77699089  energy(sigma->0) =    -1005.77699089


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




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    TRIAL :  cpu time      2.3179: real time      2.3239
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.3189: real time      2.3252

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.3374039E-04  (-0.3374083E-04)
 number of electron     770.9999947 magnetization       1.0000000
 augmentation part      164.2218833 magnetization       0.0177561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66666.25172176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79786047
  PAW double counting   =     84694.64479988   -92128.77692411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08713079
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77702463 eV

  energy without entropy =    -1005.77702463  energy(sigma->0) =    -1005.77702463


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




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    TRIAL :  cpu time      2.0275: real time      2.0327
    CORREC:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.1428: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      2.1716: real time      2.1776

 eigenvalue-minimisations  :  1850
 total energy-change (2. order) :-0.1559005E-05  (-0.1560711E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2188211 magnetization       0.0181641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66666.25172176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79786047
  PAW double counting   =     84694.64479988   -92128.77692411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.08713235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77702619 eV

  energy without entropy =    -1005.77702619  energy(sigma->0) =    -1005.77702619


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.5031: real time      0.5043
    SETDIJ:  cpu time      1.7712: real time      1.7758
    TRIAL :  cpu time      1.7986: real time      1.8037
    CORREC:  cpu time      3.1360: real time      3.1443
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.3650: real time      7.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078944E-02  (-0.6358677E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2207527 magnetization       0.0182016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66662.73265608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58868682
  PAW double counting   =     84699.24600690   -92133.41732959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.35890487
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77810514 eV

  energy without entropy =    -1005.77810514  energy(sigma->0) =    -1005.77810514


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.7914: real time      1.7960
    TRIAL :  cpu time      1.8442: real time      1.8494
    CORREC:  cpu time      3.3895: real time      3.3984
    CHARGE:  cpu time      0.1377: real time      0.1383
    --------------------------------------------
      LOOP:  cpu time      7.6227: real time      7.6431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6051587E-04  (-0.3026562E-03)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2234505 magnetization       0.0183382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66663.14360679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60665328
  PAW double counting   =     84699.50623007   -92133.85079916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.79273473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77816565 eV

  energy without entropy =    -1005.77816565  energy(sigma->0) =    -1005.77816565


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8616: real time      1.8663
    TRIAL :  cpu time      1.8135: real time      1.8185
    CORREC:  cpu time      3.2289: real time      3.2374
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5010: real time      7.5208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306430E-03  (-0.2021594E-03)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2249965 magnetization       0.0182079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66665.04876109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73961425
  PAW double counting   =     84695.26349182   -92129.34418694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.28454601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77829630 eV

  energy without entropy =    -1005.77829630  energy(sigma->0) =    -1005.77829630


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




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


    POTLOK:  cpu time      0.4504: real time      0.4517
    SETDIJ:  cpu time      1.7667: real time      1.7711
    TRIAL :  cpu time      1.8132: real time      1.8181
    CORREC:  cpu time      3.1241: real time      3.1324
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.2992: real time      7.3190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958765E-03  (-0.4322919E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2253411 magnetization       0.0181130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66665.07876151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73839766
  PAW double counting   =     84695.55529138   -92129.74082193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.14868945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77849217 eV

  energy without entropy =    -1005.77849217  energy(sigma->0) =    -1005.77849217


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4654: real time      0.4667
    SETDIJ:  cpu time      1.7927: real time      1.7973
    TRIAL :  cpu time      1.8092: real time      1.8142
    CORREC:  cpu time      3.2181: real time      3.2266
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.4346: real time      7.4549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3909628E-04  (-0.1923720E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2259457 magnetization       0.0180736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66664.91057100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72902769
  PAW double counting   =     84695.67563374   -92129.86271754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.30599584
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77853127 eV

  energy without entropy =    -1005.77853127  energy(sigma->0) =    -1005.77853127


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4588
    SETDIJ:  cpu time      1.7953: real time      1.7999
    TRIAL :  cpu time      1.8367: real time      1.8418
    CORREC:  cpu time      3.3353: real time      3.3441
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5643: real time      7.5845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082441E-04  (-0.1551745E-04)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2257663 magnetization       0.0180749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66664.78486650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71956657
  PAW double counting   =     84696.05429053   -92130.29133137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.37229301
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77854209 eV

  energy without entropy =    -1005.77854209  energy(sigma->0) =    -1005.77854209


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4552
    SETDIJ:  cpu time      1.7720: real time      1.7765
    TRIAL :  cpu time      1.8053: real time      1.8104
    CORREC:  cpu time      3.2426: real time      3.2513
    EDDIAG:  cpu time      0.4934: real time      0.4946
    CHARGE:  cpu time      0.1373: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time      7.9056: real time      7.9269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3146168E-05  (-0.4039191E-05)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2251710 magnetization       0.0180923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.60518639
  Ewald energy   TEWEN  =     -2929.98593632
  -Hartree energ DENC   =    -66664.64757921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71023780
  PAW double counting   =     84696.37619151   -92130.62150281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.49198420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77854524 eV

  energy without entropy =    -1005.77854524  energy(sigma->0) =    -1005.77854524


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


  average scaling for gradient   0.6312


 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 -86.7092       2 -54.2353       3 -52.9094       4 -54.9436       5 -54.9086
       6 -50.7031       7 -52.0229       8 -52.7810       9 -50.2845      10-103.8816
      11-104.7602      12-104.0106      13-105.3999      14-106.1397      15-105.1974
      16-105.3796      17-106.4145      18-105.6462      19-105.1027      20-105.5973
      21-105.4749      22-104.1423      23-105.8679      24 -85.3430      25 -85.3403
      26 -86.3279      27 -84.5816      28 -85.4961      29 -85.5748      30 -84.9176
      31 -84.0027      32 -86.5126      33 -85.5111      34 -85.2148      35 -84.4321
      36 -86.1477      37 -86.4066      38-126.5237      39-122.8527      40-125.6766
      41-125.0815      42-127.3384      43-125.4549      44-125.7026      45-123.3964
      46-122.5155      47-124.9528      48-127.1972      49-125.5384      50-125.5344
      51-125.4517      52-125.1939      53-126.3738      54-124.5236      55-124.9070
      56-124.3240      57-122.6692      58-126.3832      59-125.2106      60-127.1190
      61-125.2042      62-125.3513      63-123.7975      64-124.4422      65-124.9199
      66-125.5085      67-125.3527      68-125.8767      69-124.3616      70-125.4918
      71-127.0476      72-122.5444      73-126.5763      74-124.2665      75-123.1119
      76-124.9834      77-126.2620      78-126.7581      79-126.5996      80-122.6880
      81-126.2385      82-124.8094      83-124.7416      84-126.0842      85-124.0860
      86-124.8714      87-125.7932      88-125.5200      89-126.9130      90-124.1979
      91-125.2218      92-125.7020      93-122.9767      94-125.6688      95-126.9810
      96-125.4429      97-123.6404      98-124.1763      99-125.1215     100-126.1190
     101-124.5379     102-126.5118     103-126.7720     104-127.4205     105-122.3210
     106-124.2533     107-125.6328     108-125.4187     109-125.0164
 
 
 
 E-fermi :   0.8341     XC(G=0):  -6.6113     alpha+bet : -6.0982

 Fermi energy:         0.8341155087

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8897      1.00000
      2    -140.8688      1.00000
      3    -140.1825      1.00000
      4    -138.8440      1.00000
      5    -138.7220      1.00000
      6    -137.9581      1.00000
      7    -136.6366      1.00000
      8    -136.2169      1.00000
      9    -114.0469      1.00000
     10    -107.2386      1.00000
     11    -106.9638      1.00000
     12    -106.6911      1.00000
     13    -106.4722      1.00000
     14    -106.4206      1.00000
     15    -106.2962      1.00000
     16    -106.2235      1.00000
     17    -106.2014      1.00000
     18    -106.0220      1.00000
     19    -105.9271      1.00000
     20    -105.5825      1.00000
     21    -104.9666      1.00000
     22    -104.8335      1.00000
     23    -104.7038      1.00000
     24     -95.1282      1.00000
     25     -95.1121      1.00000
     26     -95.1091      1.00000
     27     -95.0890      1.00000
     28     -95.0865      1.00000
     29     -95.0673      1.00000
     30     -94.4199      1.00000
     31     -94.4051      1.00000
     32     -94.3759      1.00000
     33     -93.1152      1.00000
     34     -93.0551      1.00000
     35     -93.0014      1.00000
     36     -93.0012      1.00000
     37     -92.9219      1.00000
     38     -92.8877      1.00000
     39     -92.2484      1.00000
     40     -92.1395      1.00000
     41     -92.1316      1.00000
     42     -90.8605      1.00000
     43     -90.8500      1.00000
     44     -90.8423      1.00000
     45     -90.4366      1.00000
     46     -90.4305      1.00000
     47     -90.4213      1.00000
     48     -69.9868      1.00000
     49     -69.9721      1.00000
     50     -69.9020      1.00000
     51     -66.9954      1.00000
     52     -66.9625      1.00000
     53     -66.9446      1.00000
     54     -66.7238      1.00000
     55     -66.6802      1.00000
     56     -66.6740      1.00000
     57     -66.4457      1.00000
     58     -66.4157      1.00000
     59     -66.3993      1.00000
     60     -66.2254      1.00000
     61     -66.2005      1.00000
     62     -66.1909      1.00000
     63     -66.1750      1.00000
     64     -66.1542      1.00000
     65     -66.1042      1.00000
     66     -66.0554      1.00000
     67     -66.0519      1.00000
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    519       9.6444      0.00000
    520       9.7270      0.00000
 Fermi energy:         0.8341155087

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8897      1.00000
      2    -140.8676      1.00000
      3    -140.1825      1.00000
      4    -138.8439      1.00000
      5    -138.7218      1.00000
      6    -137.9581      1.00000
      7    -136.6365      1.00000
      8    -136.2169      1.00000
      9    -114.0316      1.00000
     10    -107.2386      1.00000
     11    -106.9638      1.00000
     12    -106.6911      1.00000
     13    -106.4723      1.00000
     14    -106.4206      1.00000
     15    -106.2962      1.00000
     16    -106.2234      1.00000
     17    -106.2014      1.00000
     18    -106.0220      1.00000
     19    -105.9271      1.00000
     20    -105.5825      1.00000
     21    -104.9666      1.00000
     22    -104.8335      1.00000
     23    -104.7038      1.00000
     24     -95.1282      1.00000
     25     -95.1121      1.00000
     26     -95.1074      1.00000
     27     -95.0881      1.00000
     28     -95.0865      1.00000
     29     -95.0668      1.00000
     30     -94.4199      1.00000
     31     -94.4051      1.00000
     32     -94.3759      1.00000
     33     -93.1152      1.00000
     34     -93.0551      1.00000
     35     -93.0012      1.00000
     36     -93.0012      1.00000
     37     -92.9215      1.00000
     38     -92.8876      1.00000
     39     -92.2484      1.00000
     40     -92.1394      1.00000
     41     -92.1316      1.00000
     42     -90.8605      1.00000
     43     -90.8500      1.00000
     44     -90.8423      1.00000
     45     -90.4366      1.00000
     46     -90.4305      1.00000
     47     -90.4213      1.00000
     48     -69.9663      1.00000
     49     -69.9397      1.00000
     50     -69.8700      1.00000
     51     -66.9954      1.00000
     52     -66.9625      1.00000
     53     -66.9446      1.00000
     54     -66.7238      1.00000
     55     -66.6802      1.00000
     56     -66.6740      1.00000
     57     -66.4458      1.00000
     58     -66.4157      1.00000
     59     -66.3993      1.00000
     60     -66.2254      1.00000
     61     -66.2005      1.00000
     62     -66.1910      1.00000
     63     -66.1750      1.00000
     64     -66.1543      1.00000
     65     -66.1041      1.00000
     66     -66.0554      1.00000
     67     -66.0519      1.00000
     68     -65.9725      1.00000
     69     -65.9714      1.00000
     70     -65.9654      1.00000
     71     -65.9603      1.00000
     72     -65.9353      1.00000
     73     -65.9251      1.00000
     74     -65.8833      1.00000
     75     -65.7616      1.00000
     76     -65.7503      1.00000
     77     -65.7378      1.00000
     78     -65.6898      1.00000
     79     -65.6641      1.00000
     80     -65.6105      1.00000
     81     -65.3644      1.00000
     82     -65.3222      1.00000
     83     -65.2442      1.00000
     84     -64.7388      1.00000
     85     -64.7048      1.00000
     86     -64.6383      1.00000
     87     -64.5995      1.00000
     88     -64.5638      1.00000
     89     -64.5214      1.00000
     90     -64.4788      1.00000
     91     -64.4349      1.00000
     92     -64.3816      1.00000
     93     -26.0647      1.00000
     94     -26.0385      1.00000
     95     -25.6453      1.00000
     96     -25.1940      1.00000
     97     -25.0769      1.00000
     98     -24.9615      1.00000
     99     -24.9013      1.00000
    100     -24.8487      1.00000
    101     -24.7299      1.00000
    102     -24.5541      1.00000
    103     -24.1967      1.00000
    104     -24.1659      1.00000
    105     -23.8474      1.00000
    106     -23.8217      1.00000
    107     -23.8001      1.00000
    108     -23.6772      1.00000
    109     -23.5911      1.00000
    110     -23.4195      1.00000
    111     -23.4164      1.00000
    112     -23.2350      1.00000
    113     -23.2228      1.00000
    114     -23.1936      1.00000
    115     -23.0954      1.00000
    116     -23.0569      1.00000
    117     -22.9767      1.00000
    118     -22.9326      1.00000
    119     -22.8630      1.00000
    120     -22.8267      1.00000
    121     -22.7885      1.00000
    122     -22.5754      1.00000
    123     -22.5428      1.00000
    124     -22.4028      1.00000
    125     -22.3709      1.00000
    126     -22.2634      1.00000
    127     -22.2298      1.00000
    128     -22.2084      1.00000
    129     -22.1792      1.00000
    130     -22.1190      1.00000
    131     -22.0876      1.00000
    132     -22.0344      1.00000
    133     -21.9870      1.00000
    134     -21.9280      1.00000
    135     -21.9202      1.00000
    136     -21.8130      1.00000
    137     -21.7983      1.00000
    138     -21.7759      1.00000
    139     -21.7269      1.00000
    140     -21.5531      1.00000
    141     -21.5097      1.00000
    142     -21.4694      1.00000
    143     -21.4126      1.00000
    144     -21.3801      1.00000
    145     -21.2287      1.00000
    146     -21.2189      1.00000
    147     -21.0885      1.00000
    148     -20.9997      1.00000
    149     -20.9259      1.00000
    150     -20.8441      1.00000
    151     -20.7065      1.00000
    152     -20.6645      1.00000
    153     -20.5174      1.00000
    154     -20.3647      1.00000
    155     -20.2840      1.00000
    156     -19.9616      1.00000
    157     -19.8627      1.00000
    158     -19.6152      1.00000
    159     -19.2117      1.00000
    160     -19.0282      1.00000
    161     -18.9022      1.00000
    162     -18.7791      1.00000
    163     -18.6477      1.00000
    164     -18.5011      1.00000
    165     -14.6046      1.00000
    166     -14.5445      1.00000
    167     -13.7002      1.00000
    168     -13.4301      1.00000
    169     -13.3236      1.00000
    170     -12.7091      1.00000
    171     -12.5237      1.00000
    172     -12.4235      1.00000
    173     -12.3682      1.00000
    174     -12.1147      1.00000
    175     -11.7608      1.00000
    176     -11.7032      1.00000
    177     -11.5840      1.00000
    178     -11.3760      1.00000
    179     -11.2577      1.00000
    180     -11.1574      1.00000
    181     -11.0928      1.00000
    182     -10.9717      1.00000
    183     -10.7772      1.00000
    184     -10.7255      1.00000
    185     -10.5896      1.00000
    186     -10.4760      1.00000
    187     -10.3341      1.00000
    188     -10.2082      1.00000
    189     -10.0879      1.00000
    190     -10.0692      1.00000
    191      -9.9363      1.00000
    192      -9.8801      1.00000
    193      -9.8254      1.00000
    194      -9.7720      1.00000
    195      -9.7388      1.00000
    196      -9.6915      1.00000
    197      -9.5980      1.00000
    198      -9.4575      1.00000
    199      -9.3957      1.00000
    200      -9.3361      1.00000
    201      -9.2320      1.00000
    202      -9.1405      1.00000
    203      -9.0246      1.00000
    204      -8.9213      1.00000
    205      -8.9065      1.00000
    206      -8.8301      1.00000
    207      -8.8170      1.00000
    208      -8.7492      1.00000
    209      -8.7123      1.00000
    210      -8.6116      1.00000
    211      -8.5725      1.00000
    212      -8.4943      1.00000
    213      -8.4659      1.00000
    214      -8.4283      1.00000
    215      -8.3437      1.00000
    216      -8.2825      1.00000
    217      -8.2427      1.00000
    218      -8.1396      1.00000
    219      -8.0386      1.00000
    220      -8.0093      1.00000
    221      -7.9660      1.00000
    222      -7.9518      1.00000
    223      -7.8457      1.00000
    224      -7.7988      1.00000
    225      -7.6995      1.00000
    226      -7.6663      1.00000
    227      -7.6058      1.00000
    228      -7.5117      1.00000
    229      -7.4397      1.00000
    230      -7.4091      1.00000
    231      -7.3629      1.00000
    232      -7.3314      1.00000
    233      -7.3194      1.00000
    234      -7.2330      1.00000
    235      -7.1435      1.00000
    236      -7.1181      1.00000
    237      -7.0946      1.00000
    238      -6.9721      1.00000
    239      -6.9025      1.00000
    240      -6.8337      1.00000
    241      -6.7931      1.00000
    242      -6.7566      1.00000
    243      -6.7477      1.00000
    244      -6.7190      1.00000
    245      -6.6869      1.00000
    246      -6.6402      1.00000
    247      -6.5790      1.00000
    248      -6.5559      1.00000
    249      -6.5247      1.00000
    250      -6.4606      1.00000
    251      -6.4163      1.00000
    252      -6.3390      1.00000
    253      -6.2926      1.00000
    254      -6.2754      1.00000
    255      -6.2486      1.00000
    256      -6.2157      1.00000
    257      -6.1635      1.00000
    258      -6.1536      1.00000
    259      -6.1070      1.00000
    260      -6.0626      1.00000
    261      -6.0508      1.00000
    262      -6.0059      1.00000
    263      -5.9979      1.00000
    264      -5.9757      1.00000
    265      -5.9497      1.00000
    266      -5.9154      1.00000
    267      -5.8659      1.00000
    268      -5.8473      1.00000
    269      -5.8168      1.00000
    270      -5.7995      1.00000
    271      -5.7354      1.00000
    272      -5.6967      1.00000
    273      -5.6755      1.00000
    274      -5.6593      1.00000
    275      -5.6296      1.00000
    276      -5.5786      1.00000
    277      -5.5650      1.00000
    278      -5.5600      1.00000
    279      -5.5271      1.00000
    280      -5.5147      1.00000
    281      -5.4524      1.00000
    282      -5.4222      1.00000
    283      -5.4114      1.00000
    284      -5.3882      1.00000
    285      -5.3481      1.00000
    286      -5.3063      1.00000
    287      -5.2938      1.00000
    288      -5.2541      1.00000
    289      -5.2406      1.00000
    290      -5.2106      1.00000
    291      -5.2016      1.00000
    292      -5.1846      1.00000
    293      -5.1358      1.00000
    294      -5.1273      1.00000
    295      -5.0992      1.00000
    296      -5.0854      1.00000
    297      -5.0356      1.00000
    298      -5.0104      1.00000
    299      -4.9951      1.00000
    300      -4.9794      1.00000
    301      -4.9649      1.00000
    302      -4.9337      1.00000
    303      -4.9121      1.00000
    304      -4.8941      1.00000
    305      -4.8545      1.00000
    306      -4.8401      1.00000
    307      -4.8199      1.00000
    308      -4.7289      1.00000
    309      -4.7203      1.00000
    310      -4.6807      1.00000
    311      -4.6603      1.00000
    312      -4.6290      1.00000
    313      -4.5833      1.00000
    314      -4.5660      1.00000
    315      -4.5546      1.00000
    316      -4.5300      1.00000
    317      -4.5131      1.00000
    318      -4.4693      1.00000
    319      -4.4375      1.00000
    320      -4.4065      1.00000
    321      -4.3952      1.00000
    322      -4.3473      1.00000
    323      -4.3041      1.00000
    324      -4.2664      1.00000
    325      -4.2423      1.00000
    326      -4.2235      1.00000
    327      -4.2111      1.00000
    328      -4.1979      1.00000
    329      -4.1517      1.00000
    330      -4.1338      1.00000
    331      -4.0390      1.00000
    332      -4.0269      1.00000
    333      -3.9704      1.00000
    334      -3.9543      1.00000
    335      -3.9351      1.00000
    336      -3.8768      1.00000
    337      -3.8589      1.00000
    338      -3.8158      1.00000
    339      -3.7983      1.00000
    340      -3.7709      1.00000
    341      -3.7639      1.00000
    342      -3.7334      1.00000
    343      -3.7148      1.00000
    344      -3.6599      1.00000
    345      -3.6112      1.00000
    346      -3.5829      1.00000
    347      -3.5481      1.00000
    348      -3.5413      1.00000
    349      -3.5001      1.00000
    350      -3.4275      1.00000
    351      -3.3182      1.00000
    352      -3.2970      1.00000
    353      -3.2710      1.00000
    354      -3.2362      1.00000
    355      -3.1998      1.00000
    356      -3.1810      1.00000
    357      -3.1633      1.00000
    358      -3.1491      1.00000
    359      -3.0818      1.00000
    360      -3.0159      1.00000
    361      -2.9478      1.00000
    362      -2.9217      1.00000
    363      -2.8823      1.00000
    364      -2.8550      1.00000
    365      -2.7874      1.00000
    366      -2.7777      1.00000
    367      -2.7175      1.00000
    368      -2.6865      1.00000
    369      -2.5730      1.00000
    370      -2.5445      1.00000
    371      -2.4990      1.00000
    372      -2.3358      1.00000
    373      -2.2954      1.00000
    374      -2.1652      1.00000
    375      -1.7886      1.00000
    376      -1.6741      1.00000
    377      -1.6286      1.00000
    378      -1.4555      1.00000
    379      -1.3079      1.00000
    380      -1.1567      1.00000
    381      -0.5140      1.00000
    382      -0.4962      1.00000
    383      -0.4499      1.00000
    384      -0.3482      1.00000
    385      -0.1535      1.00000
    386       2.0380      0.00000
    387       3.4229      0.00000
    388       4.0750      0.00000
    389       4.4414      0.00000
    390       4.5521      0.00000
    391       4.6149      0.00000
    392       4.6652      0.00000
    393       4.8224      0.00000
    394       5.0621      0.00000
    395       5.1774      0.00000
    396       5.2419      0.00000
    397       5.2926      0.00000
    398       5.3961      0.00000
    399       5.4117      0.00000
    400       5.5231      0.00000
    401       5.5658      0.00000
    402       5.6378      0.00000
    403       5.6544      0.00000
    404       5.7000      0.00000
    405       5.7621      0.00000
    406       5.7826      0.00000
    407       5.8206      0.00000
    408       5.8446      0.00000
    409       5.9805      0.00000
    410       6.0003      0.00000
    411       6.0437      0.00000
    412       6.0688      0.00000
    413       6.0909      0.00000
    414       6.1863      0.00000
    415       6.2493      0.00000
    416       6.2948      0.00000
    417       6.3312      0.00000
    418       6.3610      0.00000
    419       6.4327      0.00000
    420       6.4456      0.00000
    421       6.4833      0.00000
    422       6.5724      0.00000
    423       6.5890      0.00000
    424       6.6074      0.00000
    425       6.6417      0.00000
    426       6.6574      0.00000
    427       6.7850      0.00000
    428       6.8284      0.00000
    429       6.8647      0.00000
    430       6.8784      0.00000
    431       6.9102      0.00000
    432       6.9528      0.00000
    433       7.0526      0.00000
    434       7.0631      0.00000
    435       7.1096      0.00000
    436       7.1310      0.00000
    437       7.1831      0.00000
    438       7.2096      0.00000
    439       7.2242      0.00000
    440       7.2617      0.00000
    441       7.3003      0.00000
    442       7.3167      0.00000
    443       7.3606      0.00000
    444       7.3934      0.00000
    445       7.4141      0.00000
    446       7.4305      0.00000
    447       7.4785      0.00000
    448       7.4996      0.00000
    449       7.5181      0.00000
    450       7.5358      0.00000
    451       7.5585      0.00000
    452       7.6195      0.00000
    453       7.6448      0.00000
    454       7.6631      0.00000
    455       7.6724      0.00000
    456       7.7084      0.00000
    457       7.7139      0.00000
    458       7.7580      0.00000
    459       7.7676      0.00000
    460       7.8248      0.00000
    461       7.8435      0.00000
    462       7.9028      0.00000
    463       7.9054      0.00000
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    465       7.9643      0.00000
    466       7.9774      0.00000
    467       8.0200      0.00000
    468       8.0419      0.00000
    469       8.0594      0.00000
    470       8.1013      0.00000
    471       8.1246      0.00000
    472       8.1369      0.00000
    473       8.1716      0.00000
    474       8.1922      0.00000
    475       8.2317      0.00000
    476       8.2558      0.00000
    477       8.2821      0.00000
    478       8.3211      0.00000
    479       8.3546      0.00000
    480       8.3647      0.00000
    481       8.4129      0.00000
    482       8.4330      0.00000
    483       8.4579      0.00000
    484       8.4853      0.00000
    485       8.5223      0.00000
    486       8.5336      0.00000
    487       8.5812      0.00000
    488       8.6118      0.00000
    489       8.6163      0.00000
    490       8.6660      0.00000
    491       8.7005      0.00000
    492       8.7472      0.00000
    493       8.7856      0.00000
    494       8.8236      0.00000
    495       8.8611      0.00000
    496       8.8828      0.00000
    497       8.9116      0.00000
    498       8.9499      0.00000
    499       8.9588      0.00000
    500       9.0159      0.00000
    501       9.0394      0.00000
    502       9.0822      0.00000
    503       9.1583      0.00000
    504       9.1723      0.00000
    505       9.1834      0.00000
    506       9.2015      0.00000
    507       9.2177      0.00000
    508       9.2588      0.00000
    509       9.2719      0.00000
    510       9.3119      0.00000
    511       9.4141      0.00000
    512       9.4342      0.00000
    513       9.4693      0.00000
    514       9.4971      0.00000
    515       9.5209      0.00000
    516       9.5680      0.00000
    517       9.5854      0.00000
    518       9.6051      0.00000
    519       9.6501      0.00000
    520       9.7327      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.952  16.072 -16.311  -0.019   0.003   0.030  -0.016   0.004
 16.072   3.727  -6.572   0.000  -0.007   0.001  -0.001  -0.008
-16.311  -6.572  15.436  -0.001   0.005   0.001  -0.000  -0.005
 -0.019   0.000  -0.001 -73.314   0.003  -0.032 -63.920   0.004
  0.003  -0.007   0.005   0.003 -73.270  -0.022   0.004 -63.880
  0.030   0.001   0.001  -0.032  -0.022 -73.298  -0.029  -0.022
 -0.016  -0.001  -0.000 -63.920   0.004  -0.029 -55.784   0.004
  0.004  -0.008  -0.005   0.004 -63.880  -0.022   0.004 -55.748
  0.026   0.003   0.005  -0.029  -0.022 -63.903  -0.027  -0.021
 -0.001   0.007  -0.010   8.560  -0.009   0.000   4.997  -0.012
  0.035   0.017  -0.059  -0.009   8.559   0.014  -0.012   4.993
 -0.009  -0.017   0.040   0.000   0.014   8.545   0.008   0.021
 -0.038  -0.003  -0.017   0.017   0.000  -0.017   0.016   0.002
  0.006   0.005   0.008   0.015  -0.012   0.000   0.011  -0.012
  0.022  -0.001  -0.006   0.008   0.016  -0.010   0.007   0.014
 -0.029  -0.009  -0.014   0.000   0.015   0.016   0.002   0.015
  0.011   0.005   0.005   0.009   0.001   0.016   0.007  -0.000
  0.007  -0.004   0.065  -0.004   0.008  -0.004  -0.002   0.006
  0.014   0.000  -0.045  -0.019   0.005   0.008  -0.019   0.005
 -0.021   0.000   0.011  -0.004  -0.013   0.004  -0.003  -0.016
 -0.012  -0.001   0.085   0.008  -0.003  -0.029   0.006  -0.001
  0.008  -0.000  -0.039  -0.016  -0.005  -0.005  -0.012  -0.004
  0.015   0.026  -0.017  -0.013  -0.013   0.022  -0.015  -0.014
 -0.025  -0.017   0.009   0.025   0.003  -0.013   0.025   0.004
  0.014   0.002   0.003  -0.002   0.016   0.007  -0.002   0.016
  0.039   0.033  -0.024  -0.013  -0.011   0.038  -0.014  -0.013
 -0.020  -0.015   0.010   0.016   0.006  -0.010   0.016   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.007   0.001  -0.022  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.001   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.002   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.003   0.005  -0.010  -0.002   0.003
 -0.000  -0.000   0.001   0.009  -0.001   0.006   0.006  -0.000
  0.013   0.013   0.002  -0.004   0.005   0.017  -0.006   0.004
 -0.007  -0.010  -0.004   0.011   0.011   0.004   0.014   0.013
 -0.001  -0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.008
 -0.004  -0.007  -0.003   0.000  -0.020  -0.009   0.002  -0.016
  0.003   0.000  -0.006  -0.008   0.020  -0.007  -0.007   0.022
  0.002   0.005   0.005   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.917  16.057 -16.329  -0.028  -0.006   0.044  -0.025  -0.007
 16.057   3.749  -6.501   0.005  -0.003  -0.006   0.005  -0.002
-16.329  -6.501  15.832  -0.021  -0.029   0.039  -0.011  -0.016
 -0.028   0.005  -0.021 -73.292  -0.006  -0.011 -63.907  -0.001
 -0.006  -0.003  -0.029  -0.006 -73.250   0.003  -0.001 -63.869
  0.044  -0.006   0.039  -0.011   0.003 -73.293  -0.015  -0.005
 -0.025   0.005  -0.011 -63.907  -0.001  -0.015 -55.773   0.002
 -0.007  -0.002  -0.016  -0.001 -63.869  -0.005   0.002 -55.740
  0.040  -0.006   0.021  -0.015  -0.005 -63.901  -0.018  -0.010
 -0.026  -0.002   0.026   8.542  -0.041   0.053   4.990  -0.045
 -0.001   0.006   0.034  -0.041   8.542   0.072  -0.045   4.986
  0.034  -0.003  -0.044   0.053   0.072   8.481   0.060   0.080
 -0.016  -0.029   0.032   0.021   0.009  -0.031   0.017   0.009
 -0.004   0.021  -0.022   0.012  -0.018   0.009   0.013  -0.014
  0.026  -0.008   0.008   0.009   0.021  -0.011   0.008   0.021
 -0.003  -0.038   0.039   0.009   0.022   0.003   0.009   0.017
  0.002   0.016  -0.016   0.004  -0.005   0.020   0.001  -0.004
 -0.036   0.013   0.074  -0.017  -0.005   0.019  -0.017  -0.003
  0.037  -0.010  -0.052  -0.010   0.017  -0.005  -0.008   0.015
 -0.031   0.005   0.017  -0.008  -0.014   0.009  -0.008  -0.011
 -0.059   0.018   0.094  -0.005  -0.020  -0.005  -0.003  -0.018
  0.025  -0.007  -0.043  -0.012   0.003  -0.017  -0.011   0.002
  0.082   0.042  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.065  -0.028   0.013  -0.016  -0.025   0.003  -0.015  -0.024
  0.032   0.005  -0.001   0.012  -0.016  -0.018   0.011  -0.016
  0.114   0.053  -0.025   0.003   0.039  -0.021   0.002   0.037
 -0.049  -0.023   0.012   0.026  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.011   0.014   0.006  -0.026   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.017
  0.000  -0.000  -0.002   0.003   0.012   0.002   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.023   0.001   0.002  -0.016
 -0.002  -0.001   0.000  -0.005   0.012  -0.023  -0.003   0.009
 -0.000  -0.000   0.000   0.018  -0.000   0.008   0.013   0.000
  0.015   0.006   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.038   0.042   0.046
 -0.001  -0.002  -0.000  -0.014  -0.012  -0.001  -0.012  -0.017
 -0.005   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001  -0.001   0.029  -0.017  -0.002   0.037
  0.004  -0.001   0.002  -0.003  -0.021   0.034   0.001  -0.024
  0.001   0.001   0.000  -0.025  -0.001  -0.008  -0.030  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.003   1.109  -0.000   0.033  -0.168   0.043  -0.035   0.180  -0.046  -0.000  -0.006   0.003   0.174  -0.114   0.012   0.219
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.033   0.001   2.303   0.229  -0.327  -0.341  -0.245   0.350   0.010   0.006  -0.009   0.049  -0.049   0.017   0.057
  0.000  -0.168   0.002   0.229   2.466  -0.453  -0.245  -0.514   0.485   0.006   0.015  -0.012   0.038  -0.009  -0.013   0.036
  0.001   0.043  -0.003  -0.327  -0.453   2.725   0.350   0.485  -0.793  -0.009  -0.012   0.022  -0.108   0.058  -0.042  -0.099
  0.001  -0.035  -0.001  -0.341  -0.245   0.350   0.386   0.262  -0.374  -0.010  -0.007   0.010  -0.054   0.053  -0.018  -0.063
 -0.000   0.180  -0.002  -0.245  -0.514   0.485   0.262   0.569  -0.519  -0.007  -0.015   0.014  -0.042   0.010   0.014  -0.039
 -0.001  -0.046   0.002   0.350   0.485  -0.793  -0.374  -0.519   0.869   0.010   0.014  -0.022   0.118  -0.063   0.045   0.108
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.012  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.012   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.174  -0.000   0.049   0.038  -0.108  -0.054  -0.042   0.118   0.001   0.002  -0.004   1.966   0.021  -0.002  -0.037
 -0.000  -0.114   0.000  -0.049  -0.009   0.058   0.053   0.010  -0.063  -0.001  -0.000   0.002   0.021   1.988   0.003   0.025
 -0.000   0.012   0.000   0.017  -0.013  -0.042  -0.018   0.014   0.045   0.000   0.001  -0.001  -0.002   0.003   2.000  -0.006
  0.001   0.219  -0.001   0.057   0.036  -0.099  -0.063  -0.039   0.108   0.002   0.001  -0.002  -0.037   0.025  -0.006   1.951
 -0.000  -0.097   0.000  -0.091  -0.018   0.034   0.099   0.020  -0.037  -0.003  -0.001   0.001   0.015  -0.008   0.002   0.026
  0.000  -0.021  -0.000  -0.024  -0.021   0.039   0.027   0.023  -0.042  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.020   0.025   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.007  -0.000   0.014   0.008   0.000  -0.015  -0.000  -0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.029  -0.000  -0.022  -0.031   0.044   0.024   0.034  -0.048  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.012  -0.024  -0.012  -0.012   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  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   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.024   0.011   0.013  -0.021  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.001  -0.000  -0.000  -0.007   0.000  -0.000   0.005  -0.001   0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.000   0.013  -0.001  -0.001  -0.008   0.001   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.020   0.007   0.011  -0.016  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
  0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.000   0.002  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.613  -0.001  -0.168  -0.389   0.383   0.184   0.424  -0.418  -0.005  -0.012   0.012  -0.104   0.068  -0.026  -0.118
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.168   0.000   0.060   0.097  -0.106  -0.066  -0.107   0.119   0.002   0.003  -0.003   0.069  -0.064   0.019   0.025
 -0.000  -0.389   0.001   0.097   0.232  -0.219  -0.107  -0.252   0.241   0.003   0.007  -0.007   0.040  -0.044  -0.044   0.084
  0.001   0.383  -0.001  -0.106  -0.219   0.244   0.119   0.241  -0.268  -0.003  -0.007   0.007  -0.072   0.031  -0.043  -0.102
  0.000   0.184  -0.000  -0.066  -0.107   0.119   0.073   0.119  -0.133  -0.002  -0.003   0.004  -0.075   0.070  -0.021  -0.027
  0.000   0.424  -0.001  -0.107  -0.252   0.241   0.119   0.275  -0.266  -0.003  -0.008   0.008  -0.043   0.048   0.048  -0.091
 -0.001  -0.418   0.001   0.119   0.241  -0.268  -0.133  -0.266   0.295   0.004   0.008  -0.009   0.078  -0.034   0.047   0.111
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.104   0.001   0.069   0.040  -0.072  -0.075  -0.043   0.078   0.003   0.001  -0.003   0.010  -0.008   0.001   0.017
  0.000   0.068  -0.000  -0.064  -0.044   0.031   0.070   0.048  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.002  -0.012
 -0.000  -0.026   0.000   0.019  -0.044  -0.043  -0.021   0.048   0.047   0.001  -0.002  -0.002   0.001  -0.002  -0.007   0.003
 -0.000  -0.118   0.001   0.025   0.084  -0.102  -0.027  -0.091   0.111   0.001   0.003  -0.004   0.017  -0.012   0.003   0.014
  0.000   0.048  -0.000   0.004  -0.017   0.067  -0.005   0.019  -0.073   0.000  -0.001   0.003  -0.007   0.005   0.000  -0.006
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001  -0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001  -0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.005   0.005
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
  0.000  -0.000  -0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -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   0.001  -0.001   0.000   0.001
  0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.001   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2645: real time      0.2654
    STRESS:  cpu time      2.6892: real time      2.6961
    FORCOR:  cpu time      0.4230: real time      0.4242
    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   992.60519   992.60519   992.60519
  Ewald    3020.18194  -557.53584 -5392.97677  -402.53605   283.95529 -2227.68152
  Hartree 25685.24536 22649.34805 18330.02527  -405.89111   247.34508 -2096.95796
  E(xc)   -4580.24800 -4580.33354 -4579.06547    -0.03476     0.20926    -0.29929
  Local  -44085.53155-37480.75914-28324.36911   805.96556  -529.73273  4321.85863
  n-local   442.92192   429.06628   416.66959     0.88586    -2.24018     3.55627
  augment  3756.21142  3757.25826  3759.62168     0.81831    -0.49496     0.48321
  Kinetic 14769.75645 14790.75169 14799.04068     0.52245     1.38488    -0.87285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.14272     0.40095     1.55107    -0.26974     0.42663     0.08650
  in kB       0.79391     0.27856     1.07762    -0.18740     0.29641     0.06009
  external pressure =        0.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2306.09
      direct lattice vectors                 reciprocal lattice vectors
    13.845035672  0.149982982  0.067147416     0.071776023  0.041731296 -0.000008750
    -6.790037514 11.678545241 -0.121213545    -0.000925262  0.085096451  0.000703848
     0.069452696 -0.116483770 14.174383056    -0.000347933  0.000530019  0.070555868

  length of vectors
    13.846010849 13.509541854 14.175031822     0.083025892  0.085104392  0.070558717


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.258E+03 -.229E+03 -.515E+02   -.261E+03 0.229E+03 0.596E+02   0.327E+01 0.459E-01 -.788E+01
   0.203E+03 -.687E+02 0.317E+03   -.202E+03 0.728E+02 -.311E+03   -.143E+01 -.411E+01 -.652E+01
   -.649E+02 -.278E+03 -.203E+03   0.675E+02 0.287E+03 0.210E+03   -.263E+01 -.867E+01 -.705E+01
   -.153E+03 -.195E+03 0.146E+03   0.152E+03 0.198E+03 -.145E+03   0.384E+00 -.203E+01 -.105E+01
   0.301E+03 0.185E+03 -.286E+03   -.300E+03 -.187E+03 0.284E+03   -.852E+00 0.236E+01 0.128E+01
   -.322E+02 -.293E+03 -.228E+03   0.299E+02 0.292E+03 0.228E+03   0.221E+01 0.143E+00 -.268E+00
   0.355E+03 0.610E+02 -.202E+03   -.346E+03 -.706E+02 0.199E+03   -.963E+01 0.950E+01 0.288E+01
   -.139E+03 0.564E+03 0.381E+03   0.128E+03 -.563E+03 -.372E+03   0.105E+02 -.127E+01 -.866E+01
   -.290E+02 0.344E+03 0.281E+03   0.298E+02 -.344E+03 -.279E+03   -.763E+00 -.404E+00 -.178E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.394E-01 0.742E+01 0.168E+01
   0.253E+02 0.286E+03 0.295E+03   -.159E+02 -.290E+03 -.290E+03   -.935E+01 0.373E+01 -.479E+01
   -.261E+03 0.230E+02 -.281E+03   0.260E+03 -.268E+02 0.274E+03   0.519E+00 0.386E+01 0.686E+01
   0.102E+02 -.272E+03 -.151E+03   -.144E+02 0.268E+03 0.154E+03   0.411E+01 0.409E+01 -.319E+01
   -.744E+02 0.225E+03 0.187E+03   0.696E+02 -.224E+03 -.186E+03   0.476E+01 -.116E+01 -.176E+00
   -.489E+03 -.267E+03 0.229E+03   0.490E+03 0.265E+03 -.233E+03   -.779E+00 0.244E+01 0.348E+01
   0.147E+03 0.459E+03 0.299E+03   -.145E+03 -.464E+03 -.300E+03   -.216E+01 0.462E+01 0.828E+00
   -.240E+03 0.908E+02 -.150E+03   0.238E+03 -.917E+02 0.154E+03   0.187E+01 0.885E+00 -.451E+01
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 -----------------------------------------------------------------------------------------------
   -.187E+02 -.161E+02 0.251E+02   -.128E-11 0.398E-12 -.471E-12   0.188E+02 0.165E+02 -.249E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02120      3.90469      4.14196         0.057124     -0.062826      0.194818
     -1.27655      2.56305     12.49180        -0.004391      0.019313     -0.077779
     12.26389      2.86631      1.46503        -0.012094      0.005740     -0.025322
      3.13526      7.72001      7.84867        -0.020304      0.000704      0.000553
      4.06277      3.90098      6.25234        -0.026336      0.004737     -0.029758
     -1.22291     10.37915     10.95426         0.005460     -0.024504     -0.008777
      5.19711      9.19053      1.40042         0.057821     -0.089476      0.013138
      8.35861      1.45962      3.06666        -0.010650     -0.000932      0.016109
      8.67243      8.89668     12.78863        -0.018586      0.017645      0.012101
     -3.69784     11.37720     12.80351        -0.021498     -0.011972     -0.018220
      5.60164      8.83329     12.55624         0.004600     -0.016599      0.019235
      8.36835      9.21839      1.50534        -0.006690      0.025350     -0.015366
      1.51573      2.74339      1.63733        -0.000217      0.011335      0.011698
     -1.36448      5.14133      7.68694         0.002114     -0.013427     -0.002798
      9.87877      4.18695      3.21676        -0.056073      0.063153      0.013106
      5.36767      1.31844      3.07947        -0.021707     -0.007946     -0.017306
      1.74963      5.07380     10.99637        -0.007552     -0.005101      0.014118
      8.64074      1.18707      6.13982         0.009437      0.006025     -0.006671
     -1.37280     10.49894      7.89145        -0.007857     -0.014775      0.004523
      5.36024      6.78659      3.26299        -0.015128     -0.013125     -0.008874
      1.78751     10.48774     10.93832        -0.010279     -0.008110      0.003265
     -2.71269      7.76088     10.84455         0.002235     -0.014797      0.009248
      8.57430      6.49342      6.44122         0.007730      0.013117     -0.005281
     -1.33135      5.06123     10.91340        -0.044433     -0.060477      0.019609
      5.57122      1.33778      6.31116        -0.026669     -0.028614      0.123883
      5.51516      6.61238      6.46769        -0.050745     -0.072936      0.027626
     -2.91531      7.73751      7.70671         0.007153      0.017393     -0.006140
      3.79999      4.02228      3.15346        -0.020012      0.052815      0.007408
      3.21454      7.76527     11.01008         0.031787     -0.040853      0.028263
     10.19214      3.93123      6.34347         0.011756     -0.030593      0.010183
      3.00770      0.05972      1.79767        -0.081877     -0.009302      0.049984
      1.73348      5.05758      7.74438         0.036945     -0.036635     -0.027724
      1.74621     10.33664      7.71912        -0.006063      0.047244     -0.064067
      1.80190      2.49737     12.61403        -0.011044     -0.049363     -0.029016
      8.39156      6.75078      3.22952        -0.100650      0.073548     -0.011197
     11.02129      0.02740     12.47682         0.170396      0.008241      0.041286
     10.73000      0.29660      1.31224         0.038349      0.012329      0.016197
     11.96440      1.18777      1.45393        -0.018104     -0.035683     -0.000330
     -1.30858      8.75596     10.78830         0.025617      0.008630     -0.001314
      0.08750      5.25659     11.44601         0.001988      0.005534      0.013734
     -1.89540      6.69996      7.16110        -0.004848      0.013522     -0.016750
      2.28345      6.44769      7.27295        -0.000366      0.010052     -0.007282
      7.01562      1.52292      6.74147        -0.050385     -0.014552      0.022047
      5.20125     10.58120     12.24761        -0.052589      0.062232     -0.011778
      6.69440      9.68781      1.56373        -0.031111      0.068605      0.000868
     -5.07610     10.36896     12.86589        -0.000558     -0.005879      0.018764
      8.51535      3.08175      3.13181        -0.033233      0.014959     -0.014752
      4.87503      5.21643      6.75307         0.030980      0.080536      0.007819
      4.70480      2.91448      2.65244         0.027141      0.005725     -0.008988
      2.35843      8.90855     11.49127        -0.008386      0.025776      0.020689
      0.29383     10.10455      7.37848         0.034049     -0.004490     -0.019098
      9.21012      4.94724      6.94815         0.003907      0.019476      0.023565
      0.28585      2.28131     12.19626         0.039000     -0.013131     -0.036845
      2.06274      1.21067      2.20026         0.025259     -0.051716     -0.000610
      6.97130      6.39474      2.73483         0.075999     -0.035232      0.013157
     11.09647      3.56061      2.22838         0.034198     -0.046129     -0.056911
     -2.32522     10.91445     11.95835         0.008092     -0.015138      0.003797
     -1.83442      3.66722     11.44360         0.001467      0.025853     -0.002728
     11.53574      4.01724      7.07631         0.015497     -0.018833     -0.011786
      4.67257      7.58661      7.35489         0.016574      0.003432     -0.002575
      4.92763      0.12493      6.93129         0.000986      0.056780     -0.028385
      4.67140      7.94875     11.31585        -0.015950     -0.026100     -0.005242
      4.71115      8.17865      2.53987         0.014843      0.063523      0.002151
      4.22577      0.08593      2.72556         0.024129     -0.006968     -0.000362
     -4.23130      7.60841      6.92807         0.007966      0.023237      0.007957
      2.32649      3.65626     11.77172         0.017154     -0.021803      0.006940
      2.41920      3.94873      2.54336         0.022762      0.012528     -0.024945
      3.02800     11.63925     11.46892        -0.076777      0.003287     -0.057010
      8.74317      8.17234      2.88795        -0.042940     -0.040759      0.008440
      2.37646     11.48634      6.96685        -0.016177     -0.056323      0.020417
      2.63699      3.99348      7.08243        -0.023672      0.012218      0.016854
     -4.07286      8.20964     11.70027         0.003283      0.002992     -0.003366
      9.51037      0.89728      1.96545         0.008472      0.046339     -0.020677
     -0.14262      2.93054      1.98206         0.015578      0.012166      0.030920
      0.24841     10.81422     11.48720         0.003516     -0.009745      0.027138
     -2.26040      6.11477     11.41231        -0.004131      0.009391      0.016642
      0.33777      4.91008      7.21671        -0.010802      0.001184     -0.008694
      2.52078      9.04981      7.20644        -0.000982      0.004798     -0.016172
      4.76790      2.59164      6.85240         0.009676     -0.041532      0.012248
      7.20599      8.51457     12.22284         0.010891      0.008336     -0.018722
      4.20841     10.58274      1.68531        -0.063492      0.091233      0.016606
      2.53880      1.25812     12.24683        -0.012198      0.037278     -0.028928
      9.38097      5.75074      2.64273         0.040210     -0.026147     -0.026024
      6.90523      6.64889      7.02512         0.026372     -0.000449      0.017267
      6.94358      1.07310      2.46126         0.017341      0.015334     -0.024204
     -2.35667      9.12855      7.46112        -0.018066     -0.048854      0.004541
      2.69136      6.43007     11.50460         0.018518      0.038140      0.008828
      4.36433      5.39699      2.92600         0.004234     -0.033000      0.003460
     11.74377      1.35830     12.18545        -0.044670     -0.084117     -0.013111
     -4.49437     10.43179      1.88010         0.046131      0.042661     -0.025738
      9.66205      2.52237      6.54945         0.026583      0.045407      0.033176
     -1.57592      2.98970     13.98366         0.006957      0.007399      0.084967
     -1.41780     11.03952      9.47983         0.013546      0.006213      0.037918
     -1.29654      4.93320      9.40314         0.002654     -0.000636     -0.012144
      3.06962      7.69886      9.43638        -0.003078     -0.002263     -0.011926
      5.41025      1.34182      4.82169        -0.013562     -0.035604     -0.067092
      4.87782      8.59159     14.10049         0.000087      0.037036      0.013733
      3.49385      0.29514      0.37814         0.019307      0.031198     -0.026605
     10.43240      4.25455      4.87384         0.008399     -0.027398      0.016352
      5.32987      7.00618      5.03669        -0.000079      0.004231     -0.016154
     -3.18121      7.42718      9.16308        -0.000176     -0.007847     -0.017037
      1.86458      4.94550      9.24095         0.006496      0.001478     -0.019028
      3.58688      3.84284      4.72040        -0.013729      0.008575     -0.026560
     10.41759      0.14583     13.95006        -0.007610      0.007291     -0.011091
      8.80746      8.38009      0.09042        -0.005557     -0.039426     -0.026796
      8.70673      0.79522      4.47391         0.014910      0.025344     -0.033999
      2.02675     10.44226      9.19789        -0.002446      0.005518      0.014710
      1.83437      2.86948     14.08445        -0.017259     -0.018743     -0.015079
      8.39620      6.59228      4.75073         0.000118     -0.003273     -0.030921
 -----------------------------------------------------------------------------------
    total drift:                                0.135587      0.356701      0.269591


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77854524 eV

  energy  without entropy=    -1005.77854524  energy(sigma->0) =    -1005.77854524
 
 d Force = 0.1607726E-02[ 0.140E-02, 0.182E-02]  d Energy = 0.7510182E-03 0.857E-03
 d Force =-0.2969726E+01[-0.296E+01,-0.298E+01]  d Ewald  =-0.2751709E+01-0.218E+00


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


    POTLOK:  cpu time      2.2401: real time      2.2484


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


 stress matrix after NEB project (eV)
      1.14272     -0.27132      0.08650
     -0.26974      0.40095      0.42577
      0.08551      0.42663      1.55107
  FORCES: max atom, RMS     0.212519    0.057251
  FORCE total and by dimension    0.597721    0.194818
  Stress total and by dimension    2.096863    1.551067


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46723.86 KBytes
  max/ min on nodes  :       1765.35       1017.98

    ORTHCH:  cpu time      0.1790: real time      0.1794
    POTLOK:  cpu time      2.3195: real time      2.3254
    EDDIAG:  cpu time      0.5063: real time      0.5077
     LOOP+:  cpu time     76.7933: real time     77.0022


--------------------------------------- Ionic step       10  -------------------------------------------




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


    TRIAL :  cpu time      2.8766: real time      2.8841
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8841: real time      2.8916

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.2424060E-01  (-0.7818987E+00)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2251710 magnetization       0.0180923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66673.95232607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90120617
  PAW double counting   =     84696.45693650   -92130.68348674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.97711060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.75430150 eV

  energy without entropy =    -1005.75430150  energy(sigma->0) =    -1005.75430150


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




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


    TRIAL :  cpu time      2.9685: real time      2.9764
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9700: real time      2.9780

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.1813270E-01  (-0.1813270E-01)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2251710 magnetization       0.0180923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66673.95232607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90120617
  PAW double counting   =     84696.45693650   -92130.68348674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.99524330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77243420 eV

  energy without entropy =    -1005.77243420  energy(sigma->0) =    -1005.77243420


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




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


    TRIAL :  cpu time      3.4266: real time      3.4354
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4277: real time      3.4368

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1011736E-02  (-0.1011735E-02)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2251710 magnetization       0.0180923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66673.95232607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90120617
  PAW double counting   =     84696.45693650   -92130.68348674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.99625503
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77344593 eV

  energy without entropy =    -1005.77344593  energy(sigma->0) =    -1005.77344593


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




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9216: real time      2.9293
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9224: real time      2.9306

 eigenvalue-minimisations  :  3250
 total energy-change (2. order) :-0.1381092E-03  (-0.1381103E-03)
 number of electron     770.9999938 magnetization       1.0000000
 augmentation part      164.2251710 magnetization       0.0180923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66673.95232607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90120617
  PAW double counting   =     84696.45693650   -92130.68348674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.99639314
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77358404 eV

  energy without entropy =    -1005.77358404  energy(sigma->0) =    -1005.77358404


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




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    TRIAL :  cpu time      2.1675: real time      2.1731
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1374: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      2.3062: real time      2.3123

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.5359558E-05  (-0.5358387E-05)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2184558 magnetization       0.0187407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66673.95232607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90120617
  PAW double counting   =     84696.45693650   -92130.68348674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.99639850
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77358940 eV

  energy without entropy =    -1005.77358940  energy(sigma->0) =    -1005.77358940


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4545
    SETDIJ:  cpu time      1.7802: real time      1.7848
    TRIAL :  cpu time      1.9605: real time      1.9713
    CORREC:  cpu time      3.1487: real time      3.1570
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4834: real time      7.5092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3833895E-02  (-0.2266782E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2220586 magnetization       0.0187992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66667.13838072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.49820804
  PAW double counting   =     84705.41866700   -92139.74382030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.31257657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77742330 eV

  energy without entropy =    -1005.77742330  energy(sigma->0) =    -1005.77742330


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      1.8415: real time      1.8462
    TRIAL :  cpu time      1.8141: real time      1.8191
    CORREC:  cpu time      3.1409: real time      3.1492
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3887: real time      7.4083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219825E-03  (-0.8621751E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2251347 magnetization       0.0188152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66667.91677000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53254458
  PAW double counting   =     84705.87551640   -92140.52211232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.24730318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77764528 eV

  energy without entropy =    -1005.77764528  energy(sigma->0) =    -1005.77764528


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.7957: real time      1.8003
    TRIAL :  cpu time      1.8924: real time      1.8976
    CORREC:  cpu time      3.1744: real time      3.1829
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4603: real time      7.4806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6833491E-03  (-0.2879756E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2293543 magnetization       0.0187251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.50098170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71596952
  PAW double counting   =     84699.80915382   -92134.03293052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.27001900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77832863 eV

  energy without entropy =    -1005.77832863  energy(sigma->0) =    -1005.77832863


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.7987: real time      1.8033
    TRIAL :  cpu time      1.8718: real time      1.8772
    CORREC:  cpu time      3.1724: real time      3.1809
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      7.4399: real time      7.4602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3234650E-03  (-0.1880701E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2329636 magnetization       0.0185862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.91697699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81023489
  PAW double counting   =     84697.16602739   -92131.35259297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.98582365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77865210 eV

  energy without entropy =    -1005.77865210  energy(sigma->0) =    -1005.77865210


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.9645: real time      1.9721
    CORREC:  cpu time      3.1586: real time      3.1671
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5683: real time      7.5913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963558E-03  (-0.8825764E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2345694 magnetization       0.0184736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66672.40226676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84117471
  PAW double counting   =     84696.39735036   -92130.66758333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.44800267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77884845 eV

  energy without entropy =    -1005.77884845  energy(sigma->0) =    -1005.77884845


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4547
    SETDIJ:  cpu time      1.7961: real time      1.8008
    TRIAL :  cpu time      1.8175: real time      1.8226
    CORREC:  cpu time      3.1421: real time      3.1505
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3492: real time      7.3687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7897323E-04  (-0.1477226E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2366285 magnetization       0.0183419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66672.25641983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.83385306
  PAW double counting   =     84696.43225282   -92130.73095941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.55813331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77892742 eV

  energy without entropy =    -1005.77892742  energy(sigma->0) =    -1005.77892742


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4535
    SETDIJ:  cpu time      1.8005: real time      1.8051
    TRIAL :  cpu time      1.8774: real time      1.8823
    CORREC:  cpu time      3.1212: real time      3.1297
    CHARGE:  cpu time      0.1383: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.3907: real time      7.4108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266233E-03  (-0.1145254E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2364159 magnetization       0.0183391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.75193751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.80070094
  PAW double counting   =     84697.47550869   -92131.88317222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92063319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77905405 eV

  energy without entropy =    -1005.77905405  energy(sigma->0) =    -1005.77905405


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.8118: real time      1.8164
    TRIAL :  cpu time      1.8851: real time      1.8903
    CORREC:  cpu time      3.1568: real time      3.1652
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4514: real time      7.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7276115E-04  (-0.4211466E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2332062 magnetization       0.0183944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.45422997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77702211
  PAW double counting   =     84698.65134065   -92133.13836999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.11536885
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77912681 eV

  energy without entropy =    -1005.77912681  energy(sigma->0) =    -1005.77912681


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




--------------------------------------- Iteration     10(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4562
    SETDIJ:  cpu time      1.7951: real time      1.7995
    TRIAL :  cpu time      1.9253: real time      1.9306
    CORREC:  cpu time      3.1338: real time      3.1421
    CHARGE:  cpu time      0.1404: real time      0.1410
    --------------------------------------------
      LOOP:  cpu time      7.4505: real time      7.4706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861603E-04  (-0.3368803E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2297179 magnetization       0.0184209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.24267742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76217136
  PAW double counting   =     84699.31811499   -92133.73029062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.38694298
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77914542 eV

  energy without entropy =    -1005.77914542  energy(sigma->0) =    -1005.77914542


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




--------------------------------------- Iteration     10(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8053: real time      1.8100
    TRIAL :  cpu time      1.8058: real time      1.8107
    CORREC:  cpu time      3.1444: real time      3.1527
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.3509: real time      7.3704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3103170E-04  (-0.3622493E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2253876 magnetization       0.0184736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.13935574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75606930
  PAW double counting   =     84699.54602269   -92133.85037932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.59201262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77917646 eV

  energy without entropy =    -1005.77917646  energy(sigma->0) =    -1005.77917646


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




--------------------------------------- Iteration     10(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.7877: real time      1.7923
    TRIAL :  cpu time      2.0047: real time      2.0101
    CORREC:  cpu time      2.6305: real time      2.6374
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.0271: real time      7.0455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3514040E-04  ( 0.3529975E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2253399 magnetization       0.0184551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66671.06257610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74893084
  PAW double counting   =     84700.05069384   -92134.27481775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.74192166
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77921160 eV

  energy without entropy =    -1005.77921160  energy(sigma->0) =    -1005.77921160


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




--------------------------------------- Iteration     10(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4522
    SETDIJ:  cpu time      1.7739: real time      1.7783
    TRIAL :  cpu time      1.8674: real time      1.8725
    CORREC:  cpu time      2.7475: real time      2.7545
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      6.9793: real time      6.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2896364E-04  ( 0.2293010E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2257757 magnetization       0.0184679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.92195031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74131597
  PAW double counting   =     84700.06437382   -92134.29160943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.87184985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77924056 eV

  energy without entropy =    -1005.77924056  energy(sigma->0) =    -1005.77924056


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




--------------------------------------- Iteration     10(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4548
    SETDIJ:  cpu time      1.7918: real time      1.7962
    TRIAL :  cpu time      1.8507: real time      1.8559
    CORREC:  cpu time      3.2114: real time      3.2198
    CHARGE:  cpu time      0.1382: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4465: real time      7.4668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4297696E-04  (-0.1697021E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2243236 magnetization       0.0185093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.83952198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73444708
  PAW double counting   =     84700.27208680   -92134.57171861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.87505606
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77928354 eV

  energy without entropy =    -1005.77928354  energy(sigma->0) =    -1005.77928354


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




--------------------------------------- Iteration     10(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8016: real time      1.8063
    TRIAL :  cpu time      1.8265: real time      1.8316
    CORREC:  cpu time      3.1568: real time      3.1651
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.3891: real time      7.4088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1397410E-04  (-0.2483946E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2223048 magnetization       0.0186018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.69913217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72727624
  PAW double counting   =     84700.25446097   -92134.48849660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.07388519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77929751 eV

  energy without entropy =    -1005.77929751  energy(sigma->0) =    -1005.77929751


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




--------------------------------------- Iteration     10(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.7706: real time      1.7751
    TRIAL :  cpu time      1.8579: real time      1.8630
    CORREC:  cpu time      3.1724: real time      3.1809
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.4041: real time      7.4240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2235691E-04  (-0.7587119E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2174777 magnetization       0.0186560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.62728685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71965032
  PAW double counting   =     84700.54235182   -92134.77339575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.14111865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77931987 eV

  energy without entropy =    -1005.77931987  energy(sigma->0) =    -1005.77931987


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




--------------------------------------- Iteration     10(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      1.7723: real time      1.7769
    TRIAL :  cpu time      1.8375: real time      1.8424
    CORREC:  cpu time      3.3799: real time      3.3890
    CHARGE:  cpu time      0.1406: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.5888: real time      7.6091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5723252E-04  (-0.1141891E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2168560 magnetization       0.0186387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.24830138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69377075
  PAW double counting   =     84700.86760537   -92135.03162964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.56130144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77937710 eV

  energy without entropy =    -1005.77937710  energy(sigma->0) =    -1005.77937710


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




--------------------------------------- Iteration     10(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.7929: real time      1.7975
    TRIAL :  cpu time      1.8685: real time      1.8737
    CORREC:  cpu time      3.2692: real time      3.2778
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.5245: real time      7.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1457744E-04  (-0.2144402E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2207449 magnetization       0.0186012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.10336651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68702400
  PAW double counting   =     84700.70937318   -92134.83618541
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.73671618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77939168 eV

  energy without entropy =    -1005.77939168  energy(sigma->0) =    -1005.77939168


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




--------------------------------------- Iteration     10(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4642
    SETDIJ:  cpu time      1.7764: real time      1.7810
    TRIAL :  cpu time      1.8124: real time      1.8175
    CORREC:  cpu time      3.1153: real time      3.1236
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.3215: real time      7.3414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1487019E-04  (-0.3988073E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2208587 magnetization       0.0186147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.23891135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69698757
  PAW double counting   =     84700.08020740   -92134.33815547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.47998419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77937681 eV

  energy without entropy =    -1005.77937681  energy(sigma->0) =    -1005.77937681


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




--------------------------------------- Iteration     10(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4628: real time      0.4639
    SETDIJ:  cpu time      1.8063: real time      1.8110
    TRIAL :  cpu time      1.8556: real time      1.8609
    CORREC:  cpu time      3.2348: real time      3.2434
    CHARGE:  cpu time      0.1639: real time      0.1643
    --------------------------------------------
      LOOP:  cpu time      7.5243: real time      7.5449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3791784E-04  (-0.2962538E-05)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2206586 magnetization       0.0186083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.35166362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70227268
  PAW double counting   =     84700.11709535   -92134.39028736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.35731102
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77941473 eV

  energy without entropy =    -1005.77941473  energy(sigma->0) =    -1005.77941473


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




--------------------------------------- Iteration     10(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      1.8406: real time      1.8453
    TRIAL :  cpu time      1.8386: real time      1.8437
    CORREC:  cpu time      3.1743: real time      3.1826
    EDDIAG:  cpu time      0.4935: real time      0.4947
    CHARGE:  cpu time      0.1375: real time      0.1378
    --------------------------------------------
      LOOP:  cpu time      7.9441: real time      7.9655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294771E-05  (-0.9211608E-06)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2205984 magnetization       0.0186059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.75412476
  Ewald energy   TEWEN  =     -2924.53048712
  -Hartree energ DENC   =    -66670.36395451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70344130
  PAW double counting   =     84700.06706682   -92134.32051656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.36593231
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77941602 eV

  energy without entropy =    -1005.77941602  energy(sigma->0) =    -1005.77941602


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


  average scaling for gradient   0.3113


 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 -86.7173       2 -54.2227       3 -52.9141       4 -54.9453       5 -54.8950
       6 -50.7052       7 -52.0164       8 -52.7864       9 -50.2820      10-103.8811
      11-104.7548      12-104.0017      13-105.3967      14-106.1393      15-105.2003
      16-105.3839      17-106.4116      18-105.6396      19-105.0950      20-105.5862
      21-105.4839      22-104.1405      23-105.8687      24 -85.3371      25 -85.3411
      26 -86.3292      27 -84.5825      28 -85.4918      29 -85.5753      30 -84.9176
      31 -84.0027      32 -86.5089      33 -85.5116      34 -85.2169      35 -84.4310
      36 -86.1512      37 -86.4172      38-126.5291      39-122.8555      40-125.6782
      41-125.0839      42-127.3388      43-125.4557      44-125.6988      45-123.3897
      46-122.5152      47-124.9629      48-127.1869      49-125.5404      50-125.5408
      51-125.4506      52-125.1970      53-126.3693      54-124.5170      55-124.8927
      56-124.3303      57-122.6725      58-126.3676      59-125.2118      60-127.1227
      61-125.2011      62-125.3499      63-123.7880      64-124.4481      65-124.9214
      66-125.5135      67-125.3498      68-125.8933      69-124.3555      70-125.4875
      71-127.0354      72-122.5457      73-126.5901      74-124.2702      75-123.1183
      76-124.9812      77-126.2621      78-126.7612      79-126.5965      80-122.6854
      81-126.2478      82-124.8103      83-124.7514      84-126.0911      85-124.0919
      86-124.8710      87-125.7939      88-125.5148      89-126.9033      90-124.1934
      91-125.2213      92-125.7052      93-122.9757      94-125.6666      95-126.9819
      96-125.4535      97-123.6343      98-124.1842      99-125.1239     100-126.1236
     101-124.5395     102-126.5112     103-126.7615     104-127.4332     105-122.3194
     106-124.2552     107-125.6386     108-125.4221     109-125.0177
 
 
 
 E-fermi :   0.8367     XC(G=0):  -6.6115     alpha+bet : -6.0991

 Fermi energy:         0.8367196603

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8915      1.00000
      2    -140.8550      1.00000
      3    -140.1695      1.00000
      4    -138.8487      1.00000
      5    -138.7277      1.00000
      6    -137.9516      1.00000
      7    -136.6387      1.00000
      8    -136.2143      1.00000
      9    -114.0555      1.00000
     10    -107.2357      1.00000
     11    -106.9635      1.00000
     12    -106.6920      1.00000
     13    -106.4655      1.00000
     14    -106.4094      1.00000
     15    -106.3051      1.00000
     16    -106.2204      1.00000
     17    -106.2057      1.00000
     18    -106.0250      1.00000
     19    -105.9193      1.00000
     20    -105.5771      1.00000
     21    -104.9648      1.00000
     22    -104.8247      1.00000
     23    -104.7033      1.00000
     24     -95.1300      1.00000
     25     -95.1139      1.00000
     26     -95.0951      1.00000
     27     -95.0883      1.00000
     28     -95.0751      1.00000
     29     -95.0534      1.00000
     30     -94.4067      1.00000
     31     -94.3920      1.00000
     32     -94.3629      1.00000
     33     -93.1199      1.00000
     34     -93.0600      1.00000
     35     -93.0070      1.00000
     36     -93.0061      1.00000
     37     -92.9274      1.00000
     38     -92.8933      1.00000
     39     -92.2416      1.00000
     40     -92.1330      1.00000
     41     -92.1253      1.00000
     42     -90.8627      1.00000
     43     -90.8521      1.00000
     44     -90.8444      1.00000
     45     -90.4340      1.00000
     46     -90.4279      1.00000
     47     -90.4187      1.00000
     48     -69.9954      1.00000
     49     -69.9810      1.00000
     50     -69.9103      1.00000
     51     -66.9925      1.00000
     52     -66.9597      1.00000
     53     -66.9417      1.00000
     54     -66.7234      1.00000
     55     -66.6799      1.00000
     56     -66.6736      1.00000
     57     -66.4466      1.00000
     58     -66.4166      1.00000
     59     -66.4002      1.00000
     60     -66.2187      1.00000
     61     -66.1938      1.00000
     62     -66.1799      1.00000
     63     -66.1684      1.00000
     64     -66.1428      1.00000
     65     -66.0929      1.00000
     66     -66.0644      1.00000
     67     -66.0608      1.00000
     68     -65.9768      1.00000
     69     -65.9744      1.00000
     70     -65.9683      1.00000
     71     -65.9571      1.00000
     72     -65.9395      1.00000
     73     -65.9222      1.00000
     74     -65.8875      1.00000
     75     -65.7647      1.00000
     76     -65.7531      1.00000
     77     -65.7409      1.00000
     78     -65.6819      1.00000
     79     -65.6563      1.00000
     80     -65.6028      1.00000
     81     -65.3589      1.00000
     82     -65.3167      1.00000
     83     -65.2388      1.00000
     84     -64.7370      1.00000
     85     -64.7029      1.00000
     86     -64.6365      1.00000
     87     -64.5907      1.00000
     88     -64.5551      1.00000
     89     -64.5126      1.00000
     90     -64.4782      1.00000
     91     -64.4345      1.00000
     92     -64.3811      1.00000
     93     -26.0732      1.00000
     94     -26.0394      1.00000
     95     -25.6500      1.00000
     96     -25.1966      1.00000
     97     -25.0756      1.00000
     98     -24.9718      1.00000
     99     -24.9028      1.00000
    100     -24.8445      1.00000
    101     -24.7400      1.00000
    102     -24.5518      1.00000
    103     -24.2001      1.00000
    104     -24.1689      1.00000
    105     -23.8492      1.00000
    106     -23.8239      1.00000
    107     -23.8020      1.00000
    108     -23.6849      1.00000
    109     -23.5923      1.00000
    110     -23.4273      1.00000
    111     -23.4194      1.00000
    112     -23.2436      1.00000
    113     -23.2310      1.00000
    114     -23.1996      1.00000
    115     -23.1000      1.00000
    116     -23.0576      1.00000
    117     -22.9887      1.00000
    118     -22.9374      1.00000
    119     -22.8605      1.00000
    120     -22.8464      1.00000
    121     -22.8041      1.00000
    122     -22.5699      1.00000
    123     -22.5437      1.00000
    124     -22.4059      1.00000
    125     -22.3744      1.00000
    126     -22.2725      1.00000
    127     -22.2361      1.00000
    128     -22.2139      1.00000
    129     -22.1812      1.00000
    130     -22.1252      1.00000
    131     -22.0907      1.00000
    132     -22.0488      1.00000
    133     -21.9939      1.00000
    134     -21.9281      1.00000
    135     -21.9199      1.00000
    136     -21.8190      1.00000
    137     -21.8157      1.00000
    138     -21.7830      1.00000
    139     -21.7260      1.00000
    140     -21.5930      1.00000
    141     -21.5131      1.00000
    142     -21.4731      1.00000
    143     -21.4170      1.00000
    144     -21.3939      1.00000
    145     -21.2267      1.00000
    146     -21.2175      1.00000
    147     -21.0899      1.00000
    148     -21.0047      1.00000
    149     -20.9211      1.00000
    150     -20.8496      1.00000
    151     -20.7055      1.00000
    152     -20.6878      1.00000
    153     -20.5278      1.00000
    154     -20.3724      1.00000
    155     -20.2870      1.00000
    156     -19.9563      1.00000
    157     -19.8586      1.00000
    158     -19.6080      1.00000
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    520       9.7290      0.00000
 Fermi energy:         0.8367196603

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8915      1.00000
      2    -140.8538      1.00000
      3    -140.1695      1.00000
      4    -138.8487      1.00000
      5    -138.7276      1.00000
      6    -137.9516      1.00000
      7    -136.6387      1.00000
      8    -136.2143      1.00000
      9    -114.0392      1.00000
     10    -107.2357      1.00000
     11    -106.9635      1.00000
     12    -106.6920      1.00000
     13    -106.4655      1.00000
     14    -106.4094      1.00000
     15    -106.3051      1.00000
     16    -106.2204      1.00000
     17    -106.2057      1.00000
     18    -106.0249      1.00000
     19    -105.9193      1.00000
     20    -105.5771      1.00000
     21    -104.9648      1.00000
     22    -104.8247      1.00000
     23    -104.7033      1.00000
     24     -95.1300      1.00000
     25     -95.1139      1.00000
     26     -95.0934      1.00000
     27     -95.0883      1.00000
     28     -95.0742      1.00000
     29     -95.0529      1.00000
     30     -94.4067      1.00000
     31     -94.3920      1.00000
     32     -94.3629      1.00000
     33     -93.1199      1.00000
     34     -93.0599      1.00000
     35     -93.0069      1.00000
     36     -93.0060      1.00000
     37     -92.9270      1.00000
     38     -92.8932      1.00000
     39     -92.2416      1.00000
     40     -92.1330      1.00000
     41     -92.1252      1.00000
     42     -90.8627      1.00000
     43     -90.8521      1.00000
     44     -90.8444      1.00000
     45     -90.4340      1.00000
     46     -90.4278      1.00000
     47     -90.4187      1.00000
     48     -69.9736      1.00000
     49     -69.9471      1.00000
     50     -69.8783      1.00000
     51     -66.9925      1.00000
     52     -66.9597      1.00000
     53     -66.9417      1.00000
     54     -66.7234      1.00000
     55     -66.6799      1.00000
     56     -66.6736      1.00000
     57     -66.4467      1.00000
     58     -66.4166      1.00000
     59     -66.4002      1.00000
     60     -66.2186      1.00000
     61     -66.1938      1.00000
     62     -66.1800      1.00000
     63     -66.1684      1.00000
     64     -66.1429      1.00000
     65     -66.0928      1.00000
     66     -66.0644      1.00000
     67     -66.0608      1.00000
     68     -65.9769      1.00000
     69     -65.9744      1.00000
     70     -65.9682      1.00000
     71     -65.9571      1.00000
     72     -65.9396      1.00000
     73     -65.9221      1.00000
     74     -65.8875      1.00000
     75     -65.7645      1.00000
     76     -65.7531      1.00000
     77     -65.7408      1.00000
     78     -65.6819      1.00000
     79     -65.6562      1.00000
     80     -65.6028      1.00000
     81     -65.3589      1.00000
     82     -65.3167      1.00000
     83     -65.2388      1.00000
     84     -64.7370      1.00000
     85     -64.7029      1.00000
     86     -64.6365      1.00000
     87     -64.5906      1.00000
     88     -64.5551      1.00000
     89     -64.5126      1.00000
     90     -64.4782      1.00000
     91     -64.4345      1.00000
     92     -64.3811      1.00000
     93     -26.0727      1.00000
     94     -26.0349      1.00000
     95     -25.6423      1.00000
     96     -25.1945      1.00000
     97     -25.0751      1.00000
     98     -24.9589      1.00000
     99     -24.9024      1.00000
    100     -24.8444      1.00000
    101     -24.7270      1.00000
    102     -24.5518      1.00000
    103     -24.1976      1.00000
    104     -24.1614      1.00000
    105     -23.8457      1.00000
    106     -23.8193      1.00000
    107     -23.8013      1.00000
    108     -23.6741      1.00000
    109     -23.5880      1.00000
    110     -23.4252      1.00000
    111     -23.4189      1.00000
    112     -23.2349      1.00000
    113     -23.2301      1.00000
    114     -23.1991      1.00000
    115     -23.0978      1.00000
    116     -23.0573      1.00000
    117     -22.9736      1.00000
    118     -22.9313      1.00000
    119     -22.8603      1.00000
    120     -22.8340      1.00000
    121     -22.7861      1.00000
    122     -22.5698      1.00000
    123     -22.5436      1.00000
    124     -22.4057      1.00000
    125     -22.3741      1.00000
    126     -22.2661      1.00000
    127     -22.2315      1.00000
    128     -22.2058      1.00000
    129     -22.1789      1.00000
    130     -22.1176      1.00000
    131     -22.0897      1.00000
    132     -22.0392      1.00000
    133     -21.9883      1.00000
    134     -21.9275      1.00000
    135     -21.9156      1.00000
    136     -21.8140      1.00000
    137     -21.8003      1.00000
    138     -21.7770      1.00000
    139     -21.7259      1.00000
    140     -21.5578      1.00000
    141     -21.5103      1.00000
    142     -21.4660      1.00000
    143     -21.4073      1.00000
    144     -21.3867      1.00000
    145     -21.2248      1.00000
    146     -21.2135      1.00000
    147     -21.0890      1.00000
    148     -21.0033      1.00000
    149     -20.9201      1.00000
    150     -20.8494      1.00000
    151     -20.6987      1.00000
    152     -20.6683      1.00000
    153     -20.5218      1.00000
    154     -20.3687      1.00000
    155     -20.2869      1.00000
    156     -19.9562      1.00000
    157     -19.8585      1.00000
    158     -19.6078      1.00000
    159     -19.2158      1.00000
    160     -19.0292      1.00000
    161     -18.9047      1.00000
    162     -18.7778      1.00000
    163     -18.6483      1.00000
    164     -18.5000      1.00000
    165     -14.6092      1.00000
    166     -14.5467      1.00000
    167     -13.6965      1.00000
    168     -13.4259      1.00000
    169     -13.3202      1.00000
    170     -12.7072      1.00000
    171     -12.5240      1.00000
    172     -12.4242      1.00000
    173     -12.3663      1.00000
    174     -12.1099      1.00000
    175     -11.7604      1.00000
    176     -11.7045      1.00000
    177     -11.5843      1.00000
    178     -11.3842      1.00000
    179     -11.2572      1.00000
    180     -11.1573      1.00000
    181     -11.0893      1.00000
    182     -10.9697      1.00000
    183     -10.7831      1.00000
    184     -10.7242      1.00000
    185     -10.5894      1.00000
    186     -10.4780      1.00000
    187     -10.3339      1.00000
    188     -10.2085      1.00000
    189     -10.0873      1.00000
    190     -10.0711      1.00000
    191      -9.9357      1.00000
    192      -9.8804      1.00000
    193      -9.8264      1.00000
    194      -9.7711      1.00000
    195      -9.7387      1.00000
    196      -9.6910      1.00000
    197      -9.5997      1.00000
    198      -9.4559      1.00000
    199      -9.3955      1.00000
    200      -9.3385      1.00000
    201      -9.2335      1.00000
    202      -9.1416      1.00000
    203      -9.0272      1.00000
    204      -8.9212      1.00000
    205      -8.9066      1.00000
    206      -8.8292      1.00000
    207      -8.8164      1.00000
    208      -8.7487      1.00000
    209      -8.7111      1.00000
    210      -8.6098      1.00000
    211      -8.5730      1.00000
    212      -8.4929      1.00000
    213      -8.4666      1.00000
    214      -8.4251      1.00000
    215      -8.3430      1.00000
    216      -8.2813      1.00000
    217      -8.2415      1.00000
    218      -8.1399      1.00000
    219      -8.0412      1.00000
    220      -8.0099      1.00000
    221      -7.9655      1.00000
    222      -7.9511      1.00000
    223      -7.8480      1.00000
    224      -7.8003      1.00000
    225      -7.7023      1.00000
    226      -7.6623      1.00000
    227      -7.6066      1.00000
    228      -7.5138      1.00000
    229      -7.4400      1.00000
    230      -7.4105      1.00000
    231      -7.3620      1.00000
    232      -7.3311      1.00000
    233      -7.3209      1.00000
    234      -7.2377      1.00000
    235      -7.1413      1.00000
    236      -7.1198      1.00000
    237      -7.0942      1.00000
    238      -6.9720      1.00000
    239      -6.9006      1.00000
    240      -6.8325      1.00000
    241      -6.7950      1.00000
    242      -6.7574      1.00000
    243      -6.7479      1.00000
    244      -6.7208      1.00000
    245      -6.6871      1.00000
    246      -6.6404      1.00000
    247      -6.5814      1.00000
    248      -6.5523      1.00000
    249      -6.5186      1.00000
    250      -6.4590      1.00000
    251      -6.4167      1.00000
    252      -6.3391      1.00000
    253      -6.2931      1.00000
    254      -6.2770      1.00000
    255      -6.2481      1.00000
    256      -6.2163      1.00000
    257      -6.1629      1.00000
    258      -6.1536      1.00000
    259      -6.1063      1.00000
    260      -6.0617      1.00000
    261      -6.0509      1.00000
    262      -6.0044      1.00000
    263      -5.9979      1.00000
    264      -5.9751      1.00000
    265      -5.9499      1.00000
    266      -5.9154      1.00000
    267      -5.8666      1.00000
    268      -5.8456      1.00000
    269      -5.8181      1.00000
    270      -5.7998      1.00000
    271      -5.7353      1.00000
    272      -5.6978      1.00000
    273      -5.6774      1.00000
    274      -5.6567      1.00000
    275      -5.6288      1.00000
    276      -5.5768      1.00000
    277      -5.5665      1.00000
    278      -5.5606      1.00000
    279      -5.5252      1.00000
    280      -5.5172      1.00000
    281      -5.4544      1.00000
    282      -5.4213      1.00000
    283      -5.4112      1.00000
    284      -5.3876      1.00000
    285      -5.3498      1.00000
    286      -5.3060      1.00000
    287      -5.2948      1.00000
    288      -5.2550      1.00000
    289      -5.2408      1.00000
    290      -5.2115      1.00000
    291      -5.2017      1.00000
    292      -5.1835      1.00000
    293      -5.1341      1.00000
    294      -5.1263      1.00000
    295      -5.0986      1.00000
    296      -5.0848      1.00000
    297      -5.0363      1.00000
    298      -5.0119      1.00000
    299      -4.9960      1.00000
    300      -4.9794      1.00000
    301      -4.9654      1.00000
    302      -4.9341      1.00000
    303      -4.9125      1.00000
    304      -4.8975      1.00000
    305      -4.8552      1.00000
    306      -4.8403      1.00000
    307      -4.8212      1.00000
    308      -4.7293      1.00000
    309      -4.7223      1.00000
    310      -4.6823      1.00000
    311      -4.6611      1.00000
    312      -4.6312      1.00000
    313      -4.5843      1.00000
    314      -4.5669      1.00000
    315      -4.5551      1.00000
    316      -4.5329      1.00000
    317      -4.5121      1.00000
    318      -4.4706      1.00000
    319      -4.4370      1.00000
    320      -4.4079      1.00000
    321      -4.3955      1.00000
    322      -4.3469      1.00000
    323      -4.3058      1.00000
    324      -4.2661      1.00000
    325      -4.2426      1.00000
    326      -4.2226      1.00000
    327      -4.2113      1.00000
    328      -4.1980      1.00000
    329      -4.1508      1.00000
    330      -4.1323      1.00000
    331      -4.0394      1.00000
    332      -4.0253      1.00000
    333      -3.9697      1.00000
    334      -3.9533      1.00000
    335      -3.9363      1.00000
    336      -3.8723      1.00000
    337      -3.8597      1.00000
    338      -3.8163      1.00000
    339      -3.7992      1.00000
    340      -3.7699      1.00000
    341      -3.7637      1.00000
    342      -3.7334      1.00000
    343      -3.7150      1.00000
    344      -3.6611      1.00000
    345      -3.6126      1.00000
    346      -3.5839      1.00000
    347      -3.5462      1.00000
    348      -3.5404      1.00000
    349      -3.4985      1.00000
    350      -3.4314      1.00000
    351      -3.3205      1.00000
    352      -3.2980      1.00000
    353      -3.2735      1.00000
    354      -3.2342      1.00000
    355      -3.1999      1.00000
    356      -3.1778      1.00000
    357      -3.1646      1.00000
    358      -3.1505      1.00000
    359      -3.0818      1.00000
    360      -3.0162      1.00000
    361      -2.9469      1.00000
    362      -2.9244      1.00000
    363      -2.8805      1.00000
    364      -2.8558      1.00000
    365      -2.7818      1.00000
    366      -2.7772      1.00000
    367      -2.7158      1.00000
    368      -2.6870      1.00000
    369      -2.5723      1.00000
    370      -2.5405      1.00000
    371      -2.5005      1.00000
    372      -2.3340      1.00000
    373      -2.2910      1.00000
    374      -2.1616      1.00000
    375      -1.7910      1.00000
    376      -1.6766      1.00000
    377      -1.6298      1.00000
    378      -1.4555      1.00000
    379      -1.3075      1.00000
    380      -1.1551      1.00000
    381      -0.5217      1.00000
    382      -0.5033      1.00000
    383      -0.4586      1.00000
    384      -0.3551      1.00000
    385      -0.1608      1.00000
    386       2.0327      0.00000
    387       3.4241      0.00000
    388       4.0752      0.00000
    389       4.4418      0.00000
    390       4.5525      0.00000
    391       4.6151      0.00000
    392       4.6647      0.00000
    393       4.8257      0.00000
    394       5.0622      0.00000
    395       5.1790      0.00000
    396       5.2422      0.00000
    397       5.2961      0.00000
    398       5.3985      0.00000
    399       5.4126      0.00000
    400       5.5221      0.00000
    401       5.5670      0.00000
    402       5.6388      0.00000
    403       5.6551      0.00000
    404       5.7017      0.00000
    405       5.7626      0.00000
    406       5.7840      0.00000
    407       5.8217      0.00000
    408       5.8440      0.00000
    409       5.9814      0.00000
    410       6.0018      0.00000
    411       6.0437      0.00000
    412       6.0683      0.00000
    413       6.0887      0.00000
    414       6.1861      0.00000
    415       6.2470      0.00000
    416       6.2936      0.00000
    417       6.3292      0.00000
    418       6.3617      0.00000
    419       6.4343      0.00000
    420       6.4470      0.00000
    421       6.4852      0.00000
    422       6.5728      0.00000
    423       6.5896      0.00000
    424       6.6086      0.00000
    425       6.6446      0.00000
    426       6.6589      0.00000
    427       6.7855      0.00000
    428       6.8303      0.00000
    429       6.8651      0.00000
    430       6.8801      0.00000
    431       6.9117      0.00000
    432       6.9536      0.00000
    433       7.0536      0.00000
    434       7.0643      0.00000
    435       7.1112      0.00000
    436       7.1318      0.00000
    437       7.1842      0.00000
    438       7.2106      0.00000
    439       7.2257      0.00000
    440       7.2623      0.00000
    441       7.3016      0.00000
    442       7.3181      0.00000
    443       7.3624      0.00000
    444       7.3943      0.00000
    445       7.4147      0.00000
    446       7.4309      0.00000
    447       7.4798      0.00000
    448       7.5022      0.00000
    449       7.5190      0.00000
    450       7.5377      0.00000
    451       7.5592      0.00000
    452       7.6208      0.00000
    453       7.6458      0.00000
    454       7.6644      0.00000
    455       7.6745      0.00000
    456       7.7102      0.00000
    457       7.7150      0.00000
    458       7.7582      0.00000
    459       7.7682      0.00000
    460       7.8268      0.00000
    461       7.8448      0.00000
    462       7.9045      0.00000
    463       7.9058      0.00000
    464       7.9320      0.00000
    465       7.9656      0.00000
    466       7.9787      0.00000
    467       8.0198      0.00000
    468       8.0420      0.00000
    469       8.0614      0.00000
    470       8.1038      0.00000
    471       8.1264      0.00000
    472       8.1378      0.00000
    473       8.1732      0.00000
    474       8.1935      0.00000
    475       8.2336      0.00000
    476       8.2568      0.00000
    477       8.2820      0.00000
    478       8.3216      0.00000
    479       8.3544      0.00000
    480       8.3655      0.00000
    481       8.4129      0.00000
    482       8.4339      0.00000
    483       8.4591      0.00000
    484       8.4872      0.00000
    485       8.5244      0.00000
    486       8.5337      0.00000
    487       8.5813      0.00000
    488       8.6125      0.00000
    489       8.6172      0.00000
    490       8.6666      0.00000
    491       8.7011      0.00000
    492       8.7486      0.00000
    493       8.7874      0.00000
    494       8.8251      0.00000
    495       8.8619      0.00000
    496       8.8850      0.00000
    497       8.9140      0.00000
    498       8.9511      0.00000
    499       8.9598      0.00000
    500       9.0166      0.00000
    501       9.0400      0.00000
    502       9.0830      0.00000
    503       9.1591      0.00000
    504       9.1729      0.00000
    505       9.1845      0.00000
    506       9.2023      0.00000
    507       9.2190      0.00000
    508       9.2595      0.00000
    509       9.2725      0.00000
    510       9.3119      0.00000
    511       9.4148      0.00000
    512       9.4349      0.00000
    513       9.4713      0.00000
    514       9.4980      0.00000
    515       9.5220      0.00000
    516       9.5695      0.00000
    517       9.5875      0.00000
    518       9.6059      0.00000
    519       9.6518      0.00000
    520       9.7347      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.951  16.074 -16.312  -0.018   0.002   0.030  -0.016   0.004
 16.074   3.727  -6.572   0.000  -0.007   0.001  -0.001  -0.008
-16.312  -6.572  15.437  -0.001   0.005   0.001  -0.000  -0.004
 -0.018   0.000  -0.001 -73.320   0.002  -0.032 -63.925   0.003
  0.002  -0.007   0.005   0.002 -73.275  -0.021   0.003 -63.885
  0.030   0.001   0.001  -0.032  -0.021 -73.304  -0.029  -0.021
 -0.016  -0.001  -0.000 -63.925   0.003  -0.029 -55.788   0.004
  0.004  -0.008  -0.004   0.003 -63.885  -0.021   0.004 -55.752
  0.025   0.003   0.005  -0.029  -0.021 -63.908  -0.026  -0.021
 -0.001   0.007  -0.010   8.557  -0.009   0.001   4.994  -0.013
  0.034   0.016  -0.057  -0.009   8.556   0.014  -0.013   4.990
 -0.009  -0.017   0.040   0.001   0.014   8.541   0.008   0.022
 -0.038  -0.003  -0.017   0.016   0.000  -0.016   0.016   0.002
  0.005   0.005   0.008   0.014  -0.012   0.000   0.010  -0.011
  0.023  -0.001  -0.005   0.008   0.015  -0.010   0.007   0.012
 -0.029  -0.009  -0.015   0.000   0.014   0.015   0.002   0.015
  0.011   0.005   0.005   0.009   0.001   0.015   0.006  -0.000
  0.007  -0.004   0.064  -0.004   0.008  -0.004  -0.002   0.006
  0.014   0.000  -0.045  -0.018   0.005   0.008  -0.018   0.004
 -0.021   0.000   0.009  -0.004  -0.012   0.004  -0.003  -0.015
 -0.012  -0.001   0.086   0.008  -0.002  -0.028   0.006  -0.001
  0.008  -0.000  -0.040  -0.015  -0.005  -0.004  -0.011  -0.004
  0.015   0.026  -0.017  -0.012  -0.013   0.021  -0.015  -0.014
 -0.026  -0.017   0.010   0.024   0.003  -0.013   0.024   0.005
  0.014   0.001   0.003  -0.001   0.016   0.006  -0.002   0.016
  0.040   0.034  -0.024  -0.013  -0.011   0.038  -0.014  -0.014
 -0.021  -0.015   0.011   0.016   0.007  -0.010   0.016   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.002   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.003   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000   0.000   0.009  -0.001   0.006   0.006  -0.000
  0.012   0.013   0.002  -0.004   0.005   0.017  -0.007   0.004
 -0.007  -0.010  -0.004   0.011   0.011   0.005   0.014   0.013
 -0.001  -0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.007
 -0.004  -0.007  -0.003   0.000  -0.020  -0.009   0.002  -0.017
  0.002   0.000  -0.005  -0.008   0.020  -0.006  -0.008   0.022
  0.003   0.005   0.004   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.916  16.058 -16.330  -0.027  -0.008   0.043  -0.024  -0.008
 16.058   3.749  -6.501   0.005  -0.002  -0.005   0.005  -0.001
-16.330  -6.501  15.832  -0.021  -0.030   0.039  -0.011  -0.016
 -0.027   0.005  -0.021 -73.297  -0.006  -0.011 -63.911  -0.001
 -0.008  -0.002  -0.030  -0.006 -73.256   0.003  -0.001 -63.874
  0.043  -0.005   0.039  -0.011   0.003 -73.297  -0.015  -0.005
 -0.024   0.005  -0.011 -63.911  -0.001  -0.015 -55.777   0.002
 -0.008  -0.001  -0.016  -0.001 -63.874  -0.005   0.002 -55.744
  0.040  -0.006   0.021  -0.015  -0.005 -63.905  -0.018  -0.010
 -0.025  -0.001   0.026   8.540  -0.041   0.052   4.989  -0.046
 -0.004   0.005   0.035  -0.041   8.537   0.073  -0.046   4.981
  0.033  -0.003  -0.044   0.052   0.073   8.478   0.059   0.082
 -0.016  -0.028   0.031   0.021   0.009  -0.029   0.016   0.009
 -0.003   0.021  -0.022   0.011  -0.017   0.009   0.011  -0.013
  0.025  -0.007   0.007   0.009   0.019  -0.011   0.007   0.019
 -0.003  -0.038   0.040   0.009   0.022   0.001   0.009   0.017
  0.002   0.016  -0.016   0.003  -0.005   0.020   0.000  -0.004
 -0.035   0.013   0.073  -0.017  -0.004   0.017  -0.016  -0.003
  0.037  -0.010  -0.053  -0.008   0.015  -0.004  -0.006   0.014
 -0.029   0.005   0.015  -0.007  -0.012   0.008  -0.007  -0.009
 -0.060   0.018   0.096  -0.004  -0.019  -0.003  -0.003  -0.018
  0.025  -0.007  -0.043  -0.011   0.003  -0.017  -0.010   0.002
  0.081   0.041  -0.021   0.034   0.003  -0.019   0.032   0.002
 -0.065  -0.028   0.013  -0.018  -0.024   0.003  -0.017  -0.023
  0.029   0.004  -0.000   0.012  -0.018  -0.018   0.011  -0.018
  0.116   0.054  -0.025   0.003   0.039  -0.022   0.002   0.036
 -0.050  -0.024   0.012   0.025  -0.002   0.035   0.025  -0.002
 -0.007  -0.002   0.011   0.013   0.006  -0.025   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.017
  0.000  -0.000  -0.002   0.003   0.012   0.002   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.005   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.023   0.002   0.002  -0.017
 -0.002  -0.001   0.000  -0.005   0.012  -0.023  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.008   0.013  -0.000
  0.014   0.006   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.038   0.042   0.046
 -0.000  -0.001  -0.000  -0.014  -0.012   0.000  -0.013  -0.017
 -0.005   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.000   0.030  -0.018  -0.002   0.039
  0.004  -0.001   0.002  -0.003  -0.022   0.035   0.001  -0.025
  0.001   0.001   0.000  -0.024  -0.000  -0.008  -0.030  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.110  -0.000   0.030  -0.160   0.044  -0.033   0.172  -0.047   0.000  -0.006   0.003   0.172  -0.115   0.008   0.222
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.030   0.001   2.300   0.231  -0.326  -0.337  -0.248   0.348   0.010   0.006  -0.009   0.048  -0.043   0.017   0.058
 -0.000  -0.160   0.002   0.231   2.469  -0.457  -0.248  -0.517   0.490   0.006   0.015  -0.013   0.039  -0.012  -0.010   0.039
  0.001   0.044  -0.003  -0.326  -0.457   2.725   0.348   0.490  -0.793  -0.009  -0.013   0.022  -0.108   0.059  -0.041  -0.096
  0.001  -0.033  -0.001  -0.337  -0.248   0.348   0.383   0.265  -0.372  -0.010  -0.007   0.010  -0.052   0.047  -0.018  -0.063
  0.000   0.172  -0.002  -0.248  -0.517   0.490   0.265   0.573  -0.524  -0.007  -0.015   0.014  -0.043   0.013   0.010  -0.043
 -0.001  -0.047   0.002   0.348   0.490  -0.793  -0.372  -0.524   0.870   0.010   0.014  -0.022   0.118  -0.064   0.044   0.104
  0.000   0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.013  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.013   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.003
  0.001   0.172  -0.000   0.048   0.039  -0.108  -0.052  -0.043   0.118   0.001   0.002  -0.004   1.967   0.021  -0.001  -0.037
 -0.000  -0.115   0.000  -0.043  -0.012   0.059   0.047   0.013  -0.064  -0.001  -0.000   0.002   0.021   1.988   0.003   0.025
 -0.000   0.008   0.000   0.017  -0.010  -0.041  -0.018   0.010   0.044   0.000   0.001  -0.001  -0.001   0.003   2.000  -0.005
  0.001   0.222  -0.001   0.058   0.039  -0.096  -0.063  -0.043   0.104   0.002   0.001  -0.003  -0.037   0.025  -0.005   1.950
 -0.000  -0.098   0.000  -0.088  -0.019   0.036   0.096   0.021  -0.039  -0.003  -0.001   0.001   0.015  -0.008   0.001   0.027
  0.000  -0.021  -0.000  -0.024  -0.022   0.039   0.026   0.023  -0.042  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.020   0.025   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.007   0.000   0.013   0.008  -0.000  -0.015  -0.000   0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.029  -0.000  -0.022  -0.032   0.045   0.024   0.035  -0.049  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.012  -0.025  -0.011  -0.013   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001   0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.002  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.024   0.011   0.013  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.001   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.000  -0.001
  0.000  -0.001  -0.000  -0.001  -0.007   0.001   0.000   0.005  -0.001  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.014  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.001   0.014  -0.001  -0.001  -0.009   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.021   0.007   0.012  -0.017  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.612  -0.001  -0.170  -0.387   0.384   0.185   0.422  -0.418  -0.005  -0.012   0.012  -0.102   0.069  -0.022  -0.120
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.170   0.000   0.061   0.097  -0.107  -0.066  -0.108   0.120   0.002   0.003  -0.003   0.068  -0.064   0.018   0.026
 -0.000  -0.387   0.001   0.097   0.229  -0.219  -0.108  -0.250   0.241   0.003   0.007  -0.007   0.039  -0.044  -0.046   0.085
  0.001   0.384  -0.001  -0.107  -0.219   0.245   0.120   0.241  -0.270  -0.003  -0.007   0.007  -0.071   0.031  -0.041  -0.103
  0.000   0.185  -0.000  -0.066  -0.108   0.120   0.073   0.119  -0.134  -0.002  -0.003   0.004  -0.075   0.070  -0.020  -0.028
  0.000   0.422  -0.001  -0.108  -0.250   0.241   0.119   0.272  -0.266  -0.003  -0.008   0.008  -0.042   0.047   0.050  -0.092
 -0.001  -0.418   0.001   0.120   0.241  -0.270  -0.134  -0.266   0.297   0.004   0.008  -0.009   0.077  -0.034   0.045   0.113
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.102   0.001   0.068   0.039  -0.071  -0.075  -0.042   0.077   0.003   0.001  -0.003   0.009  -0.008   0.000   0.017
  0.000   0.069  -0.000  -0.064  -0.044   0.031   0.070   0.047  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.001  -0.012
 -0.000  -0.022   0.000   0.018  -0.046  -0.041  -0.020   0.050   0.045   0.001  -0.002  -0.002   0.000  -0.001  -0.007   0.002
 -0.000  -0.120   0.001   0.026   0.085  -0.103  -0.028  -0.092   0.113   0.001   0.003  -0.004   0.017  -0.012   0.002   0.015
  0.000   0.048  -0.000   0.004  -0.018   0.067  -0.005   0.019  -0.073   0.000  -0.001   0.003  -0.006   0.005   0.000  -0.006
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
  0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0044: real time      0.0044
    FORNL :  cpu time      0.2636: real time      0.2644
    STRESS:  cpu time      2.9369: real time      2.9458
    FORCOR:  cpu time      0.4529: real time      0.4540
    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   992.75412   992.75412   992.75412
  Ewald    3024.49846  -565.17675 -5384.19710  -403.62037   296.12215 -2237.08204
  Hartree 25689.49933 22645.87526 18335.00313  -405.44826   255.83730 -2104.60114
  E(xc)   -4580.23884 -4580.31785 -4579.06618    -0.03283     0.20838    -0.30147
  Local  -44094.28883-37470.23263-28337.82972   806.43786  -550.13665  4338.81842
  n-local   442.67530   428.60236   416.53751     0.71519    -2.16125     3.59445
  augment  3756.07280  3757.15109  3759.42884     0.80917    -0.51440     0.51685
  Kinetic 14769.94073 14790.93325 14798.98010     0.55569     1.33454    -0.81902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.91308    -0.41115     1.61070    -0.58356     0.69008     0.12605
  in kB       0.63446    -0.28569     1.11922    -0.40549     0.47951     0.08759
  external pressure =        0.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.75
      direct lattice vectors                 reciprocal lattice vectors
    13.844277662  0.150757234  0.067234255     0.071777680  0.041725724 -0.000008642
    -6.789001911 11.678593286 -0.121411495    -0.000930049  0.085093425  0.000705112
     0.069533684 -0.116678191 14.172529416    -0.000348480  0.000531022  0.070565117

  length of vectors
    13.845261723 13.509064692 14.173180264     0.083024523  0.085101429  0.070567975


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.258E+03 -.232E+03 -.580E+02   -.262E+03 0.232E+03 0.657E+02   0.338E+01 -.161E+00 -.751E+01
   0.204E+03 -.690E+02 0.317E+03   -.202E+03 0.732E+02 -.311E+03   -.142E+01 -.411E+01 -.649E+01
   -.643E+02 -.279E+03 -.204E+03   0.670E+02 0.287E+03 0.211E+03   -.267E+01 -.864E+01 -.705E+01
   -.152E+03 -.196E+03 0.146E+03   0.152E+03 0.198E+03 -.145E+03   0.369E+00 -.202E+01 -.104E+01
   0.302E+03 0.185E+03 -.285E+03   -.301E+03 -.187E+03 0.284E+03   -.853E+00 0.233E+01 0.126E+01
   -.322E+02 -.292E+03 -.228E+03   0.300E+02 0.292E+03 0.229E+03   0.223E+01 0.138E+00 -.252E+00
   0.355E+03 0.612E+02 -.204E+03   -.345E+03 -.709E+02 0.201E+03   -.967E+01 0.955E+01 0.292E+01
   -.139E+03 0.563E+03 0.383E+03   0.128E+03 -.562E+03 -.374E+03   0.105E+02 -.125E+01 -.869E+01
   -.288E+02 0.345E+03 0.281E+03   0.296E+02 -.344E+03 -.279E+03   -.763E+00 -.399E+00 -.177E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.441E-01 0.743E+01 0.170E+01
   0.256E+02 0.287E+03 0.294E+03   -.162E+02 -.290E+03 -.289E+03   -.936E+01 0.368E+01 -.478E+01
   -.260E+03 0.236E+02 -.282E+03   0.260E+03 -.275E+02 0.275E+03   0.531E+00 0.387E+01 0.684E+01
   0.982E+01 -.273E+03 -.151E+03   -.139E+02 0.268E+03 0.154E+03   0.408E+01 0.411E+01 -.321E+01
   -.747E+02 0.225E+03 0.187E+03   0.699E+02 -.224E+03 -.186E+03   0.476E+01 -.116E+01 -.183E+00
   -.489E+03 -.268E+03 0.231E+03   0.490E+03 0.266E+03 -.234E+03   -.801E+00 0.247E+01 0.346E+01
   0.147E+03 0.459E+03 0.300E+03   -.145E+03 -.464E+03 -.301E+03   -.217E+01 0.459E+01 0.857E+00
   -.240E+03 0.906E+02 -.150E+03   0.238E+03 -.915E+02 0.155E+03   0.186E+01 0.883E+00 -.449E+01
   -.347E+03 0.250E+03 -.329E+03   0.347E+03 -.250E+03 0.323E+03   0.185E+00 0.500E+00 0.543E+01
   0.282E+03 -.642E+02 0.218E+03   -.283E+03 0.674E+02 -.207E+03   0.912E+00 -.323E+01 -.108E+02
   0.339E+03 -.239E+03 0.133E+03   -.338E+03 0.244E+03 -.139E+03   -.473E+00 -.521E+01 0.663E+01
   -.409E+02 -.301E+03 -.162E+03   0.289E+02 0.301E+03 0.166E+03   0.120E+02 0.225E+00 -.327E+01
   0.157E+03 0.188E+03 -.138E+03   -.159E+03 -.180E+03 0.141E+03   0.225E+01 -.801E+01 -.343E+01
   -.274E+02 -.364E+03 -.374E+03   0.321E+02 0.364E+03 0.370E+03   -.464E+01 0.915E-01 0.395E+01
   0.105E+03 0.378E+02 -.539E+02   -.106E+03 -.323E+02 0.535E+02   0.528E+00 -.584E+01 0.479E+00
   0.127E+03 0.115E+03 -.154E+03   -.124E+03 -.120E+03 0.152E+03   -.236E+01 0.493E+01 0.243E+01
   -.423E+02 -.168E+03 -.133E+03   0.464E+02 0.170E+03 0.129E+03   -.437E+01 -.144E+01 0.400E+01
   0.799E+02 -.100E+03 0.994E+02   -.803E+02 0.100E+03 -.966E+02   0.402E+00 0.509E-02 -.288E+01
   0.184E+03 -.848E+02 0.122E+03   -.184E+03 0.852E+02 -.128E+03   -.208E+00 -.317E+00 0.560E+01
   -.727E+02 0.778E+02 -.958E+02   0.744E+02 -.759E+02 0.101E+03   -.173E+01 -.203E+01 -.567E+01
   -.158E+03 0.905E+02 -.149E+03   0.158E+03 -.900E+02 0.148E+03   0.255E+00 -.587E+00 0.900E+00
   -.585E+02 0.961E+02 -.111E+03   0.585E+02 -.971E+02 0.109E+03   -.225E+00 0.107E+01 0.194E+01
   0.744E+02 0.134E+03 0.518E+02   -.780E+02 -.135E+03 -.496E+02   0.381E+01 0.849E+00 -.228E+01
   -.954E+02 -.470E+02 0.799E+02   0.921E+02 0.512E+02 -.784E+02   0.335E+01 -.426E+01 -.171E+01
   -.133E+03 -.464E+02 0.976E+02   0.138E+03 0.439E+02 -.966E+02   -.538E+01 0.251E+01 -.104E+01
   -.158E+03 -.154E+03 0.839E+02   0.159E+03 0.156E+03 -.850E+02   -.118E+01 -.198E+01 0.102E+01
   0.670E+02 -.663E+02 0.123E+03   -.664E+02 0.605E+02 -.128E+03   -.240E+00 0.605E+01 0.529E+01
   0.946E+02 0.754E+02 -.392E+02   -.924E+02 -.764E+02 0.431E+02   -.215E+01 0.103E+01 -.396E+01
   -.114E+03 0.222E+03 -.163E+03   0.149E+03 -.225E+03 0.169E+03   -.350E+02 0.293E+01 -.573E+01
   -.208E+03 0.222E+03 -.100E+03   0.225E+03 -.238E+03 0.973E+02   -.169E+02 0.170E+02 0.298E+01
   0.633E+02 -.133E+03 -.256E+03   -.445E+02 0.143E+03 0.279E+03   -.188E+02 -.981E+01 -.232E+02
   -.109E+03 -.158E+03 0.319E+03   0.130E+03 0.153E+03 -.342E+03   -.209E+02 0.564E+01 0.234E+02
   0.228E+03 0.586E+02 0.293E+03   -.233E+03 -.462E+02 -.320E+03   0.470E+01 -.124E+02 0.272E+02
   0.354E+02 -.428E+02 -.391E+03   -.116E+02 0.535E+02 0.412E+03   -.240E+02 -.108E+02 -.215E+02
   -.984E+02 -.110E+03 0.266E+03   0.128E+03 0.920E+02 -.274E+03   -.301E+02 0.187E+02 0.750E+01
   -.886E+02 -.236E+03 -.219E+03   0.101E+03 0.254E+03 0.223E+03   -.128E+02 -.174E+02 -.480E+01
   0.178E+03 -.215E+03 0.132E+03   -.196E+03 0.232E+03 -.129E+03   0.176E+02 -.166E+02 -.252E+01
   -.107E+03 -.528E+02 0.348E+03   0.101E+03 0.673E+02 -.355E+03   0.557E+01 -.145E+02 0.683E+01
   -.127E+03 -.108E+03 -.342E+03   0.128E+03 0.959E+02 0.363E+03   -.105E+01 0.121E+02 -.210E+02
   0.778E+02 -.706E+02 0.384E+03   -.573E+02 0.563E+02 -.406E+03   -.205E+02 0.143E+02 0.216E+02
   0.795E+02 0.110E+03 -.302E+03   -.101E+03 -.939E+02 0.326E+03   0.217E+02 -.157E+02 -.232E+02
   -.274E+02 0.144E+03 0.262E+03   0.122E+01 -.156E+03 -.279E+03   0.263E+02 0.126E+02 0.174E+02
   0.196E+02 0.115E+03 -.419E+03   -.400E+02 -.108E+03 0.444E+03   0.205E+02 -.778E+01 -.248E+02
   -.195E+03 0.141E+03 0.289E+03   0.191E+03 -.155E+03 -.308E+03   0.460E+01 0.141E+02 0.193E+02
   0.110E+03 0.139E+03 -.310E+03   -.130E+03 -.129E+03 0.331E+03   0.203E+02 -.101E+02 -.205E+02
   -.596E+02 0.240E+01 0.358E+03   0.416E+02 -.183E+02 -.380E+03   0.182E+02 0.159E+02 0.225E+02
   -.580E+02 -.243E+03 0.490E+01   0.475E+02 0.251E+03 -.105E+01   0.106E+02 -.861E+01 -.394E+01
   -.704E+02 -.193E+03 -.121E+03   0.674E+02 0.198E+03 0.131E+03   0.300E+01 -.535E+01 -.978E+01
   0.371E+03 -.510E+02 0.227E+03   -.400E+03 0.372E+02 -.237E+03   0.283E+02 0.138E+02 0.960E+01
   -.161E+03 0.372E+03 -.305E+02   0.187E+03 -.389E+03 0.425E+02   -.259E+02 0.171E+02 -.121E+02
   -.366E+03 -.290E+03 -.499E+02   0.379E+03 0.316E+03 0.647E+02   -.122E+02 -.261E+02 -.149E+02
   0.379E+03 0.419E+02 0.475E+02   -.406E+03 -.640E+02 -.418E+02   0.278E+02 0.223E+02 -.578E+01
   -.194E+03 0.247E+03 0.158E+03   0.232E+03 -.252E+03 -.163E+03   -.378E+02 0.539E+01 0.501E+01
   0.443E+03 -.356E+02 -.182E+03   -.464E+03 0.344E+02 0.195E+03   0.207E+02 0.126E+01 -.136E+02
   -.131E+02 0.432E+03 -.104E+03   0.318E+02 -.450E+03 0.127E+03   -.188E+02 0.185E+02 -.228E+02
   0.821E+02 -.396E+03 0.105E+02   -.106E+03 0.412E+03 -.262E+02   0.235E+02 -.157E+02 0.158E+02
   -.378E+03 0.783E+02 0.170E+02   0.404E+03 -.650E+02 -.306E+02   -.258E+02 -.134E+02 0.136E+02
   0.210E+03 -.348E+03 -.202E+02   -.243E+03 0.363E+03 0.130E+02   0.323E+02 -.145E+02 0.716E+01
   0.505E+02 -.332E+03 0.122E+03   -.750E+02 0.345E+03 -.146E+03   0.244E+02 -.133E+02 0.232E+02
   -.307E+03 -.147E+03 -.229E+03   0.323E+03 0.180E+03 0.235E+03   -.168E+02 -.335E+02 -.619E+01
   -.378E+03 0.570E+02 -.558E+02   0.406E+03 -.391E+02 0.448E+02   -.277E+02 -.181E+02 0.111E+02
   0.338E+03 0.315E+03 -.141E+03   -.342E+03 -.346E+03 0.138E+03   0.343E+01 0.320E+02 0.253E+01
   0.582E+02 0.205E+03 0.132E+03   -.567E+02 -.210E+03 -.140E+03   -.154E+01 0.501E+01 0.873E+01
   0.237E+02 0.207E+03 0.199E+03   -.437E+02 -.198E+03 -.199E+03   0.201E+02 -.914E+01 -.297E+00
   -.101E+03 -.235E+03 -.388E+03   0.111E+03 0.243E+03 0.409E+03   -.103E+02 -.820E+01 -.202E+02
   -.741E+02 -.319E+03 -.383E+03   0.767E+02 0.333E+03 0.403E+03   -.254E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.321E+03   0.271E+02 -.166E+02 -.241E+02
   -.971E+01 0.191E+03 0.298E+03   -.148E+02 -.200E+03 -.322E+03   0.245E+02 0.835E+01 0.242E+02
   -.271E+02 -.220E+03 0.377E+03   0.334E+02 0.219E+03 -.408E+03   -.631E+01 0.184E+01 0.308E+02
   0.726E+02 0.248E+03 -.463E+03   -.778E+02 -.246E+03 0.494E+03   0.531E+01 -.240E+01 -.306E+02
   0.575E+02 0.321E+03 0.395E+03   -.604E+02 -.335E+03 -.412E+03   0.292E+01 0.135E+02 0.176E+02
   0.285E+03 0.103E+02 -.270E+03   -.293E+03 -.350E+02 0.293E+03   0.824E+01 0.249E+02 -.229E+02
   -.137E+03 -.125E+03 0.344E+03   0.156E+03 0.101E+03 -.365E+03   -.193E+02 0.238E+02 0.212E+02
   -.287E+03 -.257E+03 0.374E+03   0.311E+03 0.249E+03 -.401E+03   -.234E+02 0.792E+01 0.270E+02
   0.822E+01 -.206E+03 -.418E+03   0.162E+02 0.209E+03 0.444E+03   -.244E+02 -.319E+01 -.265E+02
   0.108E+03 0.398E+03 0.499E+03   -.117E+03 -.411E+03 -.523E+03   0.957E+01 0.130E+02 0.231E+02
   0.216E+03 -.469E+02 0.278E+03   -.213E+03 0.712E+02 -.293E+03   -.303E+01 -.245E+02 0.144E+02
   -.172E+03 0.431E+02 -.332E+03   0.170E+03 -.651E+02 0.356E+03   0.214E+01 0.222E+02 -.243E+02
   0.315E+03 -.100E+03 0.308E+03   -.311E+03 0.126E+03 -.322E+03   -.395E+01 -.261E+02 0.135E+02
   0.179E+03 0.951E+02 0.354E+03   -.176E+03 -.844E+02 -.373E+03   -.353E+01 -.109E+02 0.193E+02
   -.171E+03 0.161E+02 -.314E+03   0.162E+03 -.402E+02 0.328E+03   0.938E+01 0.243E+02 -.140E+02
   -.302E+03 0.932E+02 -.343E+03   0.301E+03 -.118E+03 0.356E+03   0.132E+01 0.248E+02 -.131E+02
   0.177E+03 -.380E+03 0.122E+02   -.186E+03 0.399E+03 -.845E+01   0.938E+01 -.197E+02 -.360E+01
   0.162E+03 -.442E+03 0.500E+02   -.167E+03 0.465E+03 -.533E+02   0.502E+01 -.223E+02 0.341E+01
   0.772E+02 0.214E+03 -.460E+02   -.756E+02 -.221E+03 0.232E+02   -.158E+01 0.778E+01 0.228E+02
   -.124E+03 0.810E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.568E+01 0.245E+01 0.416E+01
   0.198E+03 0.311E+03 -.121E+03   -.203E+03 -.312E+03 0.956E+02   0.519E+01 0.560E+00 0.254E+02
   0.349E+03 0.339E+03 0.974E+02   -.368E+03 -.354E+03 -.108E+03   0.184E+02 0.147E+02 0.103E+02
   -.330E+03 -.721E+02 -.300E+02   0.351E+03 0.846E+02 0.709E+01   -.218E+02 -.125E+02 0.229E+02
   -.443E+03 -.682E+02 -.890E+02   0.459E+03 0.787E+02 0.665E+02   -.160E+02 -.106E+02 0.226E+02
   0.127E+03 -.369E+03 -.940E+02   -.134E+03 0.386E+03 0.679E+02   0.669E+01 -.169E+02 0.262E+02
   0.303E+03 0.684E+02 0.454E+02   -.319E+03 -.817E+02 -.200E+02   0.155E+02 0.133E+02 -.255E+02
   -.898E+02 0.234E+03 0.279E+02   0.957E+02 -.240E+03 -.267E+01   -.594E+01 0.629E+01 -.254E+02
   0.432E+03 0.409E+02 0.139E+03   -.451E+03 -.474E+02 -.134E+03   0.196E+02 0.654E+01 -.586E+01
   0.317E+03 -.170E+02 0.641E+02   -.349E+03 0.195E+02 -.678E+02   0.319E+02 -.250E+01 0.377E+01
   -.262E+03 0.477E+03 -.795E+02   0.273E+03 -.502E+03 0.883E+02   -.109E+02 0.251E+02 -.881E+01
   -.239E+03 0.525E+03 -.836E+02   0.247E+03 -.546E+03 0.910E+02   -.866E+01 0.211E+02 -.748E+01
   -.185E+03 -.202E+03 0.760E+02   0.197E+03 0.206E+03 -.518E+02   -.124E+02 -.382E+01 -.243E+02
   -.175E+03 -.264E+03 0.787E+02   0.180E+03 0.279E+03 -.556E+02   -.491E+01 -.155E+02 -.231E+02
   -.136E+03 -.309E+03 0.129E+02   0.133E+03 0.306E+03 0.703E+01   0.248E+01 0.261E+01 -.200E+02
 -----------------------------------------------------------------------------------------------
   -.189E+02 -.164E+02 0.246E+02   0.236E-11 -.966E-12 0.604E-12   0.191E+02 0.167E+02 -.243E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02378      3.89902      4.15330         0.057815     -0.055823      0.195917
     -1.27588      2.56245     12.49052        -0.015371      0.022809     -0.151821
     12.26393      2.86664      1.46500        -0.034057      0.008005     -0.023986
      3.13569      7.72029      7.84736        -0.034922     -0.003631      0.010575
      4.06349      3.90129      6.25120        -0.050942      0.013033     -0.053660
     -1.22192     10.37879     10.95295         0.002342     -0.030941     -0.021711
      5.19691      9.19427      1.40094         0.077045     -0.140755      0.033404
      8.35823      1.46178      3.06578        -0.015891     -0.001656      0.044957
      8.67256      8.89724     12.78661        -0.035164      0.024832      0.022489
     -3.69674     11.37719     12.80156        -0.036448     -0.014876     -0.021157
      5.60180      8.83386     12.55474         0.005905     -0.019082      0.025552
      8.36786      9.21975      1.50385        -0.007214      0.028692     -0.000853
      1.51565      2.74328      1.63653         0.000136      0.008983      0.024678
     -1.36388      5.14127      7.68560         0.002026     -0.020101      0.002716
      9.87849      4.18770      3.21600        -0.065049      0.073460      0.023550
      5.36761      1.31871      3.07909        -0.032663     -0.009638     -0.017310
      1.75008      5.07386     10.99465        -0.015595     -0.002686      0.013372
      8.63987      1.18825      6.13892         0.012440      0.018004     -0.006822
     -1.37201     10.49922      7.89022        -0.010767     -0.018437      0.007299
      5.36044      6.78741      3.26257        -0.022796     -0.001409     -0.023450
      1.78805     10.48786     10.93671        -0.009239     -0.009088     -0.005426
     -2.71186      7.76077     10.84294        -0.001837     -0.020853      0.012116
      8.57441      6.49394      6.44042         0.011141      0.009591     -0.000808
     -1.33053      5.06142     10.91180        -0.078485     -0.097776      0.032859
      5.57085      1.33784      6.30973        -0.038109     -0.051994      0.204809
      5.51587      6.61343      6.46667        -0.107861     -0.134712      0.047313
     -2.91457      7.73729      7.70558         0.006564      0.037599     -0.011261
      3.80029      4.02242      3.15232        -0.031990      0.090527      0.027096
      3.21483      7.76552     11.00869         0.058398     -0.073001      0.031097
     10.19192      3.93163      6.34297         0.012239     -0.056456     -0.001556
      3.00833      0.05991      1.79669        -0.165404     -0.021910      0.092181
      1.73376      5.05800      7.74320         0.065072     -0.061663     -0.035843
      1.74657     10.33692      7.71777        -0.021774      0.078684     -0.110863
      1.80198      2.49711     12.61138        -0.022141     -0.082218     -0.042135
      8.39212      6.75086      3.22891        -0.200151      0.138366     -0.019157
     11.01938      0.02775     12.47461         0.322142      0.030717      0.060960
     10.72881      0.29835      1.31162         0.083000     -0.012533      0.035851
     11.96484      1.18834      1.45359        -0.046287     -0.059473     -0.001063
     -1.30779      8.75552     10.78647         0.029839      0.019391     -0.002199
      0.08779      5.25604     11.44420         0.027754      0.012725      0.020604
     -1.89526      6.69955      7.15952        -0.000438      0.015880     -0.016808
      2.28369      6.44781      7.27161         0.008823      0.030973     -0.004218
      7.01538      1.52273      6.74061        -0.071715      0.003475      0.008429
      5.20141     10.58103     12.24543        -0.093775      0.122326     -0.010700
      6.69466      9.69100      1.56339        -0.043471      0.064812     -0.001793
     -5.07488     10.36870     12.86485        -0.004212     -0.000870      0.013630
      8.51307      3.08455      3.13245         0.010210     -0.043101     -0.007224
      4.87435      5.21621      6.75246         0.085666      0.160132      0.007464
      4.70491      2.91471      2.65253         0.031672     -0.028795     -0.020349
      2.35962      8.90880     11.48974        -0.034794      0.056576      0.027640
      0.29403     10.10494      7.37684         0.057207     -0.002458     -0.016693
      9.21109      4.94807      6.94763        -0.030419      0.025469      0.021370
      0.28567      2.28086     12.19279         0.081500     -0.013222     -0.024077
      2.06246      1.21103      2.20053         0.045732     -0.085294     -0.015081
      6.97029      6.39418      2.73471         0.162301      0.001642      0.021584
     11.09504      3.56065      2.22784         0.075714     -0.062929     -0.076401
     -2.32458     10.91360     11.95673         0.011054     -0.011792     -0.000616
     -1.83434      3.66689     11.44199         0.021176      0.039195     -0.001813
     11.53568      4.01757      7.07533         0.012823     -0.019793     -0.012466
      4.67272      7.58698      7.35431         0.036346      0.003902     -0.012649
      4.92671      0.12475      6.93122         0.024980      0.110672     -0.065953
      4.67199      7.94870     11.31463        -0.034819     -0.030035     -0.015752
      4.71252      8.18031      2.54014         0.007743      0.082298     -0.010674
      4.22555      0.08615      2.72470         0.052983     -0.006224      0.022299
     -4.23074      7.60854      6.92697         0.007229      0.020837      0.009905
      2.32655      3.65656     11.76994         0.023448     -0.036875      0.007007
      2.41983      3.94906      2.54151         0.007973      0.007582     -0.020333
      3.02863     11.64026     11.46726        -0.156090     -0.009859     -0.115501
      8.74129      8.17362      2.88699        -0.031132     -0.071868      0.025007
      2.37687     11.48723      6.96501        -0.031632     -0.085898      0.043737
      2.63746      3.99368      7.08096        -0.041444      0.025428      0.034700
     -4.07182      8.21008     11.69859         0.007352     -0.002301     -0.015970
      9.50987      0.90009      1.96454         0.005941      0.038116     -0.015900
     -0.14258      2.93066      1.98246         0.029806      0.012267      0.032983
      0.24918     10.81373     11.48630         0.005493     -0.002748      0.022393
     -2.25994      6.11448     11.41080        -0.006815      0.022175      0.012825
      0.33841      4.91015      7.21543        -0.032309     -0.000167     -0.010761
      2.52116      9.05036      7.20537         0.006050     -0.007331     -0.020468
      4.76736      2.59193      6.85078         0.044545     -0.077063      0.017407
      7.20599      8.51578     12.22047         0.019046      0.009128     -0.017787
      4.20746     10.58388      1.68562        -0.076169      0.146673      0.007862
      2.53908      1.25736     12.24406        -0.029634      0.068757     -0.025254
      9.38119      5.75226      2.64257         0.093969     -0.070561     -0.046979
      6.90514      6.64918      7.02441         0.063019     -0.002962      0.029896
      6.94330      1.07417      2.46055         0.028079      0.004970     -0.011654
     -2.35551      9.12868      7.46026        -0.033633     -0.071951      0.004599
      2.69123      6.43013     11.50307         0.028763      0.055210      0.005749
      4.36490      5.39761      2.92574        -0.025814     -0.051584      0.004140
     11.74355      1.35938     12.18319        -0.086275     -0.157641     -0.002970
     -4.49308     10.43133      1.87866         0.066707      0.085849     -0.025677
      9.66104      2.52282      6.55001         0.027160      0.072772      0.015215
     -1.57412      2.98864     13.98124        -0.008246      0.022872      0.153930
     -1.41611     11.03937      9.47844         0.008191      0.010945      0.049320
     -1.29638      4.93298      9.40187         0.005924      0.000928     -0.034077
      3.06961      7.69919      9.43534         0.000104     -0.003840     -0.034519
      5.41011      1.34116      4.82137        -0.007338     -0.025641     -0.120488
      4.87878      8.59347     14.09984        -0.005840      0.030879     -0.023136
      3.49337      0.29650      0.37793         0.033269      0.027638     -0.060520
     10.43157      4.25395      4.87285         0.003269     -0.027183      0.040149
      5.33035      7.00627      5.03595        -0.005566      0.020232     -0.010610
     -3.18030      7.42649      9.16187        -0.005382     -0.005200     -0.026079
      1.86498      4.94574      9.23975         0.005652     -0.000821     -0.028133
      3.58615      3.84340      4.71936        -0.005329     -0.000459     -0.017721
     10.41724      0.14699     13.94788        -0.023732      0.001557      0.000342
      8.80658      8.38023      0.09015        -0.001339     -0.036699     -0.039674
      8.70663      0.79744      4.47296         0.006452      0.027719     -0.029991
      2.02682     10.44264      9.19610         0.004960      0.012439      0.048415
      1.83330      2.86798     14.08198        -0.012062     -0.006042     -0.012299
      8.39628      6.59209      4.75027         0.007389      0.002181     -0.026546
 -----------------------------------------------------------------------------------
    total drift:                                0.198615      0.395184      0.340406


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77941602 eV

  energy  without entropy=    -1005.77941602  energy(sigma->0) =    -1005.77941602
 
 d Force = 0.1637083E-02[ 0.480E-03, 0.279E-02]  d Energy = 0.8707807E-03 0.766E-03
 d Force =-0.5889945E+01[-0.586E+01,-0.592E+01]  d Ewald  =-0.5455449E+01-0.434E+00


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


    POTLOK:  cpu time      2.2624: real time      2.2678


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


 stress matrix after NEB project (eV)
      0.91308     -0.58517      0.12605
     -0.58356     -0.41115      0.68920
      0.12511      0.69008      1.61070
  FORCES: max atom, RMS     0.329294    0.093356
  FORCE total and by dimension    0.974666    0.322142
  Stress total and by dimension    2.294088    1.610705


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46723.62 KBytes
  max/ min on nodes  :       1765.49       1017.81

    ORTHCH:  cpu time      0.1605: real time      0.1609
    POTLOK:  cpu time      2.2386: real time      2.2439
    EDDIAG:  cpu time      0.4938: real time      0.4950
     LOOP+:  cpu time    173.6307: real time    174.1046


--------------------------------------- Ionic step       11  -------------------------------------------




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


    TRIAL :  cpu time      2.7720: real time      2.7785
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7789: real time      2.7855

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) : 0.1067658E-03  (-0.2115315E-01)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2205984 magnetization       0.0186059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.43678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72184863
  PAW double counting   =     84700.04218733   -92134.28764618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02123109
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77930796 eV

  energy without entropy =    -1005.77930796  energy(sigma->0) =    -1005.77930796


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




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


    TRIAL :  cpu time      2.9308: real time      2.9377
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9317: real time      2.9389

 eigenvalue-minimisations  :  3320
 total energy-change (2. order) :-0.4558426E-03  (-0.4558435E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2205984 magnetization       0.0186059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.43678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72184863
  PAW double counting   =     84700.04218733   -92134.28764618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02168694
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77976380 eV

  energy without entropy =    -1005.77976380  energy(sigma->0) =    -1005.77976380


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




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


    TRIAL :  cpu time      2.4496: real time      2.4554
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.4504: real time      2.4567

 eigenvalue-minimisations  :  2510
 total energy-change (2. order) :-0.3945774E-04  (-0.3945712E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2205984 magnetization       0.0186059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.43678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72184863
  PAW double counting   =     84700.04218733   -92134.28764618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02172639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77980326 eV

  energy without entropy =    -1005.77980326  energy(sigma->0) =    -1005.77980326


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    TRIAL :  cpu time      2.1067: real time      2.1117
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1075: real time      2.1144

 eigenvalue-minimisations  :  1900
 total energy-change (2. order) :-0.2925211E-05  (-0.2926200E-05)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2205984 magnetization       0.0186059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.43678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72184863
  PAW double counting   =     84700.04218733   -92134.28764618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02172932
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77980619 eV

  energy without entropy =    -1005.77980619  energy(sigma->0) =    -1005.77980619


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    TRIAL :  cpu time      1.7488: real time      1.7529
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      1.8908: real time      1.8954

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) :-0.8337520E-06  (-0.8330078E-06)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2215624 magnetization       0.0186695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.43678846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72184863
  PAW double counting   =     84700.04218733   -92134.28764618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.02173015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77980702 eV

  energy without entropy =    -1005.77980702  energy(sigma->0) =    -1005.77980702


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.7736: real time      1.7778
    TRIAL :  cpu time      1.8772: real time      1.8819
    CORREC:  cpu time      3.1996: real time      3.2082
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4467: real time      7.4660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9751770E-04  (-0.3089415E-05)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2216386 magnetization       0.0186657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.65279929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74186678
  PAW double counting   =     84699.32973986   -92133.47860165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.92243205
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77990454 eV

  energy without entropy =    -1005.77990454  energy(sigma->0) =    -1005.77990454


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4553
    SETDIJ:  cpu time      1.8029: real time      1.8075
    TRIAL :  cpu time      1.8859: real time      1.8910
    CORREC:  cpu time      3.2409: real time      3.2494
    EDDIAG:  cpu time      0.4927: real time      0.4941
    CHARGE:  cpu time      0.1381: real time      0.1384
    --------------------------------------------
      LOOP:  cpu time      8.0154: real time      8.0370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2288507E-05  (-0.6941143E-05)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2213648 magnetization       0.0186476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.76752472
  Ewald energy   TEWEN  =     -2923.84204452
  -Hartree energ DENC   =    -66671.66041965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74168899
  PAW double counting   =     84699.41646669   -92133.58126760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.89869706
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77990683 eV

  energy without entropy =    -1005.77990683  energy(sigma->0) =    -1005.77990683


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


  average scaling for gradient   0.8861


 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 -86.7142       2 -54.2236       3 -52.9137       4 -54.9452       5 -54.8962
       6 -50.7045       7 -52.0167       8 -52.7862       9 -50.2824      10-103.8813
      11-104.7556      12-104.0032      13-105.3972      14-106.1384      15-105.1997
      16-105.3827      17-106.4114      18-105.6405      19-105.0953      20-105.5861
      21-105.4825      22-104.1399      23-105.8690      24 -85.3370      25 -85.3414
      26 -86.3297      27 -84.5818      28 -85.4911      29 -85.5749      30 -84.9176
      31 -84.0027      32 -86.5085      33 -85.5107      34 -85.2166      35 -84.4300
      36 -86.1507      37 -86.4166      38-126.5271      39-122.8538      40-125.6771
      41-125.0819      42-127.3369      43-125.4552      44-125.6977      45-123.3900
      46-122.5149      47-124.9580      48-127.1863      49-125.5383      50-125.5388
      51-125.4493      52-125.1959      53-126.3691      54-124.5159      55-124.8901
      56-124.3285      57-122.6720      58-126.3664      59-125.2092      60-127.1225
      61-125.1987      62-125.3489      63-123.7871      64-124.4464      65-124.9193
      66-125.5117      67-125.3489      68-125.8914      69-124.3544      70-125.4855
      71-127.0352      72-122.5452      73-126.5882      74-124.2695      75-123.1167
      76-124.9792      77-126.2604      78-126.7592      79-126.5967      80-122.6854
      81-126.2457      82-124.8089      83-124.7498      84-126.0909      85-124.0892
      86-124.8689      87-125.7919      88-125.5121      89-126.9023      90-124.1925
      91-125.2190      92-125.7060      93-122.9755      94-125.6658      95-126.9811
      96-125.4524      97-123.6342      98-124.1834      99-125.1225     100-126.1234
     101-124.5383     102-126.5105     103-126.7617     104-127.4326     105-122.3196
     106-124.2550     107-125.6369     108-125.4216     109-125.0171
 
 
 
 E-fermi :   0.8356     XC(G=0):  -6.6112     alpha+bet : -6.0992

 Fermi energy:         0.8355951384

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8914      1.00000
      2    -140.8561      1.00000
      3    -140.1703      1.00000
      4    -138.8483      1.00000
      5    -138.7276      1.00000
      6    -137.9520      1.00000
      7    -136.6380      1.00000
      8    -136.2147      1.00000
      9    -114.0525      1.00000
     10    -107.2355      1.00000
     11    -106.9625      1.00000
     12    -106.6923      1.00000
     13    -106.4665      1.00000
     14    -106.4094      1.00000
     15    -106.3037      1.00000
     16    -106.2209      1.00000
     17    -106.2044      1.00000
     18    -106.0243      1.00000
     19    -105.9197      1.00000
     20    -105.5778      1.00000
     21    -104.9641      1.00000
     22    -104.8263      1.00000
     23    -104.7034      1.00000
     24     -95.1298      1.00000
     25     -95.1137      1.00000
     26     -95.0962      1.00000
     27     -95.0882      1.00000
     28     -95.0763      1.00000
     29     -95.0545      1.00000
     30     -94.4076      1.00000
     31     -94.3928      1.00000
     32     -94.3637      1.00000
     33     -93.1195      1.00000
     34     -93.0595      1.00000
     35     -93.0068      1.00000
     36     -93.0056      1.00000
     37     -92.9272      1.00000
     38     -92.8931      1.00000
     39     -92.2419      1.00000
     40     -92.1333      1.00000
     41     -92.1256      1.00000
     42     -90.8619      1.00000
     43     -90.8514      1.00000
     44     -90.8437      1.00000
     45     -90.4344      1.00000
     46     -90.4283      1.00000
     47     -90.4191      1.00000
     48     -69.9923      1.00000
     49     -69.9781      1.00000
     50     -69.9075      1.00000
     51     -66.9923      1.00000
     52     -66.9595      1.00000
     53     -66.9416      1.00000
     54     -66.7224      1.00000
     55     -66.6789      1.00000
     56     -66.6727      1.00000
     57     -66.4469      1.00000
     58     -66.4169      1.00000
     59     -66.4005      1.00000
     60     -66.2196      1.00000
     61     -66.1947      1.00000
     62     -66.1799      1.00000
     63     -66.1693      1.00000
     64     -66.1428      1.00000
     65     -66.0929      1.00000
     66     -66.0630      1.00000
     67     -66.0595      1.00000
     68     -65.9755      1.00000
     69     -65.9730      1.00000
     70     -65.9687      1.00000
     71     -65.9576      1.00000
     72     -65.9383      1.00000
     73     -65.9226      1.00000
     74     -65.8862      1.00000
     75     -65.7640      1.00000
     76     -65.7524      1.00000
     77     -65.7402      1.00000
     78     -65.6823      1.00000
     79     -65.6566      1.00000
     80     -65.6032      1.00000
     81     -65.3597      1.00000
     82     -65.3175      1.00000
     83     -65.2395      1.00000
     84     -64.7364      1.00000
     85     -64.7023      1.00000
     86     -64.6359      1.00000
     87     -64.5922      1.00000
     88     -64.5567      1.00000
     89     -64.5141      1.00000
     90     -64.4784      1.00000
     91     -64.4346      1.00000
     92     -64.3812      1.00000
     93     -26.0727      1.00000
     94     -26.0390      1.00000
     95     -25.6498      1.00000
     96     -25.1959      1.00000
     97     -25.0748      1.00000
     98     -24.9715      1.00000
     99     -24.9019      1.00000
    100     -24.8439      1.00000
    101     -24.7397      1.00000
    102     -24.5514      1.00000
    103     -24.1992      1.00000
    104     -24.1685      1.00000
    105     -23.8481      1.00000
    106     -23.8229      1.00000
    107     -23.8014      1.00000
    108     -23.6844      1.00000
    109     -23.5920      1.00000
    110     -23.4264      1.00000
    111     -23.4189      1.00000
    112     -23.2434      1.00000
    113     -23.2303      1.00000
    114     -23.1988      1.00000
    115     -23.0994      1.00000
    116     -23.0568      1.00000
    117     -22.9884      1.00000
    118     -22.9365      1.00000
    119     -22.8598      1.00000
    120     -22.8468      1.00000
    121     -22.8040      1.00000
    122     -22.5694      1.00000
    123     -22.5430      1.00000
    124     -22.4051      1.00000
    125     -22.3746      1.00000
    126     -22.2716      1.00000
    127     -22.2353      1.00000
    128     -22.2128      1.00000
    129     -22.1803      1.00000
    130     -22.1245      1.00000
    131     -22.0898      1.00000
    132     -22.0481      1.00000
    133     -21.9931      1.00000
    134     -21.9270      1.00000
    135     -21.9189      1.00000
    136     -21.8180      1.00000
    137     -21.8142      1.00000
    138     -21.7818      1.00000
    139     -21.7254      1.00000
    140     -21.5914      1.00000
    141     -21.5118      1.00000
    142     -21.4719      1.00000
    143     -21.4157      1.00000
    144     -21.3929      1.00000
    145     -21.2258      1.00000
    146     -21.2166      1.00000
    147     -21.0891      1.00000
    148     -21.0039      1.00000
    149     -20.9206      1.00000
    150     -20.8493      1.00000
    151     -20.7049      1.00000
    152     -20.6872      1.00000
    153     -20.5271      1.00000
    154     -20.3713      1.00000
    155     -20.2863      1.00000
    156     -19.9564      1.00000
    157     -19.8587      1.00000
    158     -19.6085      1.00000
    159     -19.2149      1.00000
    160     -19.0290      1.00000
    161     -18.9042      1.00000
    162     -18.7780      1.00000
    163     -18.6484      1.00000
    164     -18.5006      1.00000
    165     -14.6112      1.00000
    166     -14.5500      1.00000
    167     -13.7017      1.00000
    168     -13.4273      1.00000
    169     -13.3243      1.00000
    170     -12.7106      1.00000
    171     -12.5258      1.00000
    172     -12.4262      1.00000
    173     -12.3732      1.00000
    174     -12.1099      1.00000
    175     -11.7633      1.00000
    176     -11.7060      1.00000
    177     -11.5852      1.00000
    178     -11.3877      1.00000
    179     -11.2597      1.00000
    180     -11.1585      1.00000
    181     -11.0932      1.00000
    182     -10.9736      1.00000
    183     -10.7840      1.00000
    184     -10.7284      1.00000
    185     -10.5923      1.00000
    186     -10.4788      1.00000
    187     -10.3347      1.00000
    188     -10.2123      1.00000
    189     -10.0919      1.00000
    190     -10.0717      1.00000
    191      -9.9405      1.00000
    192      -9.8819      1.00000
    193      -9.8290      1.00000
    194      -9.7726      1.00000
    195      -9.7414      1.00000
    196      -9.6920      1.00000
    197      -9.5996      1.00000
    198      -9.4570      1.00000
    199      -9.3969      1.00000
    200      -9.3399      1.00000
    201      -9.2384      1.00000
    202      -9.1469      1.00000
    203      -9.0266      1.00000
    204      -8.9224      1.00000
    205      -8.9082      1.00000
    206      -8.8333      1.00000
    207      -8.8190      1.00000
    208      -8.7521      1.00000
    209      -8.7125      1.00000
    210      -8.6140      1.00000
    211      -8.5747      1.00000
    212      -8.5002      1.00000
    213      -8.4758      1.00000
    214      -8.4292      1.00000
    215      -8.3470      1.00000
    216      -8.2845      1.00000
    217      -8.2429      1.00000
    218      -8.1468      1.00000
    219      -8.0414      1.00000
    220      -8.0111      1.00000
    221      -7.9658      1.00000
    222      -7.9523      1.00000
    223      -7.8522      1.00000
    224      -7.8023      1.00000
    225      -7.7039      1.00000
    226      -7.6891      1.00000
    227      -7.6112      1.00000
    228      -7.5181      1.00000
    229      -7.4438      1.00000
    230      -7.4116      1.00000
    231      -7.3780      1.00000
    232      -7.3382      1.00000
    233      -7.3236      1.00000
    234      -7.2528      1.00000
    235      -7.1419      1.00000
    236      -7.1247      1.00000
    237      -7.0954      1.00000
    238      -6.9780      1.00000
    239      -6.9051      1.00000
    240      -6.8412      1.00000
    241      -6.8010      1.00000
    242      -6.7594      1.00000
    243      -6.7528      1.00000
    244      -6.7257      1.00000
    245      -6.6956      1.00000
    246      -6.6535      1.00000
    247      -6.5839      1.00000
    248      -6.5557      1.00000
    249      -6.5190      1.00000
    250      -6.4621      1.00000
    251      -6.4270      1.00000
    252      -6.3414      1.00000
    253      -6.3050      1.00000
    254      -6.2871      1.00000
    255      -6.2609      1.00000
    256      -6.2195      1.00000
    257      -6.1656      1.00000
    258      -6.1551      1.00000
    259      -6.1141      1.00000
    260      -6.0675      1.00000
    261      -6.0530      1.00000
    262      -6.0094      1.00000
    263      -6.0045      1.00000
    264      -5.9800      1.00000
    265      -5.9552      1.00000
    266      -5.9259      1.00000
    267      -5.8737      1.00000
    268      -5.8577      1.00000
    269      -5.8230      1.00000
    270      -5.8041      1.00000
    271      -5.7439      1.00000
    272      -5.7065      1.00000
    273      -5.6980      1.00000
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    520       9.7294      0.00000
 Fermi energy:         0.8355951384

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8914      1.00000
      2    -140.8549      1.00000
      3    -140.1703      1.00000
      4    -138.8482      1.00000
      5    -138.7274      1.00000
      6    -137.9520      1.00000
      7    -136.6380      1.00000
      8    -136.2147      1.00000
      9    -114.0360      1.00000
     10    -107.2355      1.00000
     11    -106.9625      1.00000
     12    -106.6923      1.00000
     13    -106.4665      1.00000
     14    -106.4094      1.00000
     15    -106.3037      1.00000
     16    -106.2209      1.00000
     17    -106.2045      1.00000
     18    -106.0243      1.00000
     19    -105.9196      1.00000
     20    -105.5778      1.00000
     21    -104.9641      1.00000
     22    -104.8263      1.00000
     23    -104.7034      1.00000
     24     -95.1298      1.00000
     25     -95.1137      1.00000
     26     -95.0945      1.00000
     27     -95.0882      1.00000
     28     -95.0754      1.00000
     29     -95.0540      1.00000
     30     -94.4076      1.00000
     31     -94.3928      1.00000
     32     -94.3637      1.00000
     33     -93.1194      1.00000
     34     -93.0594      1.00000
     35     -93.0067      1.00000
     36     -93.0055      1.00000
     37     -92.9268      1.00000
     38     -92.8930      1.00000
     39     -92.2419      1.00000
     40     -92.1333      1.00000
     41     -92.1256      1.00000
     42     -90.8619      1.00000
     43     -90.8514      1.00000
     44     -90.8437      1.00000
     45     -90.4344      1.00000
     46     -90.4283      1.00000
     47     -90.4191      1.00000
     48     -69.9704      1.00000
     49     -69.9438      1.00000
     50     -69.8754      1.00000
     51     -66.9923      1.00000
     52     -66.9595      1.00000
     53     -66.9416      1.00000
     54     -66.7224      1.00000
     55     -66.6789      1.00000
     56     -66.6727      1.00000
     57     -66.4470      1.00000
     58     -66.4169      1.00000
     59     -66.4005      1.00000
     60     -66.2196      1.00000
     61     -66.1947      1.00000
     62     -66.1800      1.00000
     63     -66.1693      1.00000
     64     -66.1429      1.00000
     65     -66.0928      1.00000
     66     -66.0630      1.00000
     67     -66.0595      1.00000
     68     -65.9756      1.00000
     69     -65.9730      1.00000
     70     -65.9687      1.00000
     71     -65.9576      1.00000
     72     -65.9384      1.00000
     73     -65.9226      1.00000
     74     -65.8863      1.00000
     75     -65.7639      1.00000
     76     -65.7524      1.00000
     77     -65.7402      1.00000
     78     -65.6823      1.00000
     79     -65.6566      1.00000
     80     -65.6032      1.00000
     81     -65.3597      1.00000
     82     -65.3175      1.00000
     83     -65.2395      1.00000
     84     -64.7364      1.00000
     85     -64.7023      1.00000
     86     -64.6359      1.00000
     87     -64.5922      1.00000
     88     -64.5566      1.00000
     89     -64.5141      1.00000
     90     -64.4784      1.00000
     91     -64.4346      1.00000
     92     -64.3812      1.00000
     93     -26.0722      1.00000
     94     -26.0345      1.00000
     95     -25.6421      1.00000
     96     -25.1938      1.00000
     97     -25.0743      1.00000
     98     -24.9587      1.00000
     99     -24.9015      1.00000
    100     -24.8438      1.00000
    101     -24.7267      1.00000
    102     -24.5513      1.00000
    103     -24.1967      1.00000
    104     -24.1609      1.00000
    105     -23.8446      1.00000
    106     -23.8183      1.00000
    107     -23.8007      1.00000
    108     -23.6736      1.00000
    109     -23.5878      1.00000
    110     -23.4243      1.00000
    111     -23.4184      1.00000
    112     -23.2347      1.00000
    113     -23.2294      1.00000
    114     -23.1983      1.00000
    115     -23.0972      1.00000
    116     -23.0564      1.00000
    117     -22.9731      1.00000
    118     -22.9304      1.00000
    119     -22.8596      1.00000
    120     -22.8343      1.00000
    121     -22.7860      1.00000
    122     -22.5694      1.00000
    123     -22.5429      1.00000
    124     -22.4049      1.00000
    125     -22.3744      1.00000
    126     -22.2652      1.00000
    127     -22.2309      1.00000
    128     -22.2047      1.00000
    129     -22.1780      1.00000
    130     -22.1169      1.00000
    131     -22.0887      1.00000
    132     -22.0385      1.00000
    133     -21.9875      1.00000
    134     -21.9264      1.00000
    135     -21.9146      1.00000
    136     -21.8129      1.00000
    137     -21.7990      1.00000
    138     -21.7758      1.00000
    139     -21.7253      1.00000
    140     -21.5561      1.00000
    141     -21.5090      1.00000
    142     -21.4648      1.00000
    143     -21.4060      1.00000
    144     -21.3857      1.00000
    145     -21.2239      1.00000
    146     -21.2127      1.00000
    147     -21.0883      1.00000
    148     -21.0025      1.00000
    149     -20.9196      1.00000
    150     -20.8491      1.00000
    151     -20.6985      1.00000
    152     -20.6672      1.00000
    153     -20.5210      1.00000
    154     -20.3676      1.00000
    155     -20.2863      1.00000
    156     -19.9562      1.00000
    157     -19.8586      1.00000
    158     -19.6083      1.00000
    159     -19.2149      1.00000
    160     -19.0289      1.00000
    161     -18.9042      1.00000
    162     -18.7780      1.00000
    163     -18.6484      1.00000
    164     -18.5005      1.00000
    165     -14.6090      1.00000
    166     -14.5465      1.00000
    167     -13.6962      1.00000
    168     -13.4255      1.00000
    169     -13.3200      1.00000
    170     -12.7067      1.00000
    171     -12.5233      1.00000
    172     -12.4237      1.00000
    173     -12.3662      1.00000
    174     -12.1095      1.00000
    175     -11.7600      1.00000
    176     -11.7039      1.00000
    177     -11.5837      1.00000
    178     -11.3834      1.00000
    179     -11.2566      1.00000
    180     -11.1566      1.00000
    181     -11.0889      1.00000
    182     -10.9691      1.00000
    183     -10.7826      1.00000
    184     -10.7238      1.00000
    185     -10.5890      1.00000
    186     -10.4772      1.00000
    187     -10.3335      1.00000
    188     -10.2080      1.00000
    189     -10.0868      1.00000
    190     -10.0704      1.00000
    191      -9.9355      1.00000
    192      -9.8799      1.00000
    193      -9.8260      1.00000
    194      -9.7707      1.00000
    195      -9.7384      1.00000
    196      -9.6907      1.00000
    197      -9.5989      1.00000
    198      -9.4553      1.00000
    199      -9.3948      1.00000
    200      -9.3376      1.00000
    201      -9.2331      1.00000
    202      -9.1407      1.00000
    203      -9.0262      1.00000
    204      -8.9206      1.00000
    205      -8.9060      1.00000
    206      -8.8287      1.00000
    207      -8.8157      1.00000
    208      -8.7480      1.00000
    209      -8.7104      1.00000
    210      -8.6088      1.00000
    211      -8.5725      1.00000
    212      -8.4922      1.00000
    213      -8.4653      1.00000
    214      -8.4245      1.00000
    215      -8.3421      1.00000
    216      -8.2805      1.00000
    217      -8.2406      1.00000
    218      -8.1390      1.00000
    219      -8.0408      1.00000
    220      -8.0092      1.00000
    221      -7.9649      1.00000
    222      -7.9503      1.00000
    223      -7.8473      1.00000
    224      -7.7998      1.00000
    225      -7.7019      1.00000
    226      -7.6622      1.00000
    227      -7.6062      1.00000
    228      -7.5131      1.00000
    229      -7.4395      1.00000
    230      -7.4100      1.00000
    231      -7.3617      1.00000
    232      -7.3306      1.00000
    233      -7.3205      1.00000
    234      -7.2369      1.00000
    235      -7.1410      1.00000
    236      -7.1193      1.00000
    237      -7.0937      1.00000
    238      -6.9720      1.00000
    239      -6.9003      1.00000
    240      -6.8321      1.00000
    241      -6.7948      1.00000
    242      -6.7571      1.00000
    243      -6.7477      1.00000
    244      -6.7204      1.00000
    245      -6.6866      1.00000
    246      -6.6400      1.00000
    247      -6.5807      1.00000
    248      -6.5520      1.00000
    249      -6.5182      1.00000
    250      -6.4584      1.00000
    251      -6.4162      1.00000
    252      -6.3383      1.00000
    253      -6.2925      1.00000
    254      -6.2763      1.00000
    255      -6.2475      1.00000
    256      -6.2156      1.00000
    257      -6.1622      1.00000
    258      -6.1529      1.00000
    259      -6.1057      1.00000
    260      -6.0612      1.00000
    261      -6.0501      1.00000
    262      -6.0037      1.00000
    263      -5.9973      1.00000
    264      -5.9747      1.00000
    265      -5.9494      1.00000
    266      -5.9148      1.00000
    267      -5.8658      1.00000
    268      -5.8453      1.00000
    269      -5.8174      1.00000
    270      -5.7992      1.00000
    271      -5.7348      1.00000
    272      -5.6971      1.00000
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    275      -5.6280      1.00000
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    277      -5.5658      1.00000
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    280      -5.5168      1.00000
    281      -5.4538      1.00000
    282      -5.4205      1.00000
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    285      -5.3491      1.00000
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    288      -5.2541      1.00000
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    290      -5.2108      1.00000
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    294      -5.1255      1.00000
    295      -5.0981      1.00000
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    297      -5.0357      1.00000
    298      -5.0113      1.00000
    299      -4.9958      1.00000
    300      -4.9790      1.00000
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    320      -4.4072      1.00000
    321      -4.3950      1.00000
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    333      -3.9689      1.00000
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    338      -3.8152      1.00000
    339      -3.7985      1.00000
    340      -3.7690      1.00000
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    342      -3.7325      1.00000
    343      -3.7139      1.00000
    344      -3.6602      1.00000
    345      -3.6119      1.00000
    346      -3.5830      1.00000
    347      -3.5456      1.00000
    348      -3.5397      1.00000
    349      -3.4978      1.00000
    350      -3.4307      1.00000
    351      -3.3197      1.00000
    352      -3.2972      1.00000
    353      -3.2729      1.00000
    354      -3.2335      1.00000
    355      -3.1990      1.00000
    356      -3.1771      1.00000
    357      -3.1637      1.00000
    358      -3.1496      1.00000
    359      -3.0812      1.00000
    360      -3.0155      1.00000
    361      -2.9471      1.00000
    362      -2.9231      1.00000
    363      -2.8801      1.00000
    364      -2.8553      1.00000
    365      -2.7815      1.00000
    366      -2.7770      1.00000
    367      -2.7157      1.00000
    368      -2.6865      1.00000
    369      -2.5721      1.00000
    370      -2.5404      1.00000
    371      -2.5001      1.00000
    372      -2.3343      1.00000
    373      -2.2910      1.00000
    374      -2.1617      1.00000
    375      -1.7904      1.00000
    376      -1.6762      1.00000
    377      -1.6293      1.00000
    378      -1.4554      1.00000
    379      -1.3077      1.00000
    380      -1.1555      1.00000
    381      -0.5187      1.00000
    382      -0.5002      1.00000
    383      -0.4558      1.00000
    384      -0.3523      1.00000
    385      -0.1580      1.00000
    386       2.0337      0.00000
    387       3.4246      0.00000
    388       4.0754      0.00000
    389       4.4421      0.00000
    390       4.5527      0.00000
    391       4.6156      0.00000
    392       4.6653      0.00000
    393       4.8263      0.00000
    394       5.0626      0.00000
    395       5.1793      0.00000
    396       5.2425      0.00000
    397       5.2966      0.00000
    398       5.3989      0.00000
    399       5.4130      0.00000
    400       5.5227      0.00000
    401       5.5673      0.00000
    402       5.6393      0.00000
    403       5.6559      0.00000
    404       5.7020      0.00000
    405       5.7630      0.00000
    406       5.7843      0.00000
    407       5.8217      0.00000
    408       5.8444      0.00000
    409       5.9818      0.00000
    410       6.0021      0.00000
    411       6.0439      0.00000
    412       6.0685      0.00000
    413       6.0889      0.00000
    414       6.1863      0.00000
    415       6.2472      0.00000
    416       6.2939      0.00000
    417       6.3293      0.00000
    418       6.3620      0.00000
    419       6.4346      0.00000
    420       6.4475      0.00000
    421       6.4857      0.00000
    422       6.5733      0.00000
    423       6.5899      0.00000
    424       6.6091      0.00000
    425       6.6451      0.00000
    426       6.6592      0.00000
    427       6.7858      0.00000
    428       6.8306      0.00000
    429       6.8654      0.00000
    430       6.8805      0.00000
    431       6.9121      0.00000
    432       6.9540      0.00000
    433       7.0539      0.00000
    434       7.0647      0.00000
    435       7.1116      0.00000
    436       7.1321      0.00000
    437       7.1846      0.00000
    438       7.2109      0.00000
    439       7.2260      0.00000
    440       7.2626      0.00000
    441       7.3019      0.00000
    442       7.3185      0.00000
    443       7.3629      0.00000
    444       7.3947      0.00000
    445       7.4151      0.00000
    446       7.4311      0.00000
    447       7.4801      0.00000
    448       7.5025      0.00000
    449       7.5195      0.00000
    450       7.5382      0.00000
    451       7.5597      0.00000
    452       7.6213      0.00000
    453       7.6461      0.00000
    454       7.6650      0.00000
    455       7.6751      0.00000
    456       7.7105      0.00000
    457       7.7155      0.00000
    458       7.7587      0.00000
    459       7.7686      0.00000
    460       7.8273      0.00000
    461       7.8452      0.00000
    462       7.9050      0.00000
    463       7.9061      0.00000
    464       7.9324      0.00000
    465       7.9660      0.00000
    466       7.9792      0.00000
    467       8.0202      0.00000
    468       8.0423      0.00000
    469       8.0618      0.00000
    470       8.1041      0.00000
    471       8.1267      0.00000
    472       8.1383      0.00000
    473       8.1734      0.00000
    474       8.1940      0.00000
    475       8.2340      0.00000
    476       8.2574      0.00000
    477       8.2821      0.00000
    478       8.3219      0.00000
    479       8.3547      0.00000
    480       8.3660      0.00000
    481       8.4131      0.00000
    482       8.4343      0.00000
    483       8.4595      0.00000
    484       8.4874      0.00000
    485       8.5250      0.00000
    486       8.5338      0.00000
    487       8.5816      0.00000
    488       8.6128      0.00000
    489       8.6177      0.00000
    490       8.6670      0.00000
    491       8.7014      0.00000
    492       8.7490      0.00000
    493       8.7877      0.00000
    494       8.8256      0.00000
    495       8.8622      0.00000
    496       8.8854      0.00000
    497       8.9144      0.00000
    498       8.9516      0.00000
    499       8.9600      0.00000
    500       9.0169      0.00000
    501       9.0406      0.00000
    502       9.0834      0.00000
    503       9.1595      0.00000
    504       9.1732      0.00000
    505       9.1850      0.00000
    506       9.2026      0.00000
    507       9.2195      0.00000
    508       9.2600      0.00000
    509       9.2730      0.00000
    510       9.3123      0.00000
    511       9.4152      0.00000
    512       9.4353      0.00000
    513       9.4718      0.00000
    514       9.4984      0.00000
    515       9.5223      0.00000
    516       9.5698      0.00000
    517       9.5880      0.00000
    518       9.6063      0.00000
    519       9.6521      0.00000
    520       9.7350      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.951  16.073 -16.312  -0.018   0.002   0.030  -0.016   0.003
 16.073   3.727  -6.572   0.000  -0.007   0.001  -0.000  -0.008
-16.312  -6.572  15.436  -0.001   0.005   0.001  -0.000  -0.004
 -0.018   0.000  -0.001 -73.318   0.002  -0.032 -63.924   0.004
  0.002  -0.007   0.005   0.002 -73.273  -0.022   0.004 -63.883
  0.030   0.001   0.001  -0.032  -0.022 -73.302  -0.029  -0.022
 -0.016  -0.000  -0.000 -63.924   0.004  -0.029 -55.787   0.004
  0.003  -0.008  -0.004   0.004 -63.883  -0.022   0.004 -55.751
  0.026   0.003   0.005  -0.029  -0.022 -63.907  -0.026  -0.021
 -0.001   0.007  -0.009   8.558  -0.009   0.001   4.995  -0.013
  0.035   0.017  -0.058  -0.009   8.557   0.014  -0.013   4.991
 -0.009  -0.017   0.040   0.001   0.014   8.542   0.008   0.022
 -0.038  -0.003  -0.017   0.017   0.000  -0.016   0.016   0.002
  0.005   0.005   0.008   0.014  -0.012   0.000   0.011  -0.011
  0.023  -0.001  -0.005   0.008   0.015  -0.010   0.007   0.013
 -0.029  -0.009  -0.015   0.000   0.015   0.016   0.002   0.015
  0.011   0.005   0.005   0.009   0.001   0.016   0.006  -0.000
  0.007  -0.004   0.064  -0.004   0.008  -0.004  -0.002   0.006
  0.014   0.000  -0.045  -0.018   0.005   0.008  -0.019   0.004
 -0.021   0.000   0.009  -0.004  -0.013   0.004  -0.003  -0.016
 -0.012  -0.001   0.086   0.008  -0.002  -0.029   0.006  -0.001
  0.008  -0.000  -0.040  -0.016  -0.005  -0.005  -0.012  -0.004
  0.015   0.026  -0.017  -0.012  -0.013   0.021  -0.014  -0.014
 -0.026  -0.017   0.010   0.024   0.003  -0.013   0.025   0.004
  0.014   0.001   0.003  -0.001   0.016   0.006  -0.002   0.016
  0.040   0.034  -0.024  -0.013  -0.011   0.038  -0.014  -0.014
 -0.021  -0.015   0.011   0.016   0.007  -0.010   0.016   0.007
 -0.009  -0.002   0.024   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.002   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.003   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000   0.000   0.009  -0.001   0.006   0.006  -0.000
  0.012   0.013   0.002  -0.004   0.005   0.017  -0.007   0.004
 -0.007  -0.010  -0.004   0.011   0.011   0.005   0.014   0.013
 -0.001  -0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.007
 -0.004  -0.006  -0.003   0.001  -0.020  -0.009   0.002  -0.017
  0.002   0.000  -0.005  -0.008   0.020  -0.006  -0.008   0.022
  0.003   0.005   0.004   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.022   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.916  16.058 -16.330  -0.027  -0.008   0.044  -0.024  -0.008
 16.058   3.749  -6.501   0.005  -0.002  -0.005   0.005  -0.001
-16.330  -6.501  15.832  -0.021  -0.030   0.039  -0.011  -0.016
 -0.027   0.005  -0.021 -73.295  -0.006  -0.011 -63.909  -0.001
 -0.008  -0.002  -0.030  -0.006 -73.254   0.003  -0.001 -63.872
  0.044  -0.005   0.039  -0.011   0.003 -73.295  -0.015  -0.005
 -0.024   0.005  -0.011 -63.909  -0.001  -0.015 -55.775   0.002
 -0.008  -0.001  -0.016  -0.001 -63.872  -0.005   0.002 -55.742
  0.040  -0.006   0.021  -0.015  -0.005 -63.903  -0.018  -0.010
 -0.025  -0.002   0.026   8.541  -0.041   0.052   4.990  -0.046
 -0.003   0.006   0.034  -0.041   8.538   0.073  -0.046   4.982
  0.033  -0.003  -0.044   0.052   0.073   8.479   0.059   0.082
 -0.016  -0.028   0.031   0.021   0.009  -0.029   0.016   0.009
 -0.003   0.021  -0.022   0.011  -0.017   0.009   0.012  -0.013
  0.025  -0.007   0.007   0.009   0.019  -0.011   0.007   0.019
 -0.003  -0.038   0.040   0.009   0.022   0.001   0.009   0.017
  0.002   0.016  -0.016   0.003  -0.005   0.020   0.000  -0.004
 -0.035   0.013   0.073  -0.017  -0.004   0.018  -0.017  -0.003
  0.037  -0.010  -0.053  -0.009   0.016  -0.004  -0.007   0.014
 -0.029   0.005   0.015  -0.007  -0.013   0.008  -0.007  -0.009
 -0.060   0.018   0.096  -0.004  -0.020  -0.003  -0.003  -0.018
  0.025  -0.007  -0.043  -0.011   0.003  -0.017  -0.010   0.002
  0.081   0.041  -0.021   0.035   0.003  -0.020   0.032   0.002
 -0.065  -0.028   0.013  -0.017  -0.025   0.003  -0.016  -0.023
  0.028   0.004  -0.000   0.012  -0.017  -0.018   0.011  -0.017
  0.116   0.054  -0.026   0.003   0.039  -0.022   0.002   0.037
 -0.050  -0.024   0.012   0.025  -0.002   0.035   0.025  -0.002
 -0.007  -0.002   0.011   0.013   0.006  -0.025   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.017
  0.000  -0.000  -0.002   0.003   0.012   0.002   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.006   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.023   0.002   0.002  -0.017
 -0.002  -0.001  -0.000  -0.005   0.013  -0.023  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.008   0.013  -0.000
  0.014   0.006   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.038   0.042   0.046
 -0.000  -0.001  -0.000  -0.014  -0.012   0.000  -0.013  -0.017
 -0.005   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.000   0.030  -0.018  -0.001   0.039
  0.004  -0.001   0.002  -0.003  -0.022   0.035   0.001  -0.025
  0.001   0.001   0.000  -0.024  -0.000  -0.008  -0.030  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.003   1.111  -0.000   0.032  -0.163   0.043  -0.034   0.175  -0.046   0.000  -0.006   0.003   0.171  -0.115   0.008   0.222
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.032   0.001   2.300   0.231  -0.325  -0.337  -0.247   0.348   0.010   0.006  -0.009   0.048  -0.046   0.016   0.058
 -0.000  -0.163   0.002   0.231   2.472  -0.458  -0.247  -0.520   0.491   0.006   0.015  -0.013   0.039  -0.010  -0.013   0.038
  0.001   0.043  -0.003  -0.325  -0.458   2.725   0.348   0.491  -0.793  -0.009  -0.013   0.022  -0.107   0.059  -0.041  -0.099
  0.001  -0.034  -0.001  -0.337  -0.247   0.348   0.382   0.265  -0.372  -0.010  -0.007   0.010  -0.052   0.050  -0.017  -0.063
  0.000   0.175  -0.002  -0.247  -0.520   0.491   0.265   0.576  -0.525  -0.007  -0.015   0.014  -0.043   0.011   0.013  -0.041
 -0.001  -0.046   0.002   0.348   0.491  -0.793  -0.372  -0.525   0.870   0.010   0.014  -0.022   0.116  -0.064   0.044   0.107
  0.000   0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.015  -0.013  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.013   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.003
  0.001   0.171  -0.000   0.048   0.039  -0.107  -0.052  -0.043   0.116   0.001   0.002  -0.004   1.967   0.021  -0.001  -0.037
 -0.000  -0.115   0.000  -0.046  -0.010   0.059   0.050   0.011  -0.064  -0.001  -0.000   0.002   0.021   1.988   0.003   0.025
 -0.000   0.008   0.000   0.016  -0.013  -0.041  -0.017   0.013   0.044   0.000   0.001  -0.001  -0.001   0.003   2.000  -0.005
  0.001   0.222  -0.001   0.058   0.038  -0.099  -0.063  -0.041   0.107   0.002   0.001  -0.003  -0.037   0.025  -0.005   1.950
 -0.000  -0.098   0.000  -0.090  -0.019   0.035   0.098   0.020  -0.038  -0.003  -0.001   0.001   0.015  -0.008   0.001   0.027
  0.000  -0.021  -0.000  -0.024  -0.022   0.039   0.026   0.023  -0.042  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.020   0.025   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.007   0.000   0.013   0.008  -0.001  -0.014  -0.000   0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.029  -0.000  -0.022  -0.032   0.045   0.024   0.035  -0.049  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.012  -0.025  -0.011  -0.013   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001   0.000  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.024   0.011   0.012  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.002   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.001  -0.002
  0.000  -0.001  -0.000  -0.001  -0.007   0.001   0.000   0.005  -0.001  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.013  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.001   0.014  -0.001  -0.001  -0.009   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.021   0.007   0.012  -0.017  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.613  -0.001  -0.169  -0.389   0.384   0.184   0.424  -0.418  -0.005  -0.012   0.012  -0.102   0.069  -0.022  -0.120
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.169   0.000   0.060   0.097  -0.107  -0.066  -0.108   0.119   0.002   0.003  -0.003   0.068  -0.064   0.018   0.026
 -0.000  -0.389   0.001   0.097   0.231  -0.220  -0.108  -0.252   0.242   0.003   0.007  -0.007   0.039  -0.044  -0.046   0.085
  0.001   0.384  -0.001  -0.107  -0.220   0.245   0.119   0.242  -0.269  -0.003  -0.007   0.007  -0.071   0.031  -0.041  -0.103
  0.000   0.184  -0.000  -0.066  -0.108   0.119   0.072   0.119  -0.133  -0.002  -0.003   0.004  -0.074   0.070  -0.020  -0.028
  0.000   0.424  -0.001  -0.108  -0.252   0.242   0.119   0.275  -0.267  -0.003  -0.008   0.008  -0.042   0.048   0.050  -0.093
 -0.001  -0.418   0.001   0.119   0.242  -0.269  -0.133  -0.267   0.297   0.004   0.008  -0.009   0.077  -0.034   0.045   0.113
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.102   0.001   0.068   0.039  -0.071  -0.074  -0.042   0.077   0.003   0.001  -0.003   0.009  -0.008   0.000   0.017
  0.000   0.069  -0.000  -0.064  -0.044   0.031   0.070   0.048  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.001  -0.012
 -0.000  -0.022   0.000   0.018  -0.046  -0.041  -0.020   0.050   0.045   0.001  -0.002  -0.002   0.000  -0.001  -0.007   0.002
 -0.000  -0.120   0.001   0.026   0.085  -0.103  -0.028  -0.093   0.113   0.001   0.003  -0.004   0.017  -0.012   0.002   0.015
  0.000   0.048  -0.000   0.004  -0.018   0.067  -0.005   0.019  -0.073   0.000  -0.001   0.003  -0.007   0.005   0.000  -0.006
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.002  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.002  -0.002  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
  0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0045: real time      0.0045
    FORNL :  cpu time      0.2652: real time      0.2659
    STRESS:  cpu time      2.7153: real time      2.7224
    FORCOR:  cpu time      0.4756: real time      0.4767
    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   992.76752   992.76752   992.76752
  Ewald    3024.70985  -565.81443 -5383.08231  -403.43723   297.51805 -2238.45178
  Hartree 25690.04814 22645.57960 18335.96262  -405.27817   257.05120 -2105.67093
  E(xc)   -4580.26863 -4580.34817 -4579.09614    -0.03301     0.20837    -0.30153
  Local  -44095.00141-37469.24820-28339.83289   806.08449  -552.73437  4341.24762
  n-local   442.87084   428.79892   416.75362     0.71721    -2.16254     3.58981
  augment  3756.08389  3757.16051  3759.43543     0.80842    -0.51388     0.51887
  Kinetic 14770.11863 14791.09432 14799.16631     0.55646     1.32410    -0.80838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.32885    -0.00992     2.07416    -0.58183     0.69092     0.12369
  in kB       0.92338    -0.00690     1.44128    -0.40430     0.48010     0.08595
  external pressure =        0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.71
      direct lattice vectors                 reciprocal lattice vectors
    13.844218599  0.150840433  0.067257464     0.071777742  0.041725128 -0.000008808
    -6.788901170 11.678596499 -0.121408907    -0.000930562  0.085093111  0.000705022
     0.069555713 -0.116661536 14.172346435    -0.000348606  0.000530945  0.070566028

  length of vectors
    13.845203683 13.509016819 14.172997262     0.083024278  0.085101119  0.070568886


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.259E+03 -.233E+03 -.587E+02   -.262E+03 0.233E+03 0.667E+02   0.332E+01 -.683E-01 -.767E+01
   0.204E+03 -.691E+02 0.317E+03   -.202E+03 0.732E+02 -.311E+03   -.142E+01 -.411E+01 -.649E+01
   -.643E+02 -.279E+03 -.204E+03   0.670E+02 0.287E+03 0.211E+03   -.267E+01 -.864E+01 -.704E+01
   -.152E+03 -.196E+03 0.146E+03   0.152E+03 0.198E+03 -.145E+03   0.369E+00 -.202E+01 -.104E+01
   0.302E+03 0.185E+03 -.285E+03   -.301E+03 -.187E+03 0.284E+03   -.855E+00 0.233E+01 0.126E+01
   -.322E+02 -.292E+03 -.228E+03   0.300E+02 0.292E+03 0.229E+03   0.223E+01 0.141E+00 -.252E+00
   0.355E+03 0.613E+02 -.204E+03   -.345E+03 -.709E+02 0.201E+03   -.967E+01 0.953E+01 0.293E+01
   -.139E+03 0.563E+03 0.383E+03   0.128E+03 -.562E+03 -.375E+03   0.105E+02 -.125E+01 -.870E+01
   -.288E+02 0.345E+03 0.281E+03   0.295E+02 -.344E+03 -.279E+03   -.764E+00 -.397E+00 -.177E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.407E-01 0.743E+01 0.170E+01
   0.256E+02 0.287E+03 0.294E+03   -.163E+02 -.290E+03 -.289E+03   -.936E+01 0.368E+01 -.478E+01
   -.260E+03 0.237E+02 -.282E+03   0.260E+03 -.276E+02 0.275E+03   0.533E+00 0.387E+01 0.684E+01
   0.975E+01 -.273E+03 -.151E+03   -.138E+02 0.268E+03 0.154E+03   0.407E+01 0.411E+01 -.321E+01
   -.747E+02 0.225E+03 0.187E+03   0.700E+02 -.224E+03 -.187E+03   0.476E+01 -.116E+01 -.181E+00
   -.489E+03 -.268E+03 0.231E+03   0.489E+03 0.266E+03 -.234E+03   -.795E+00 0.247E+01 0.346E+01
   0.148E+03 0.459E+03 0.300E+03   -.145E+03 -.464E+03 -.301E+03   -.218E+01 0.459E+01 0.856E+00
   -.240E+03 0.906E+02 -.150E+03   0.238E+03 -.915E+02 0.155E+03   0.186E+01 0.883E+00 -.449E+01
   -.347E+03 0.250E+03 -.329E+03   0.347E+03 -.250E+03 0.323E+03   0.184E+00 0.497E+00 0.542E+01
   0.282E+03 -.641E+02 0.218E+03   -.283E+03 0.674E+02 -.207E+03   0.909E+00 -.323E+01 -.108E+02
   0.339E+03 -.239E+03 0.133E+03   -.338E+03 0.244E+03 -.140E+03   -.479E+00 -.521E+01 0.663E+01
   -.409E+02 -.301E+03 -.162E+03   0.289E+02 0.301E+03 0.166E+03   0.120E+02 0.227E+00 -.327E+01
   0.157E+03 0.188E+03 -.138E+03   -.159E+03 -.180E+03 0.141E+03   0.225E+01 -.801E+01 -.343E+01
   -.274E+02 -.364E+03 -.374E+03   0.321E+02 0.364E+03 0.370E+03   -.464E+01 0.942E-01 0.394E+01
   0.105E+03 0.378E+02 -.539E+02   -.106E+03 -.323E+02 0.535E+02   0.526E+00 -.583E+01 0.479E+00
   0.127E+03 0.115E+03 -.154E+03   -.124E+03 -.120E+03 0.152E+03   -.236E+01 0.493E+01 0.243E+01
   -.423E+02 -.168E+03 -.133E+03   0.464E+02 0.170E+03 0.129E+03   -.437E+01 -.144E+01 0.400E+01
   0.799E+02 -.100E+03 0.994E+02   -.803E+02 0.100E+03 -.966E+02   0.401E+00 0.529E-02 -.288E+01
   0.184E+03 -.849E+02 0.122E+03   -.184E+03 0.853E+02 -.128E+03   -.209E+00 -.316E+00 0.559E+01
   -.727E+02 0.778E+02 -.959E+02   0.744E+02 -.759E+02 0.101E+03   -.173E+01 -.203E+01 -.567E+01
   -.158E+03 0.904E+02 -.149E+03   0.158E+03 -.899E+02 0.148E+03   0.262E+00 -.586E+00 0.899E+00
   -.585E+02 0.961E+02 -.111E+03   0.586E+02 -.971E+02 0.109E+03   -.228E+00 0.107E+01 0.194E+01
   0.744E+02 0.134E+03 0.518E+02   -.780E+02 -.135E+03 -.496E+02   0.381E+01 0.850E+00 -.228E+01
   -.954E+02 -.470E+02 0.799E+02   0.921E+02 0.512E+02 -.784E+02   0.335E+01 -.426E+01 -.170E+01
   -.133E+03 -.464E+02 0.976E+02   0.138E+03 0.439E+02 -.966E+02   -.538E+01 0.251E+01 -.104E+01
   -.158E+03 -.154E+03 0.840E+02   0.159E+03 0.156E+03 -.850E+02   -.119E+01 -.198E+01 0.102E+01
   0.670E+02 -.663E+02 0.123E+03   -.664E+02 0.605E+02 -.128E+03   -.238E+00 0.605E+01 0.529E+01
   0.946E+02 0.754E+02 -.392E+02   -.925E+02 -.764E+02 0.430E+02   -.215E+01 0.102E+01 -.396E+01
   -.114E+03 0.222E+03 -.163E+03   0.149E+03 -.225E+03 0.169E+03   -.350E+02 0.294E+01 -.573E+01
   -.208E+03 0.222E+03 -.100E+03   0.225E+03 -.238E+03 0.973E+02   -.169E+02 0.170E+02 0.298E+01
   0.633E+02 -.133E+03 -.256E+03   -.445E+02 0.143E+03 0.279E+03   -.188E+02 -.981E+01 -.232E+02
   -.109E+03 -.158E+03 0.319E+03   0.130E+03 0.153E+03 -.342E+03   -.209E+02 0.564E+01 0.234E+02
   0.228E+03 0.585E+02 0.293E+03   -.233E+03 -.462E+02 -.320E+03   0.470E+01 -.124E+02 0.272E+02
   0.355E+02 -.426E+02 -.391E+03   -.116E+02 0.534E+02 0.413E+03   -.240E+02 -.108E+02 -.215E+02
   -.984E+02 -.110E+03 0.266E+03   0.128E+03 0.919E+02 -.274E+03   -.301E+02 0.187E+02 0.750E+01
   -.886E+02 -.236E+03 -.219E+03   0.101E+03 0.254E+03 0.223E+03   -.128E+02 -.174E+02 -.480E+01
   0.178E+03 -.215E+03 0.131E+03   -.196E+03 0.232E+03 -.129E+03   0.176E+02 -.166E+02 -.252E+01
   -.107E+03 -.530E+02 0.348E+03   0.101E+03 0.675E+02 -.355E+03   0.558E+01 -.145E+02 0.683E+01
   -.127E+03 -.108E+03 -.342E+03   0.128E+03 0.960E+02 0.363E+03   -.104E+01 0.121E+02 -.210E+02
   0.777E+02 -.707E+02 0.384E+03   -.573E+02 0.564E+02 -.406E+03   -.205E+02 0.143E+02 0.216E+02
   0.795E+02 0.110E+03 -.302E+03   -.101E+03 -.939E+02 0.326E+03   0.217E+02 -.157E+02 -.232E+02
   -.274E+02 0.144E+03 0.262E+03   0.123E+01 -.156E+03 -.279E+03   0.263E+02 0.126E+02 0.174E+02
   0.196E+02 0.115E+03 -.419E+03   -.400E+02 -.107E+03 0.444E+03   0.205E+02 -.779E+01 -.248E+02
   -.195E+03 0.141E+03 0.289E+03   0.191E+03 -.155E+03 -.308E+03   0.460E+01 0.141E+02 0.193E+02
   0.110E+03 0.139E+03 -.310E+03   -.130E+03 -.129E+03 0.331E+03   0.203E+02 -.101E+02 -.205E+02
   -.595E+02 0.264E+01 0.358E+03   0.415E+02 -.185E+02 -.380E+03   0.182E+02 0.159E+02 0.225E+02
   -.579E+02 -.243E+03 0.497E+01   0.474E+02 0.251E+03 -.113E+01   0.106E+02 -.860E+01 -.394E+01
   -.704E+02 -.193E+03 -.121E+03   0.674E+02 0.198E+03 0.131E+03   0.300E+01 -.534E+01 -.978E+01
   0.371E+03 -.510E+02 0.227E+03   -.400E+03 0.373E+02 -.237E+03   0.283E+02 0.138E+02 0.960E+01
   -.161E+03 0.372E+03 -.305E+02   0.187E+03 -.389E+03 0.425E+02   -.259E+02 0.171E+02 -.121E+02
   -.366E+03 -.290E+03 -.499E+02   0.379E+03 0.316E+03 0.647E+02   -.122E+02 -.261E+02 -.149E+02
   0.379E+03 0.419E+02 0.475E+02   -.406E+03 -.640E+02 -.418E+02   0.278E+02 0.223E+02 -.579E+01
   -.194E+03 0.247E+03 0.158E+03   0.232E+03 -.252E+03 -.163E+03   -.378E+02 0.539E+01 0.501E+01
   0.443E+03 -.355E+02 -.182E+03   -.464E+03 0.343E+02 0.195E+03   0.207E+02 0.126E+01 -.136E+02
   -.131E+02 0.432E+03 -.104E+03   0.318E+02 -.450E+03 0.127E+03   -.188E+02 0.185E+02 -.228E+02
   0.821E+02 -.396E+03 0.105E+02   -.106E+03 0.412E+03 -.262E+02   0.235E+02 -.157E+02 0.158E+02
   -.378E+03 0.783E+02 0.170E+02   0.404E+03 -.650E+02 -.306E+02   -.258E+02 -.134E+02 0.136E+02
   0.210E+03 -.348E+03 -.201E+02   -.243E+03 0.363E+03 0.130E+02   0.323E+02 -.145E+02 0.716E+01
   0.506E+02 -.332E+03 0.122E+03   -.750E+02 0.345E+03 -.146E+03   0.244E+02 -.133E+02 0.232E+02
   -.306E+03 -.147E+03 -.229E+03   0.323E+03 0.180E+03 0.235E+03   -.168E+02 -.335E+02 -.618E+01
   -.378E+03 0.571E+02 -.558E+02   0.406E+03 -.392E+02 0.448E+02   -.277E+02 -.181E+02 0.111E+02
   0.338E+03 0.315E+03 -.141E+03   -.342E+03 -.346E+03 0.138E+03   0.343E+01 0.320E+02 0.254E+01
   0.582E+02 0.205E+03 0.132E+03   -.566E+02 -.210E+03 -.140E+03   -.154E+01 0.500E+01 0.873E+01
   0.237E+02 0.207E+03 0.199E+03   -.437E+02 -.197E+03 -.199E+03   0.201E+02 -.915E+01 -.296E+00
   -.101E+03 -.235E+03 -.389E+03   0.111E+03 0.243E+03 0.409E+03   -.103E+02 -.820E+01 -.202E+02
   -.741E+02 -.319E+03 -.383E+03   0.767E+02 0.333E+03 0.403E+03   -.254E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.321E+03   0.271E+02 -.166E+02 -.241E+02
   -.971E+01 0.191E+03 0.298E+03   -.148E+02 -.200E+03 -.322E+03   0.245E+02 0.835E+01 0.242E+02
   -.271E+02 -.220E+03 0.377E+03   0.334E+02 0.219E+03 -.408E+03   -.631E+01 0.184E+01 0.307E+02
   0.727E+02 0.248E+03 -.463E+03   -.779E+02 -.246E+03 0.494E+03   0.531E+01 -.240E+01 -.306E+02
   0.575E+02 0.321E+03 0.395E+03   -.604E+02 -.335E+03 -.412E+03   0.292E+01 0.135E+02 0.177E+02
   0.285E+03 0.104E+02 -.270E+03   -.293E+03 -.350E+02 0.293E+03   0.826E+01 0.249E+02 -.229E+02
   -.137E+03 -.125E+03 0.344E+03   0.156E+03 0.101E+03 -.365E+03   -.193E+02 0.238E+02 0.212E+02
   -.287E+03 -.257E+03 0.374E+03   0.311E+03 0.249E+03 -.401E+03   -.234E+02 0.792E+01 0.270E+02
   0.823E+01 -.206E+03 -.418E+03   0.162E+02 0.209E+03 0.444E+03   -.244E+02 -.318E+01 -.265E+02
   0.108E+03 0.398E+03 0.500E+03   -.117E+03 -.411E+03 -.523E+03   0.957E+01 0.130E+02 0.231E+02
   0.216E+03 -.469E+02 0.278E+03   -.213E+03 0.712E+02 -.293E+03   -.304E+01 -.245E+02 0.144E+02
   -.172E+03 0.431E+02 -.332E+03   0.170E+03 -.651E+02 0.356E+03   0.215E+01 0.222E+02 -.243E+02
   0.315E+03 -.100E+03 0.308E+03   -.311E+03 0.126E+03 -.322E+03   -.394E+01 -.261E+02 0.135E+02
   0.179E+03 0.951E+02 0.354E+03   -.176E+03 -.844E+02 -.373E+03   -.352E+01 -.109E+02 0.193E+02
   -.171E+03 0.161E+02 -.314E+03   0.162E+03 -.403E+02 0.327E+03   0.938E+01 0.244E+02 -.140E+02
   -.302E+03 0.933E+02 -.343E+03   0.301E+03 -.118E+03 0.356E+03   0.133E+01 0.248E+02 -.131E+02
   0.177E+03 -.380E+03 0.122E+02   -.186E+03 0.399E+03 -.842E+01   0.937E+01 -.197E+02 -.360E+01
   0.162E+03 -.442E+03 0.499E+02   -.167E+03 0.465E+03 -.533E+02   0.501E+01 -.223E+02 0.341E+01
   0.772E+02 0.214E+03 -.460E+02   -.756E+02 -.221E+03 0.232E+02   -.157E+01 0.779E+01 0.228E+02
   -.124E+03 0.810E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.569E+01 0.245E+01 0.416E+01
   0.198E+03 0.311E+03 -.121E+03   -.203E+03 -.312E+03 0.955E+02   0.518E+01 0.562E+00 0.254E+02
   0.349E+03 0.339E+03 0.974E+02   -.368E+03 -.354E+03 -.108E+03   0.184E+02 0.147E+02 0.103E+02
   -.330E+03 -.722E+02 -.300E+02   0.351E+03 0.847E+02 0.707E+01   -.218E+02 -.125E+02 0.230E+02
   -.443E+03 -.682E+02 -.890E+02   0.459E+03 0.787E+02 0.665E+02   -.160E+02 -.105E+02 0.226E+02
   0.127E+03 -.369E+03 -.939E+02   -.134E+03 0.386E+03 0.678E+02   0.669E+01 -.169E+02 0.262E+02
   0.303E+03 0.684E+02 0.454E+02   -.319E+03 -.817E+02 -.200E+02   0.155E+02 0.133E+02 -.255E+02
   -.898E+02 0.234E+03 0.280E+02   0.957E+02 -.240E+03 -.268E+01   -.594E+01 0.629E+01 -.254E+02
   0.432E+03 0.408E+02 0.139E+03   -.452E+03 -.473E+02 -.134E+03   0.197E+02 0.654E+01 -.587E+01
   0.317E+03 -.170E+02 0.641E+02   -.349E+03 0.195E+02 -.678E+02   0.319E+02 -.251E+01 0.378E+01
   -.262E+03 0.477E+03 -.795E+02   0.273E+03 -.502E+03 0.883E+02   -.109E+02 0.251E+02 -.881E+01
   -.239E+03 0.525E+03 -.835E+02   0.248E+03 -.546E+03 0.910E+02   -.866E+01 0.211E+02 -.748E+01
   -.185E+03 -.202E+03 0.760E+02   0.197E+03 0.206E+03 -.518E+02   -.124E+02 -.382E+01 -.243E+02
   -.175E+03 -.264E+03 0.787E+02   0.180E+03 0.279E+03 -.556E+02   -.490E+01 -.155E+02 -.231E+02
   -.136E+03 -.309E+03 0.130E+02   0.133E+03 0.306E+03 0.688E+01   0.248E+01 0.262E+01 -.200E+02
 -----------------------------------------------------------------------------------------------
   -.188E+02 -.165E+02 0.249E+02   0.824E-12 -.227E-12 0.576E-12   0.190E+02 0.169E+02 -.244E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02424      3.89808      4.15525         0.102441     -0.125864      0.314284
     -1.27579      2.56240     12.49035        -0.019713      0.027589     -0.155888
     12.26396      2.86666      1.46501        -0.046367      0.016740     -0.026581
      3.13573      7.72033      7.84725        -0.042696      0.000773      0.010155
      4.06359      3.90135      6.25106        -0.056714      0.012210     -0.056729
     -1.22179     10.37874     10.95285         0.004419     -0.030373     -0.019620
      5.19692      9.19476      1.40109         0.072565     -0.150645      0.033555
      8.35819      1.46210      3.06570        -0.018970     -0.005452      0.031104
      8.67258      8.89734     12.78644        -0.030931      0.019974      0.021258
     -3.69663     11.37721     12.80138        -0.032759     -0.012836     -0.018210
      5.60184      8.83395     12.55465         0.001300     -0.021712      0.023843
      8.36780      9.21994      1.50367        -0.003331      0.026028      0.001823
      1.51563      2.74326      1.63643         0.003075      0.012670      0.023528
     -1.36380      5.14127      7.68547         0.002767     -0.018798      0.000592
      9.87845      4.18783      3.21593        -0.071975      0.076733      0.016475
      5.36760      1.31873      3.07906        -0.032002     -0.007859     -0.020563
      1.75014      5.07389     10.99449        -0.017565      0.001491      0.015688
      8.63978      1.18844      6.13883         0.016926      0.013814     -0.002278
     -1.37192     10.49926      7.89012        -0.010455     -0.020073      0.004201
      5.36047      6.78752      3.26254        -0.023140     -0.011851     -0.023828
      1.78812     10.48788     10.93658        -0.006389     -0.006579     -0.001869
     -2.71176      7.76077     10.84280        -0.000544     -0.022135      0.014895
      8.57445      6.49401      6.44037         0.014722      0.010677      0.001521
     -1.33046      5.06142     10.91167        -0.082135     -0.096045      0.033430
      5.57080      1.33782      6.30966        -0.039501     -0.055365      0.205012
      5.51593      6.61351      6.46661        -0.109735     -0.136249      0.048121
     -2.91447      7.73729      7.70548         0.006247      0.037985     -0.013543
      3.80033      4.02248      3.15220        -0.029909      0.091385      0.025971
      3.21491      7.76553     11.00860         0.057267     -0.070160      0.032638
     10.19193      3.93165      6.34295         0.020674     -0.055212      0.002593
      3.00836      0.05992      1.79660        -0.164087     -0.018451      0.093280
      1.73384      5.05804      7.74307         0.062174     -0.060442     -0.036713
      1.74660     10.33700      7.71760        -0.020000      0.077745     -0.110545
      1.80199      2.49706     12.61105        -0.021552     -0.079995     -0.041916
      8.39212      6.75092      3.22886        -0.203352      0.135606     -0.018767
     11.01930      0.02784     12.47439         0.320355      0.031410      0.059056
     10.72871      0.29860      1.31156         0.080997     -0.012486      0.037129
     11.96493      1.18837      1.45355        -0.059284     -0.057616     -0.003755
     -1.30767      8.75549     10.78629         0.033210      0.019229      0.001314
      0.08785      5.25599     11.44404         0.031660      0.019478      0.024227
     -1.89527      6.69950      7.15934        -0.000516      0.016263     -0.019221
      2.28373      6.44785      7.27148         0.003797      0.035818     -0.002947
      7.01533      1.52270      6.74054        -0.081659     -0.003767      0.016034
      5.20138     10.58107     12.24521        -0.107100      0.125592     -0.011774
      6.69468      9.69150      1.56339        -0.048708      0.072119     -0.002116
     -5.07474     10.36870     12.86483         0.002918     -0.002191      0.014711
      8.51274      3.08495      3.13259        -0.013535     -0.021366     -0.022318
      4.87430      5.21626      6.75244         0.085484      0.176457      0.004997
      4.70495      2.91472      2.65257         0.041383     -0.019971     -0.023767
      2.35979      8.90888     11.48964        -0.035810      0.062013      0.029425
      0.29406     10.10501      7.37667         0.061084     -0.007759     -0.018244
      9.21126      4.94820      6.94763        -0.023093      0.037126      0.024718
      0.28569      2.28081     12.19233         0.091911     -0.010302     -0.026243
      2.06244      1.21104      2.20059         0.053399     -0.085857     -0.017133
      6.97023      6.39407      2.73475         0.168580     -0.019006      0.025477
     11.09490      3.56059      2.22775         0.071607     -0.065064     -0.089342
     -2.32450     10.91348     11.95660         0.016888     -0.012985      0.002951
     -1.83433      3.66689     11.44184         0.015360      0.045450      0.000298
     11.53572      4.01759      7.07524         0.019050     -0.016969     -0.014849
      4.67276      7.58703      7.35430         0.035613      0.004828     -0.016418
      4.92660      0.12478      6.93124         0.022132      0.113723     -0.070343
      4.67206      7.94869     11.31454        -0.039855     -0.032101     -0.012995
      4.71274      8.18059      2.54022         0.007121      0.082932     -0.010405
      4.22556      0.08618      2.72460         0.058913     -0.002923      0.016930
     -4.23069      7.60859      6.92688         0.011463      0.023356      0.010645
      2.32657      3.65661     11.76977         0.024492     -0.037434      0.015222
      2.41994      3.94910      2.54124         0.016238      0.011260     -0.028438
      3.02863     11.64042     11.46706        -0.162939     -0.014415     -0.111844
      8.74099      8.17375      2.88691        -0.033502     -0.085525      0.025720
      2.37690     11.48732      6.96483        -0.029275     -0.096286      0.046455
      2.63751      3.99373      7.08082        -0.049483      0.025717      0.036558
     -4.07169      8.21018     11.69844         0.011805     -0.004689     -0.014461
      9.50983      0.90053      1.96442         0.006653      0.042751     -0.025071
     -0.14257      2.93068      1.98257         0.026036      0.019464      0.032269
      0.24928     10.81367     11.48629         0.009841     -0.005138      0.029188
     -2.25990      6.11448     11.41067        -0.007280      0.027239      0.018500
      0.33849      4.91017      7.21529        -0.034911      0.004514     -0.011377
      2.52122      9.05044      7.20528         0.004759     -0.007921     -0.018848
      4.76731      2.59194      6.85059         0.037395     -0.085407      0.020850
      7.20602      8.51598     12.22021         0.021794      0.004056     -0.020355
      4.20726     10.58411      1.68573        -0.090279      0.159003      0.004884
      2.53912      1.25731     12.24371        -0.026161      0.077179     -0.024432
      9.38130      5.75244      2.64256         0.083052     -0.074492     -0.048856
      6.90517      6.64921      7.02440         0.059614      0.003134      0.025719
      6.94330      1.07433      2.46046         0.025626      0.013300     -0.023890
     -2.35537      9.12867      7.46021        -0.035164     -0.080671      0.003606
      2.69122      6.43018     11.50294         0.026066      0.058197      0.009211
      4.36498      5.39767      2.92574        -0.013602     -0.059327      0.001319
     11.74352      1.35947     12.18293        -0.095751     -0.163425     -0.001644
     -4.49289     10.43130      1.87847         0.077879      0.089932     -0.030338
      9.66094      2.52292      6.55017         0.039646      0.074598      0.023779
     -1.57384      2.98854     13.98106        -0.012212      0.027443      0.167195
     -1.41587     11.03937      9.47835         0.011706      0.010182      0.059411
     -1.29637      4.93297      9.40175         0.006778      0.005955     -0.039806
      3.06961      7.69924      9.43526        -0.004862      0.000061     -0.036312
      5.41011      1.34103      4.82130        -0.014662     -0.032779     -0.134253
      4.87893      8.59380     14.09986        -0.012833      0.031240     -0.024137
      3.49332      0.29672      0.37787         0.041088      0.034862     -0.063311
     10.43147      4.25382      4.87277         0.010625     -0.021271      0.032566
      5.33042      7.00629      5.03590        -0.002933      0.017081     -0.016466
     -3.18019      7.42640      9.16176        -0.003548     -0.004935     -0.028082
      1.86505      4.94579      9.23963         0.003380      0.004659     -0.029335
      3.58603      3.84349      4.71924        -0.005222      0.003328     -0.033809
     10.41722      0.14719     13.94765        -0.028314      0.003414      0.002537
      8.80645      8.38019      0.09012         0.002087     -0.047178     -0.044644
      8.70665      0.79779      4.47284         0.012635      0.019328     -0.044967
      2.02682     10.44271      9.19595         0.005014      0.009321      0.052038
      1.83314      2.86777     14.08171        -0.009649     -0.005875     -0.020163
      8.39632      6.59204      4.75024         0.004256     -0.001211     -0.045148
 -----------------------------------------------------------------------------------
    total drift:                                0.227168      0.313894      0.424746


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.77990683 eV

  energy  without entropy=    -1005.77990683  energy(sigma->0) =    -1005.77990683
 
 d Force = 0.7554408E-03[ 0.933E-03, 0.577E-03]  d Energy = 0.4908049E-03 0.265E-03
 d Force =-0.7309920E+00[-0.730E+00,-0.732E+00]  d Ewald  =-0.6884426E+00-0.425E-01


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


    POTLOK:  cpu time      2.3171: real time      2.3254


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


 stress matrix after NEB project (eV)
      1.32885     -0.58346      0.12369
     -0.58183     -0.00992      0.69004
      0.12273      0.69092      2.07416
  FORCES: max atom, RMS     0.353709    0.100627
  FORCE total and by dimension    1.050576    0.320355
  Stress total and by dimension    2.780455    2.074164
 Conjugate gradient step on ions:
 trial-energy change:   -0.000491  1 .order   -0.000721   -0.000546   -0.000896
  (g-gl).g = 0.609E-01      g.g   = 0.482E-01  gl.gl    = 0.109E-01
 g(Force)  = 0.458E-01   g(Stress)= 0.233E-02 ortho     = 0.312E-03
 gamma     =   5.58456
 trial     =   0.01094
 opt step  =   0.04378  (harmonic =   0.04378) maximal distance =0.00794011
 next E    = -1005.784398   (d E  =  -0.00498)


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


    WAVPRE:  cpu time     10.3299: real time     10.4784
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46726.59 KBytes
  max/ min on nodes  :       1766.01       1017.90

    ORTHCH:  cpu time      0.1789: real time      0.1793
    POTLOK:  cpu time      2.3515: real time      2.3575
    EDDIAG:  cpu time      0.5008: real time      0.5022
     LOOP+:  cpu time     48.5586: real time     48.8299


--------------------------------------- Ionic step       12  -------------------------------------------




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


    TRIAL :  cpu time      2.6892: real time      2.6963
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6970: real time      2.7041

 eigenvalue-minimisations  :  3010
 total energy-change (2. order) : 0.4051656E-02  (-0.1895825E+00)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2213648 magnetization       0.0186476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.75783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78841957
  PAW double counting   =     84699.70326820   -92133.88393881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92095604
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77585288 eV

  energy without entropy =    -1005.77585288  energy(sigma->0) =    -1005.77585288


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




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


    TRIAL :  cpu time      2.9518: real time      2.9596
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9528: real time      2.9610

 eigenvalue-minimisations  :  3260
 total energy-change (2. order) :-0.3716334E-02  (-0.3716334E-02)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2213648 magnetization       0.0186476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.75783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78841957
  PAW double counting   =     84699.70326820   -92133.88393881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92467237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77956922 eV

  energy without entropy =    -1005.77956922  energy(sigma->0) =    -1005.77956922


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




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


    TRIAL :  cpu time      3.3046: real time      3.3132
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.3055: real time      3.3146

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.3289239E-03  (-0.3289246E-03)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2213648 magnetization       0.0186476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.75783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78841957
  PAW double counting   =     84699.70326820   -92133.88393881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92500130
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77989814 eV

  energy without entropy =    -1005.77989814  energy(sigma->0) =    -1005.77989814


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    TRIAL :  cpu time      2.2617: real time      2.2675
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.2626: real time      2.2689

 eigenvalue-minimisations  :  2310
 total energy-change (2. order) :-0.3322616E-04  (-0.3322622E-04)
 number of electron     770.9999933 magnetization       1.0000000
 augmentation part      164.2213648 magnetization       0.0186476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.75783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78841957
  PAW double counting   =     84699.70326820   -92133.88393881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92503452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77993137 eV

  energy without entropy =    -1005.77993137  energy(sigma->0) =    -1005.77993137


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    TRIAL :  cpu time      1.9315: real time      1.9365
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1376: real time      0.1379
    --------------------------------------------
      LOOP:  cpu time      2.0703: real time      2.0760

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.4227084E-05  (-0.4228077E-05)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2183969 magnetization       0.0190362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.75783351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78841957
  PAW double counting   =     84699.70326820   -92133.88393881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.92503875
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77993559 eV

  energy without entropy =    -1005.77993559  energy(sigma->0) =    -1005.77993559


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4574
    SETDIJ:  cpu time      1.7871: real time      1.7915
    TRIAL :  cpu time      1.8150: real time      1.8200
    CORREC:  cpu time      3.1073: real time      3.1155
    CHARGE:  cpu time      0.1530: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.3195: real time      7.3393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191659E-02  (-0.3691251E-04)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2198172 magnetization       0.0190569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66672.49973144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.65532887
  PAW double counting   =     84702.69591466   -92136.87387945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.05394760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78112725 eV

  energy without entropy =    -1005.78112725  energy(sigma->0) =    -1005.78112725


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7825: real time      1.7871
    TRIAL :  cpu time      1.8463: real time      1.8515
    CORREC:  cpu time      3.1565: real time      3.1649
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3887: real time      7.4088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3576971E-04  (-0.2310670E-03)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2222452 magnetization       0.0190158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66672.79039025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.66793928
  PAW double counting   =     84702.88458837   -92137.18787129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.65061684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78116302 eV

  energy without entropy =    -1005.78116302  energy(sigma->0) =    -1005.78116302


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4940: real time      0.4952
    SETDIJ:  cpu time      1.8224: real time      1.8271
    TRIAL :  cpu time      1.8003: real time      1.8055
    CORREC:  cpu time      3.1761: real time      3.1845
    CHARGE:  cpu time      0.1650: real time      0.1654
    --------------------------------------------
      LOOP:  cpu time      7.4588: real time      7.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5083816E-04  (-0.1992488E-03)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2239172 magnetization       0.0189745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66673.98832670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75375488
  PAW double counting   =     84699.76369859   -92133.86479057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.74073776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78121386 eV

  energy without entropy =    -1005.78121386  energy(sigma->0) =    -1005.78121386


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4731
    SETDIJ:  cpu time      1.7644: real time      1.7689
    TRIAL :  cpu time      1.7975: real time      1.8022
    CORREC:  cpu time      3.1026: real time      3.1111
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.2772: real time      7.2971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1928982E-03  (-0.3827210E-04)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2235015 magnetization       0.0189315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66674.16942967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75925103
  PAW double counting   =     84700.15323937   -92134.39979347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.41986173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78140676 eV

  energy without entropy =    -1005.78140676  energy(sigma->0) =    -1005.78140676


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8059: real time      1.8105
    TRIAL :  cpu time      1.9805: real time      1.9859
    CORREC:  cpu time      3.1628: real time      3.1712
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.5479: real time      7.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3487480E-04  (-0.1210531E-04)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2237226 magnetization       0.0189222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66673.98411169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75024797
  PAW double counting   =     84700.14892609   -92134.34672269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.64496903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78144163 eV

  energy without entropy =    -1005.78144163  energy(sigma->0) =    -1005.78144163


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      1.7804: real time      1.7850
    TRIAL :  cpu time      1.8314: real time      1.8362
    CORREC:  cpu time      3.1449: real time      3.1544
    EDDIAG:  cpu time      0.5055: real time      0.5067
    CHARGE:  cpu time      0.1427: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time      7.8627: real time      7.8850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5757829E-05  (-0.6391044E-05)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2234490 magnetization       0.0189282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.80772737
  Ewald energy   TEWEN  =     -2921.78938126
  -Hartree energ DENC   =    -66673.92481310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.74514789
  PAW double counting   =     84700.40427792   -92134.63158116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.66966665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78144739 eV

  energy without entropy =    -1005.78144739  energy(sigma->0) =    -1005.78144739


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


  average scaling for gradient   0.6354


 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 -86.7210       2 -54.2216       3 -52.9144       4 -54.9450       5 -54.8934
       6 -50.7044       7 -52.0154       8 -52.7876       9 -50.2823      10-103.8815
      11-104.7556      12-104.0029      13-105.3967      14-106.1379      15-105.2008
      16-105.3824      17-106.4112      18-105.6408      19-105.0947      20-105.5842
      21-105.4824      22-104.1396      23-105.8689      24 -85.3353      25 -85.3420
      26 -86.3298      27 -84.5815      28 -85.4893      29 -85.5743      30 -84.9172
      31 -84.0021      32 -86.5070      33 -85.5100      34 -85.2173      35 -84.4294
      36 -86.1506      37 -86.4185      38-126.5271      39-122.8527      40-125.6771
      41-125.0813      42-127.3358      43-125.4564      44-125.6975      45-123.3883
      46-122.5142      47-124.9591      48-127.1839      49-125.5369      50-125.5384
      51-125.4486      52-125.1959      53-126.3677      54-124.5134      55-124.8852
      56-124.3288      57-122.6721      58-126.3634      59-125.2079      60-127.1225
      61-125.1984      62-125.3481      63-123.7854      64-124.4462      65-124.9180
      66-125.5124      67-125.3478      68-125.8906      69-124.3532      70-125.4843
      71-127.0323      72-122.5453      73-126.5902      74-124.2691      75-123.1159
      76-124.9780      77-126.2591      78-126.7587      79-126.5967      80-122.6845
      81-126.2468      82-124.8087      83-124.7502      84-126.0911      85-124.0890
      86-124.8683      87-125.7919      88-125.5103      89-126.9000      90-124.1915
      91-125.2187      92-125.7076      93-122.9754      94-125.6647      95-126.9803
      96-125.4535      97-123.6337      98-124.1837      99-125.1231     100-126.1242
     101-124.5380     102-126.5099     103-126.7587     104-127.4348     105-122.3196
     106-124.2566     107-125.6361     108-125.4223     109-125.0168
 
 
 
 E-fermi :   0.8366     XC(G=0):  -6.6114     alpha+bet : -6.0994

 Fermi energy:         0.8365663906

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8913      1.00000
      2    -140.8534      1.00000
      3    -140.1684      1.00000
      4    -138.8490      1.00000
      5    -138.7291      1.00000
      6    -137.9508      1.00000
      7    -136.6379      1.00000
      8    -136.2146      1.00000
      9    -114.0598      1.00000
     10    -107.2353      1.00000
     11    -106.9621      1.00000
     12    -106.6922      1.00000
     13    -106.4667      1.00000
     14    -106.4074      1.00000
     15    -106.3037      1.00000
     16    -106.2204      1.00000
     17    -106.2041      1.00000
     18    -106.0254      1.00000
     19    -105.9190      1.00000
     20    -105.5779      1.00000
     21    -104.9639      1.00000
     22    -104.8260      1.00000
     23    -104.7036      1.00000
     24     -95.1297      1.00000
     25     -95.1136      1.00000
     26     -95.0935      1.00000
     27     -95.0880      1.00000
     28     -95.0735      1.00000
     29     -95.0518      1.00000
     30     -94.4056      1.00000
     31     -94.3909      1.00000
     32     -94.3618      1.00000
     33     -93.1201      1.00000
     34     -93.0602      1.00000
     35     -93.0083      1.00000
     36     -93.0063      1.00000
     37     -92.9287      1.00000
     38     -92.8945      1.00000
     39     -92.2406      1.00000
     40     -92.1321      1.00000
     41     -92.1244      1.00000
     42     -90.8619      1.00000
     43     -90.8513      1.00000
     44     -90.8436      1.00000
     45     -90.4343      1.00000
     46     -90.4282      1.00000
     47     -90.4190      1.00000
     48     -69.9992      1.00000
     49     -69.9855      1.00000
     50     -69.9150      1.00000
     51     -66.9920      1.00000
     52     -66.9593      1.00000
     53     -66.9413      1.00000
     54     -66.7219      1.00000
     55     -66.6785      1.00000
     56     -66.6722      1.00000
     57     -66.4468      1.00000
     58     -66.4167      1.00000
     59     -66.4003      1.00000
     60     -66.2199      1.00000
     61     -66.1950      1.00000
     62     -66.1779      1.00000
     63     -66.1695      1.00000
     64     -66.1409      1.00000
     65     -66.0909      1.00000
     66     -66.0629      1.00000
     67     -66.0594      1.00000
     68     -65.9752      1.00000
     69     -65.9729      1.00000
     70     -65.9682      1.00000
     71     -65.9571      1.00000
     72     -65.9380      1.00000
     73     -65.9222      1.00000
     74     -65.8859      1.00000
     75     -65.7651      1.00000
     76     -65.7535      1.00000
     77     -65.7414      1.00000
     78     -65.6816      1.00000
     79     -65.6560      1.00000
     80     -65.6026      1.00000
     81     -65.3598      1.00000
     82     -65.3176      1.00000
     83     -65.2396      1.00000
     84     -64.7361      1.00000
     85     -64.7020      1.00000
     86     -64.6357      1.00000
     87     -64.5919      1.00000
     88     -64.5564      1.00000
     89     -64.5139      1.00000
     90     -64.4786      1.00000
     91     -64.4348      1.00000
     92     -64.3814      1.00000
     93     -26.0740      1.00000
     94     -26.0378      1.00000
     95     -25.6487      1.00000
     96     -25.1952      1.00000
     97     -25.0743      1.00000
     98     -24.9708      1.00000
     99     -24.9013      1.00000
    100     -24.8429      1.00000
    101     -24.7392      1.00000
    102     -24.5509      1.00000
    103     -24.1992      1.00000
    104     -24.1672      1.00000
    105     -23.8470      1.00000
    106     -23.8218      1.00000
    107     -23.8014      1.00000
    108     -23.6832      1.00000
    109     -23.5909      1.00000
    110     -23.4278      1.00000
    111     -23.4181      1.00000
    112     -23.2428      1.00000
    113     -23.2316      1.00000
    114     -23.1988      1.00000
    115     -23.0990      1.00000
    116     -23.0558      1.00000
    117     -22.9871      1.00000
    118     -22.9354      1.00000
    119     -22.8585      1.00000
    120     -22.8476      1.00000
    121     -22.8036      1.00000
    122     -22.5682      1.00000
    123     -22.5427      1.00000
    124     -22.4054      1.00000
    125     -22.3756      1.00000
    126     -22.2712      1.00000
    127     -22.2351      1.00000
    128     -22.2121      1.00000
    129     -22.1798      1.00000
    130     -22.1240      1.00000
    131     -22.0892      1.00000
    132     -22.0484      1.00000
    133     -21.9928      1.00000
    134     -21.9262      1.00000
    135     -21.9192      1.00000
    136     -21.8179      1.00000
    137     -21.8146      1.00000
    138     -21.7817      1.00000
    139     -21.7255      1.00000
    140     -21.5923      1.00000
    141     -21.5108      1.00000
    142     -21.4708      1.00000
    143     -21.4139      1.00000
    144     -21.3928      1.00000
    145     -21.2248      1.00000
    146     -21.2153      1.00000
    147     -21.0883      1.00000
    148     -21.0038      1.00000
    149     -20.9196      1.00000
    150     -20.8495      1.00000
    151     -20.7048      1.00000
    152     -20.6872      1.00000
    153     -20.5274      1.00000
    154     -20.3718      1.00000
    155     -20.2862      1.00000
    156     -19.9556      1.00000
    157     -19.8581      1.00000
    158     -19.6072      1.00000
    159     -19.2146      1.00000
    160     -19.0289      1.00000
    161     -18.9042      1.00000
    162     -18.7778      1.00000
    163     -18.6486      1.00000
    164     -18.5008      1.00000
    165     -14.6117      1.00000
    166     -14.5498      1.00000
    167     -13.7004      1.00000
    168     -13.4263      1.00000
    169     -13.3232      1.00000
    170     -12.7092      1.00000
    171     -12.5253      1.00000
    172     -12.4257      1.00000
    173     -12.3727      1.00000
    174     -12.1087      1.00000
    175     -11.7629      1.00000
    176     -11.7059      1.00000
    177     -11.5849      1.00000
    178     -11.3889      1.00000
    179     -11.2591      1.00000
    180     -11.1580      1.00000
    181     -11.0920      1.00000
    182     -10.9726      1.00000
    183     -10.7848      1.00000
    184     -10.7276      1.00000
    185     -10.5918      1.00000
    186     -10.4782      1.00000
    187     -10.3344      1.00000
    188     -10.2119      1.00000
    189     -10.0911      1.00000
    190     -10.0716      1.00000
    191      -9.9401      1.00000
    192      -9.8816      1.00000
    193      -9.8291      1.00000
    194      -9.7723      1.00000
    195      -9.7414      1.00000
    196      -9.6922      1.00000
    197      -9.5992      1.00000
    198      -9.4563      1.00000
    199      -9.3966      1.00000
    200      -9.3396      1.00000
    201      -9.2386      1.00000
    202      -9.1464      1.00000
    203      -9.0264      1.00000
    204      -8.9221      1.00000
    205      -8.9079      1.00000
    206      -8.8328      1.00000
    207      -8.8187      1.00000
    208      -8.7516      1.00000
    209      -8.7122      1.00000
    210      -8.6129      1.00000
    211      -8.5745      1.00000
    212      -8.4995      1.00000
    213      -8.4755      1.00000
    214      -8.4283      1.00000
    215      -8.3462      1.00000
    216      -8.2839      1.00000
    217      -8.2423      1.00000
    218      -8.1463      1.00000
    219      -8.0417      1.00000
    220      -8.0106      1.00000
    221      -7.9651      1.00000
    222      -7.9517      1.00000
    223      -7.8522      1.00000
    224      -7.8022      1.00000
    225      -7.7045      1.00000
    226      -7.6880      1.00000
    227      -7.6109      1.00000
    228      -7.5183      1.00000
    229      -7.4433      1.00000
    230      -7.4114      1.00000
    231      -7.3773      1.00000
    232      -7.3382      1.00000
    233      -7.3237      1.00000
    234      -7.2535      1.00000
    235      -7.1413      1.00000
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    240      -6.8407      1.00000
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    243      -6.7524      1.00000
    244      -6.7261      1.00000
    245      -6.6952      1.00000
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    248      -6.5544      1.00000
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    411       6.0232      0.00000
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    414       6.1696      0.00000
    415       6.2112      0.00000
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    417       6.3013      0.00000
    418       6.3448      0.00000
    419       6.4122      0.00000
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    421       6.4795      0.00000
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    450       7.5308      0.00000
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    478       8.3144      0.00000
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    519       9.6468      0.00000
    520       9.7301      0.00000
 Fermi energy:         0.8365663906

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8913      1.00000
      2    -140.8521      1.00000
      3    -140.1684      1.00000
      4    -138.8489      1.00000
      5    -138.7289      1.00000
      6    -137.9508      1.00000
      7    -136.6379      1.00000
      8    -136.2146      1.00000
      9    -114.0428      1.00000
     10    -107.2353      1.00000
     11    -106.9620      1.00000
     12    -106.6922      1.00000
     13    -106.4667      1.00000
     14    -106.4075      1.00000
     15    -106.3037      1.00000
     16    -106.2204      1.00000
     17    -106.2042      1.00000
     18    -106.0254      1.00000
     19    -105.9190      1.00000
     20    -105.5779      1.00000
     21    -104.9639      1.00000
     22    -104.8260      1.00000
     23    -104.7036      1.00000
     24     -95.1297      1.00000
     25     -95.1136      1.00000
     26     -95.0918      1.00000
     27     -95.0880      1.00000
     28     -95.0727      1.00000
     29     -95.0513      1.00000
     30     -94.4056      1.00000
     31     -94.3909      1.00000
     32     -94.3618      1.00000
     33     -93.1201      1.00000
     34     -93.0602      1.00000
     35     -93.0081      1.00000
     36     -93.0062      1.00000
     37     -92.9283      1.00000
     38     -92.8944      1.00000
     39     -92.2405      1.00000
     40     -92.1321      1.00000
     41     -92.1244      1.00000
     42     -90.8619      1.00000
     43     -90.8513      1.00000
     44     -90.8436      1.00000
     45     -90.4343      1.00000
     46     -90.4282      1.00000
     47     -90.4190      1.00000
     48     -69.9773      1.00000
     49     -69.9499      1.00000
     50     -69.8821      1.00000
     51     -66.9920      1.00000
     52     -66.9593      1.00000
     53     -66.9413      1.00000
     54     -66.7219      1.00000
     55     -66.6785      1.00000
     56     -66.6722      1.00000
     57     -66.4469      1.00000
     58     -66.4168      1.00000
     59     -66.4004      1.00000
     60     -66.2198      1.00000
     61     -66.1950      1.00000
     62     -66.1781      1.00000
     63     -66.1696      1.00000
     64     -66.1410      1.00000
     65     -66.0908      1.00000
     66     -66.0629      1.00000
     67     -66.0594      1.00000
     68     -65.9753      1.00000
     69     -65.9729      1.00000
     70     -65.9682      1.00000
     71     -65.9571      1.00000
     72     -65.9381      1.00000
     73     -65.9222      1.00000
     74     -65.8860      1.00000
     75     -65.7650      1.00000
     76     -65.7535      1.00000
     77     -65.7413      1.00000
     78     -65.6816      1.00000
     79     -65.6560      1.00000
     80     -65.6025      1.00000
     81     -65.3598      1.00000
     82     -65.3176      1.00000
     83     -65.2396      1.00000
     84     -64.7361      1.00000
     85     -64.7020      1.00000
     86     -64.6357      1.00000
     87     -64.5919      1.00000
     88     -64.5564      1.00000
     89     -64.5138      1.00000
     90     -64.4786      1.00000
     91     -64.4348      1.00000
     92     -64.3814      1.00000
     93     -26.0736      1.00000
     94     -26.0333      1.00000
     95     -25.6410      1.00000
     96     -25.1930      1.00000
     97     -25.0737      1.00000
     98     -24.9579      1.00000
     99     -24.9009      1.00000
    100     -24.8428      1.00000
    101     -24.7261      1.00000
    102     -24.5509      1.00000
    103     -24.1967      1.00000
    104     -24.1596      1.00000
    105     -23.8437      1.00000
    106     -23.8172      1.00000
    107     -23.8006      1.00000
    108     -23.6725      1.00000
    109     -23.5866      1.00000
    110     -23.4257      1.00000
    111     -23.4176      1.00000
    112     -23.2340      1.00000
    113     -23.2307      1.00000
    114     -23.1983      1.00000
    115     -23.0968      1.00000
    116     -23.0554      1.00000
    117     -22.9720      1.00000
    118     -22.9292      1.00000
    119     -22.8584      1.00000
    120     -22.8352      1.00000
    121     -22.7854      1.00000
    122     -22.5682      1.00000
    123     -22.5426      1.00000
    124     -22.4053      1.00000
    125     -22.3753      1.00000
    126     -22.2648      1.00000
    127     -22.2307      1.00000
    128     -22.2040      1.00000
    129     -22.1775      1.00000
    130     -22.1164      1.00000
    131     -22.0882      1.00000
    132     -22.0388      1.00000
    133     -21.9872      1.00000
    134     -21.9257      1.00000
    135     -21.9148      1.00000
    136     -21.8126      1.00000
    137     -21.7992      1.00000
    138     -21.7760      1.00000
    139     -21.7254      1.00000
    140     -21.5571      1.00000
    141     -21.5081      1.00000
    142     -21.4639      1.00000
    143     -21.4042      1.00000
    144     -21.3856      1.00000
    145     -21.2232      1.00000
    146     -21.2111      1.00000
    147     -21.0874      1.00000
    148     -21.0024      1.00000
    149     -20.9186      1.00000
    150     -20.8492      1.00000
    151     -20.6975      1.00000
    152     -20.6681      1.00000
    153     -20.5213      1.00000
    154     -20.3681      1.00000
    155     -20.2862      1.00000
    156     -19.9555      1.00000
    157     -19.8581      1.00000
    158     -19.6070      1.00000
    159     -19.2146      1.00000
    160     -19.0289      1.00000
    161     -18.9042      1.00000
    162     -18.7778      1.00000
    163     -18.6486      1.00000
    164     -18.5007      1.00000
    165     -14.6095      1.00000
    166     -14.5462      1.00000
    167     -13.6948      1.00000
    168     -13.4245      1.00000
    169     -13.3188      1.00000
    170     -12.7054      1.00000
    171     -12.5227      1.00000
    172     -12.4233      1.00000
    173     -12.3656      1.00000
    174     -12.1083      1.00000
    175     -11.7595      1.00000
    176     -11.7037      1.00000
    177     -11.5834      1.00000
    178     -11.3845      1.00000
    179     -11.2560      1.00000
    180     -11.1561      1.00000
    181     -11.0876      1.00000
    182     -10.9682      1.00000
    183     -10.7834      1.00000
    184     -10.7230      1.00000
    185     -10.5885      1.00000
    186     -10.4766      1.00000
    187     -10.3331      1.00000
    188     -10.2076      1.00000
    189     -10.0860      1.00000
    190     -10.0703      1.00000
    191      -9.9351      1.00000
    192      -9.8796      1.00000
    193      -9.8261      1.00000
    194      -9.7704      1.00000
    195      -9.7383      1.00000
    196      -9.6908      1.00000
    197      -9.5985      1.00000
    198      -9.4546      1.00000
    199      -9.3945      1.00000
    200      -9.3373      1.00000
    201      -9.2332      1.00000
    202      -9.1402      1.00000
    203      -9.0260      1.00000
    204      -8.9202      1.00000
    205      -8.9057      1.00000
    206      -8.8283      1.00000
    207      -8.8154      1.00000
    208      -8.7476      1.00000
    209      -8.7101      1.00000
    210      -8.6079      1.00000
    211      -8.5724      1.00000
    212      -8.4914      1.00000
    213      -8.4651      1.00000
    214      -8.4236      1.00000
    215      -8.3413      1.00000
    216      -8.2799      1.00000
    217      -8.2401      1.00000
    218      -8.1385      1.00000
    219      -8.0411      1.00000
    220      -8.0087      1.00000
    221      -7.9642      1.00000
    222      -7.9496      1.00000
    223      -7.8474      1.00000
    224      -7.7997      1.00000
    225      -7.7025      1.00000
    226      -7.6612      1.00000
    227      -7.6058      1.00000
    228      -7.5133      1.00000
    229      -7.4391      1.00000
    230      -7.4098      1.00000
    231      -7.3610      1.00000
    232      -7.3304      1.00000
    233      -7.3208      1.00000
    234      -7.2375      1.00000
    235      -7.1404      1.00000
    236      -7.1192      1.00000
    237      -7.0931      1.00000
    238      -6.9716      1.00000
    239      -6.8993      1.00000
    240      -6.8315      1.00000
    241      -6.7948      1.00000
    242      -6.7569      1.00000
    243      -6.7473      1.00000
    244      -6.7208      1.00000
    245      -6.6862      1.00000
    246      -6.6398      1.00000
    247      -6.5805      1.00000
    248      -6.5508      1.00000
    249      -6.5169      1.00000
    250      -6.4583      1.00000
    251      -6.4159      1.00000
    252      -6.3378      1.00000
    253      -6.2925      1.00000
    254      -6.2762      1.00000
    255      -6.2470      1.00000
    256      -6.2151      1.00000
    257      -6.1617      1.00000
    258      -6.1524      1.00000
    259      -6.1050      1.00000
    260      -6.0609      1.00000
    261      -6.0495      1.00000
    262      -6.0030      1.00000
    263      -5.9971      1.00000
    264      -5.9745      1.00000
    265      -5.9492      1.00000
    266      -5.9146      1.00000
    267      -5.8660      1.00000
    268      -5.8449      1.00000
    269      -5.8175      1.00000
    270      -5.7990      1.00000
    271      -5.7345      1.00000
    272      -5.6968      1.00000
    273      -5.6765      1.00000
    274      -5.6550      1.00000
    275      -5.6272      1.00000
    276      -5.5754      1.00000
    277      -5.5658      1.00000
    278      -5.5594      1.00000
    279      -5.5238      1.00000
    280      -5.5171      1.00000
    281      -5.4535      1.00000
    282      -5.4201      1.00000
    283      -5.4099      1.00000
    284      -5.3864      1.00000
    285      -5.3493      1.00000
    286      -5.3049      1.00000
    287      -5.2940      1.00000
    288      -5.2537      1.00000
    289      -5.2404      1.00000
    290      -5.2106      1.00000
    291      -5.2005      1.00000
    292      -5.1824      1.00000
    293      -5.1328      1.00000
    294      -5.1251      1.00000
    295      -5.0976      1.00000
    296      -5.0839      1.00000
    297      -5.0355      1.00000
    298      -5.0113      1.00000
    299      -4.9958      1.00000
    300      -4.9787      1.00000
    301      -4.9645      1.00000
    302      -4.9332      1.00000
    303      -4.9120      1.00000
    304      -4.8972      1.00000
    305      -4.8540      1.00000
    306      -4.8393      1.00000
    307      -4.8197      1.00000
    308      -4.7280      1.00000
    309      -4.7215      1.00000
    310      -4.6816      1.00000
    311      -4.6604      1.00000
    312      -4.6308      1.00000
    313      -4.5832      1.00000
    314      -4.5658      1.00000
    315      -4.5538      1.00000
    316      -4.5322      1.00000
    317      -4.5107      1.00000
    318      -4.4697      1.00000
    319      -4.4358      1.00000
    320      -4.4068      1.00000
    321      -4.3946      1.00000
    322      -4.3459      1.00000
    323      -4.3048      1.00000
    324      -4.2652      1.00000
    325      -4.2415      1.00000
    326      -4.2216      1.00000
    327      -4.2101      1.00000
    328      -4.1968      1.00000
    329      -4.1496      1.00000
    330      -4.1317      1.00000
    331      -4.0383      1.00000
    332      -4.0241      1.00000
    333      -3.9685      1.00000
    334      -3.9520      1.00000
    335      -3.9353      1.00000
    336      -3.8709      1.00000
    337      -3.8590      1.00000
    338      -3.8149      1.00000
    339      -3.7985      1.00000
    340      -3.7684      1.00000
    341      -3.7628      1.00000
    342      -3.7322      1.00000
    343      -3.7132      1.00000
    344      -3.6603      1.00000
    345      -3.6121      1.00000
    346      -3.5830      1.00000
    347      -3.5452      1.00000
    348      -3.5393      1.00000
    349      -3.4973      1.00000
    350      -3.4313      1.00000
    351      -3.3197      1.00000
    352      -3.2970      1.00000
    353      -3.2729      1.00000
    354      -3.2328      1.00000
    355      -3.1985      1.00000
    356      -3.1760      1.00000
    357      -3.1634      1.00000
    358      -3.1494      1.00000
    359      -3.0810      1.00000
    360      -3.0150      1.00000
    361      -2.9473      1.00000
    362      -2.9234      1.00000
    363      -2.8794      1.00000
    364      -2.8548      1.00000
    365      -2.7806      1.00000
    366      -2.7765      1.00000
    367      -2.7153      1.00000
    368      -2.6860      1.00000
    369      -2.5719      1.00000
    370      -2.5395      1.00000
    371      -2.5000      1.00000
    372      -2.3341      1.00000
    373      -2.2902      1.00000
    374      -2.1611      1.00000
    375      -1.7902      1.00000
    376      -1.6762      1.00000
    377      -1.6291      1.00000
    378      -1.4553      1.00000
    379      -1.3081      1.00000
    380      -1.1556      1.00000
    381      -0.5246      1.00000
    382      -0.5055      1.00000
    383      -0.4617      1.00000
    384      -0.3583      1.00000
    385      -0.1635      1.00000
    386       2.0306      0.00000
    387       3.4249      0.00000
    388       4.0755      0.00000
    389       4.4417      0.00000
    390       4.5525      0.00000
    391       4.6153      0.00000
    392       4.6654      0.00000
    393       4.8274      0.00000
    394       5.0626      0.00000
    395       5.1791      0.00000
    396       5.2428      0.00000
    397       5.2976      0.00000
    398       5.3995      0.00000
    399       5.4133      0.00000
    400       5.5226      0.00000
    401       5.5678      0.00000
    402       5.6397      0.00000
    403       5.6564      0.00000
    404       5.7022      0.00000
    405       5.7633      0.00000
    406       5.7843      0.00000
    407       5.8218      0.00000
    408       5.8444      0.00000
    409       5.9820      0.00000
    410       6.0023      0.00000
    411       6.0441      0.00000
    412       6.0686      0.00000
    413       6.0882      0.00000
    414       6.1863      0.00000
    415       6.2464      0.00000
    416       6.2939      0.00000
    417       6.3290      0.00000
    418       6.3623      0.00000
    419       6.4350      0.00000
    420       6.4479      0.00000
    421       6.4863      0.00000
    422       6.5734      0.00000
    423       6.5901      0.00000
    424       6.6096      0.00000
    425       6.6461      0.00000
    426       6.6596      0.00000
    427       6.7859      0.00000
    428       6.8310      0.00000
    429       6.8657      0.00000
    430       6.8811      0.00000
    431       6.9123      0.00000
    432       6.9544      0.00000
    433       7.0541      0.00000
    434       7.0651      0.00000
    435       7.1121      0.00000
    436       7.1322      0.00000
    437       7.1850      0.00000
    438       7.2111      0.00000
    439       7.2265      0.00000
    440       7.2628      0.00000
    441       7.3023      0.00000
    442       7.3190      0.00000
    443       7.3635      0.00000
    444       7.3951      0.00000
    445       7.4155      0.00000
    446       7.4313      0.00000
    447       7.4804      0.00000
    448       7.5032      0.00000
    449       7.5201      0.00000
    450       7.5389      0.00000
    451       7.5603      0.00000
    452       7.6219      0.00000
    453       7.6464      0.00000
    454       7.6657      0.00000
    455       7.6761      0.00000
    456       7.7107      0.00000
    457       7.7160      0.00000
    458       7.7591      0.00000
    459       7.7689      0.00000
    460       7.8277      0.00000
    461       7.8455      0.00000
    462       7.9053      0.00000
    463       7.9062      0.00000
    464       7.9326      0.00000
    465       7.9664      0.00000
    466       7.9798      0.00000
    467       8.0202      0.00000
    468       8.0423      0.00000
    469       8.0623      0.00000
    470       8.1048      0.00000
    471       8.1272      0.00000
    472       8.1388      0.00000
    473       8.1738      0.00000
    474       8.1945      0.00000
    475       8.2344      0.00000
    476       8.2579      0.00000
    477       8.2820      0.00000
    478       8.3221      0.00000
    479       8.3546      0.00000
    480       8.3665      0.00000
    481       8.4131      0.00000
    482       8.4346      0.00000
    483       8.4600      0.00000
    484       8.4878      0.00000
    485       8.5257      0.00000
    486       8.5337      0.00000
    487       8.5820      0.00000
    488       8.6130      0.00000
    489       8.6183      0.00000
    490       8.6676      0.00000
    491       8.7016      0.00000
    492       8.7495      0.00000
    493       8.7880      0.00000
    494       8.8259      0.00000
    495       8.8625      0.00000
    496       8.8862      0.00000
    497       8.9150      0.00000
    498       8.9522      0.00000
    499       8.9602      0.00000
    500       9.0173      0.00000
    501       9.0410      0.00000
    502       9.0838      0.00000
    503       9.1598      0.00000
    504       9.1734      0.00000
    505       9.1853      0.00000
    506       9.2028      0.00000
    507       9.2201      0.00000
    508       9.2603      0.00000
    509       9.2732      0.00000
    510       9.3124      0.00000
    511       9.4156      0.00000
    512       9.4355      0.00000
    513       9.4723      0.00000
    514       9.4989      0.00000
    515       9.5226      0.00000
    516       9.5702      0.00000
    517       9.5889      0.00000
    518       9.6068      0.00000
    519       9.6525      0.00000
    520       9.7357      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.951  16.075 -16.313  -0.016  -0.001   0.029  -0.014   0.001
 16.075   3.727  -6.572  -0.000  -0.006   0.001  -0.001  -0.008
-16.313  -6.572  15.436  -0.000   0.004   0.001   0.000  -0.005
 -0.016  -0.000  -0.000 -73.324   0.002  -0.031 -63.928   0.004
 -0.001  -0.006   0.004   0.002 -73.279  -0.021   0.004 -63.888
  0.029   0.001   0.001  -0.031  -0.021 -73.307  -0.029  -0.021
 -0.014  -0.001   0.000 -63.928   0.004  -0.029 -55.791   0.004
  0.001  -0.008  -0.005   0.004 -63.888  -0.021   0.004 -55.755
  0.025   0.003   0.004  -0.029  -0.021 -63.911  -0.026  -0.020
 -0.000   0.007  -0.009   8.554  -0.009   0.001   4.993  -0.013
  0.033   0.017  -0.059  -0.009   8.554   0.014  -0.013   4.988
 -0.010  -0.017   0.040   0.001   0.014   8.539   0.008   0.022
 -0.037  -0.003  -0.017   0.016   0.000  -0.015   0.016   0.002
  0.005   0.005   0.009   0.011  -0.010   0.000   0.008  -0.010
  0.023  -0.001  -0.005   0.007   0.012  -0.010   0.006   0.010
 -0.028  -0.009  -0.015   0.000   0.014   0.013   0.002   0.014
  0.011   0.005   0.005   0.008   0.001   0.015   0.005  -0.000
  0.006  -0.004   0.064  -0.004   0.008  -0.005  -0.002   0.006
  0.014   0.000  -0.045  -0.016   0.004   0.008  -0.017   0.003
 -0.021   0.001   0.009  -0.004  -0.010   0.004  -0.003  -0.014
 -0.013  -0.001   0.086   0.008  -0.002  -0.027   0.006  -0.000
  0.008  -0.000  -0.040  -0.015  -0.005  -0.004  -0.011  -0.004
  0.015   0.026  -0.017  -0.012  -0.013   0.022  -0.015  -0.014
 -0.026  -0.017   0.010   0.023   0.003  -0.013   0.023   0.005
  0.014   0.001   0.004  -0.002   0.015   0.006  -0.002   0.015
  0.040   0.034  -0.024  -0.013  -0.011   0.037  -0.014  -0.014
 -0.021  -0.016   0.011   0.016   0.007  -0.010   0.016   0.007
 -0.009  -0.002   0.023   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.008   0.004  -0.006  -0.005
 -0.000   0.000   0.002   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.015  -0.003   0.003   0.008  -0.002   0.004
  0.000  -0.000  -0.003   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000   0.000   0.008  -0.001   0.006   0.006  -0.000
  0.012   0.013   0.002  -0.005   0.006   0.017  -0.007   0.004
 -0.007  -0.010  -0.004   0.011   0.010   0.005   0.014   0.013
 -0.001   0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.007
 -0.004  -0.006  -0.003   0.001  -0.020  -0.009   0.002  -0.017
  0.002   0.000  -0.006  -0.008   0.019  -0.006  -0.008   0.021
  0.003   0.005   0.005   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.001  -0.002  -0.021   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.916  16.059 -16.331  -0.025  -0.011   0.043  -0.023  -0.011
 16.059   3.748  -6.501   0.005  -0.002  -0.005   0.005  -0.001
-16.331  -6.501  15.832  -0.020  -0.031   0.039  -0.010  -0.017
 -0.025   0.005  -0.020 -73.300  -0.006  -0.010 -63.913  -0.001
 -0.011  -0.002  -0.031  -0.006 -73.259   0.003  -0.001 -63.877
  0.043  -0.005   0.039  -0.010   0.003 -73.300  -0.015  -0.005
 -0.023   0.005  -0.010 -63.913  -0.001  -0.015 -55.779   0.002
 -0.011  -0.001  -0.017  -0.001 -63.877  -0.005   0.002 -55.746
  0.039  -0.006   0.021  -0.015  -0.005 -63.907  -0.017  -0.009
 -0.024  -0.002   0.027   8.539  -0.041   0.052   4.988  -0.046
 -0.005   0.006   0.033  -0.041   8.534   0.073  -0.046   4.979
  0.033  -0.003  -0.044   0.052   0.073   8.476   0.059   0.082
 -0.016  -0.028   0.031   0.020   0.009  -0.028   0.016   0.009
 -0.003   0.021  -0.022   0.009  -0.015   0.009   0.009  -0.012
  0.025  -0.007   0.007   0.008   0.016  -0.011   0.006   0.017
 -0.002  -0.038   0.040   0.009   0.021  -0.001   0.009   0.016
  0.003   0.016  -0.016   0.001  -0.005   0.019  -0.001  -0.004
 -0.035   0.013   0.073  -0.016  -0.005   0.017  -0.016  -0.003
  0.037  -0.011  -0.053  -0.007   0.014  -0.005  -0.005   0.013
 -0.029   0.005   0.015  -0.007  -0.010   0.008  -0.007  -0.007
 -0.060   0.018   0.096  -0.005  -0.019  -0.002  -0.003  -0.017
  0.025  -0.007  -0.043  -0.010   0.003  -0.016  -0.009   0.002
  0.081   0.041  -0.021   0.034   0.003  -0.019   0.031   0.002
 -0.065  -0.028   0.013  -0.018  -0.024   0.003  -0.017  -0.023
  0.028   0.004   0.000   0.011  -0.018  -0.018   0.010  -0.018
  0.116   0.054  -0.026   0.003   0.039  -0.023   0.002   0.037
 -0.050  -0.024   0.012   0.024  -0.002   0.035   0.025  -0.002
 -0.007  -0.002   0.011   0.013   0.006  -0.025   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.017
  0.000  -0.000  -0.002   0.003   0.012   0.002   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.005   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.024   0.002   0.002  -0.017
 -0.002  -0.001  -0.000  -0.005   0.013  -0.023  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.009   0.013  -0.000
  0.014   0.005   0.004  -0.023  -0.017   0.045  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.042  -0.038   0.042   0.046
 -0.000  -0.001  -0.000  -0.014  -0.013   0.000  -0.013  -0.018
 -0.005   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.000   0.030  -0.019  -0.001   0.039
  0.004  -0.001   0.002  -0.003  -0.022   0.035   0.001  -0.025
  0.001   0.001   0.000  -0.024  -0.000  -0.008  -0.029  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001   0.000   0.001   0.001  -0.000  -0.001   0.000   0.001  -0.000   0.001  -0.000  -0.000   0.001
  0.003   1.112  -0.000   0.033  -0.164   0.042  -0.035   0.175  -0.045  -0.000  -0.006   0.003   0.171  -0.116   0.007   0.223
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.033   0.001   2.299   0.232  -0.324  -0.336  -0.248   0.347   0.010   0.006  -0.009   0.047  -0.047   0.015   0.058
  0.000  -0.164   0.002   0.232   2.476  -0.460  -0.248  -0.524   0.493   0.006   0.016  -0.013   0.039  -0.009  -0.015   0.037
  0.001   0.042  -0.003  -0.324  -0.460   2.726   0.347   0.493  -0.793  -0.009  -0.013   0.022  -0.105   0.059  -0.040  -0.100
  0.001  -0.035  -0.001  -0.336  -0.248   0.347   0.381   0.265  -0.371  -0.010  -0.007   0.010  -0.051   0.051  -0.017  -0.064
 -0.000   0.175  -0.002  -0.248  -0.524   0.493   0.265   0.580  -0.527  -0.007  -0.015   0.014  -0.042   0.010   0.016  -0.041
 -0.001  -0.045   0.002   0.347   0.493  -0.793  -0.371  -0.527   0.870   0.010   0.014  -0.022   0.115  -0.064   0.044   0.109
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.000   0.000   0.002
  0.001  -0.006   0.000   0.006   0.016  -0.013  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.000   0.003  -0.000  -0.009  -0.013   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.171  -0.000   0.047   0.039  -0.105  -0.051  -0.042   0.115   0.001   0.002  -0.004   1.967   0.021  -0.001  -0.037
 -0.000  -0.116   0.000  -0.047  -0.009   0.059   0.051   0.010  -0.064  -0.000  -0.000   0.002   0.021   1.988   0.002   0.025
 -0.000   0.007   0.000   0.015  -0.015  -0.040  -0.017   0.016   0.044   0.000   0.001  -0.001  -0.001   0.002   2.000  -0.005
  0.001   0.223  -0.001   0.058   0.037  -0.100  -0.064  -0.041   0.109   0.002   0.001  -0.002  -0.037   0.025  -0.005   1.949
 -0.000  -0.099   0.000  -0.090  -0.018   0.035   0.098   0.020  -0.038  -0.003  -0.001   0.001   0.015  -0.008   0.001   0.027
  0.000  -0.021  -0.000  -0.024  -0.022   0.038   0.026   0.023  -0.042  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.016   0.000   0.019   0.018  -0.023  -0.021  -0.020   0.025   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.007   0.001   0.013   0.008  -0.001  -0.014  -0.000   0.000   0.000  -0.002  -0.001  -0.012   0.002
  0.001  -0.030  -0.000  -0.022  -0.033   0.045   0.024   0.036  -0.049  -0.001  -0.001   0.001   0.003  -0.001   0.002  -0.006
 -0.000   0.014   0.000   0.011   0.012  -0.025  -0.011  -0.013   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.023   0.011   0.012  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.002   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.001  -0.002
  0.000  -0.001  -0.000  -0.001  -0.007   0.001   0.000   0.005  -0.001  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.013  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.001   0.014  -0.002  -0.001  -0.009   0.002   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.013   0.021   0.007   0.012  -0.017  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.002   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.613  -0.001  -0.168  -0.390   0.384   0.184   0.425  -0.419  -0.005  -0.012   0.012  -0.102   0.069  -0.022  -0.121
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.168   0.000   0.060   0.097  -0.107  -0.066  -0.108   0.119   0.002   0.003  -0.003   0.068  -0.064   0.018   0.026
 -0.000  -0.390   0.001   0.097   0.233  -0.220  -0.108  -0.254   0.243   0.003   0.007  -0.007   0.039  -0.044  -0.046   0.086
  0.001   0.384  -0.001  -0.107  -0.220   0.245   0.119   0.243  -0.270  -0.003  -0.007   0.007  -0.070   0.031  -0.041  -0.104
  0.000   0.184  -0.000  -0.066  -0.108   0.119   0.072   0.119  -0.133  -0.002  -0.003   0.004  -0.074   0.070  -0.020  -0.028
  0.000   0.425  -0.001  -0.108  -0.254   0.243   0.119   0.277  -0.268  -0.003  -0.008   0.008  -0.042   0.048   0.051  -0.093
 -0.001  -0.419   0.001   0.119   0.243  -0.270  -0.133  -0.268   0.297   0.004   0.008  -0.009   0.077  -0.034   0.045   0.113
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.102   0.001   0.068   0.039  -0.070  -0.074  -0.042   0.077   0.003   0.001  -0.003   0.009  -0.008   0.000   0.017
  0.000   0.069  -0.000  -0.064  -0.044   0.031   0.070   0.048  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.001  -0.012
 -0.000  -0.022   0.000   0.018  -0.046  -0.041  -0.020   0.051   0.045   0.001  -0.002  -0.002   0.000  -0.001  -0.007   0.002
 -0.000  -0.121   0.001   0.026   0.086  -0.104  -0.028  -0.093   0.113   0.001   0.003  -0.004   0.017  -0.012   0.002   0.015
  0.000   0.049  -0.000   0.004  -0.018   0.067  -0.005   0.020  -0.073   0.000  -0.001   0.003  -0.007   0.005   0.000  -0.007
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.004  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.002  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.003  -0.002  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   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   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.005   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.002  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.003  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
 -0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0072: real time      0.0072
    FORNL :  cpu time      0.2700: real time      0.2707
    STRESS:  cpu time      2.6880: real time      2.6950
    FORCOR:  cpu time      0.4330: real time      0.4340
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   992.80773   992.80773   992.80773
  Ewald    3025.32694  -567.72335 -5379.73778  -402.87926   301.68172 -2242.54653
  Hartree 25691.19455 22644.25907 18338.42324  -404.75855   260.48391 -2108.86224
  E(xc)   -4580.27258 -4580.35285 -4579.10130    -0.03286     0.20828    -0.30164
  Local  -44096.83210-37466.07637-28345.60411   805.00539  -560.29386  4348.48025
  n-local   443.07456   429.00379   416.99733     0.68111    -2.16015     3.57348
  augment  3756.17371  3757.25931  3759.50382     0.80972    -0.51912     0.53015
  Kinetic 14770.10051 14791.02646 14799.12081     0.55837     1.29972    -0.76813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.57332     0.20378     2.40974    -0.61608     0.70051     0.10534
  in kB       1.09330     0.14161     1.67453    -0.42811     0.48679     0.07320
  external pressure =        0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.62
      direct lattice vectors                 reciprocal lattice vectors
    13.844041408  0.151090028  0.067327091     0.071777931  0.041723340 -0.000009306
    -6.788598947 11.678606139 -0.121401145    -0.000932100  0.085092167  0.000704754
     0.069621799 -0.116611572 14.171797490    -0.000348986  0.000530714  0.070568761

  length of vectors
    13.845029564 13.508873205 14.172448256     0.083023542  0.085100190  0.070571619


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.259E+03 -.234E+03 -.619E+02   -.262E+03 0.234E+03 0.697E+02   0.332E+01 -.504E-01 -.770E+01
   0.204E+03 -.691E+02 0.317E+03   -.202E+03 0.733E+02 -.311E+03   -.143E+01 -.410E+01 -.647E+01
   -.642E+02 -.279E+03 -.204E+03   0.669E+02 0.288E+03 0.211E+03   -.268E+01 -.863E+01 -.704E+01
   -.152E+03 -.196E+03 0.146E+03   0.152E+03 0.198E+03 -.145E+03   0.363E+00 -.202E+01 -.104E+01
   0.302E+03 0.184E+03 -.285E+03   -.302E+03 -.187E+03 0.283E+03   -.852E+00 0.233E+01 0.125E+01
   -.322E+02 -.292E+03 -.229E+03   0.300E+02 0.292E+03 0.229E+03   0.223E+01 0.144E+00 -.248E+00
   0.355E+03 0.613E+02 -.204E+03   -.345E+03 -.710E+02 0.201E+03   -.969E+01 0.953E+01 0.294E+01
   -.139E+03 0.563E+03 0.384E+03   0.128E+03 -.562E+03 -.376E+03   0.105E+02 -.124E+01 -.871E+01
   -.288E+02 0.345E+03 0.281E+03   0.295E+02 -.344E+03 -.279E+03   -.763E+00 -.396E+00 -.177E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.368E-01 0.743E+01 0.170E+01
   0.258E+02 0.287E+03 0.294E+03   -.164E+02 -.291E+03 -.289E+03   -.937E+01 0.366E+01 -.477E+01
   -.260E+03 0.240E+02 -.282E+03   0.260E+03 -.279E+02 0.275E+03   0.544E+00 0.387E+01 0.685E+01
   0.953E+01 -.273E+03 -.151E+03   -.136E+02 0.269E+03 0.154E+03   0.407E+01 0.412E+01 -.322E+01
   -.749E+02 0.225E+03 0.187E+03   0.701E+02 -.224E+03 -.187E+03   0.476E+01 -.116E+01 -.180E+00
   -.489E+03 -.269E+03 0.232E+03   0.489E+03 0.266E+03 -.235E+03   -.791E+00 0.246E+01 0.344E+01
   0.148E+03 0.459E+03 0.300E+03   -.145E+03 -.463E+03 -.301E+03   -.218E+01 0.458E+01 0.858E+00
   -.240E+03 0.905E+02 -.150E+03   0.238E+03 -.913E+02 0.155E+03   0.186E+01 0.889E+00 -.448E+01
   -.348E+03 0.251E+03 -.329E+03   0.348E+03 -.251E+03 0.323E+03   0.186E+00 0.501E+00 0.542E+01
   0.283E+03 -.640E+02 0.218E+03   -.283E+03 0.672E+02 -.207E+03   0.900E+00 -.323E+01 -.108E+02
   0.338E+03 -.238E+03 0.133E+03   -.338E+03 0.243E+03 -.140E+03   -.507E+00 -.521E+01 0.662E+01
   -.410E+02 -.301E+03 -.162E+03   0.290E+02 0.301E+03 0.166E+03   0.120E+02 0.228E+00 -.327E+01
   0.157E+03 0.188E+03 -.138E+03   -.159E+03 -.180E+03 0.141E+03   0.225E+01 -.801E+01 -.342E+01
   -.274E+02 -.365E+03 -.374E+03   0.321E+02 0.365E+03 0.370E+03   -.465E+01 0.930E-01 0.395E+01
   0.105E+03 0.377E+02 -.540E+02   -.106E+03 -.323E+02 0.536E+02   0.520E+00 -.583E+01 0.480E+00
   0.127E+03 0.116E+03 -.154E+03   -.125E+03 -.120E+03 0.152E+03   -.237E+01 0.492E+01 0.243E+01
   -.422E+02 -.168E+03 -.133E+03   0.463E+02 0.170E+03 0.129E+03   -.438E+01 -.145E+01 0.400E+01
   0.799E+02 -.100E+03 0.994E+02   -.803E+02 0.101E+03 -.967E+02   0.398E+00 0.722E-02 -.288E+01
   0.184E+03 -.850E+02 0.123E+03   -.184E+03 0.854E+02 -.128E+03   -.213E+00 -.314E+00 0.559E+01
   -.728E+02 0.778E+02 -.959E+02   0.745E+02 -.760E+02 0.101E+03   -.173E+01 -.203E+01 -.567E+01
   -.158E+03 0.904E+02 -.149E+03   0.158E+03 -.899E+02 0.148E+03   0.265E+00 -.584E+00 0.889E+00
   -.585E+02 0.961E+02 -.111E+03   0.586E+02 -.971E+02 0.109E+03   -.237E+00 0.107E+01 0.195E+01
   0.744E+02 0.134E+03 0.517E+02   -.780E+02 -.135E+03 -.496E+02   0.380E+01 0.855E+00 -.228E+01
   -.954E+02 -.469E+02 0.799E+02   0.922E+02 0.511E+02 -.784E+02   0.336E+01 -.426E+01 -.170E+01
   -.133E+03 -.464E+02 0.976E+02   0.138E+03 0.439E+02 -.967E+02   -.538E+01 0.251E+01 -.104E+01
   -.158E+03 -.154E+03 0.841E+02   0.159E+03 0.156E+03 -.852E+02   -.120E+01 -.197E+01 0.103E+01
   0.670E+02 -.662E+02 0.123E+03   -.664E+02 0.605E+02 -.128E+03   -.233E+00 0.605E+01 0.529E+01
   0.947E+02 0.754E+02 -.391E+02   -.925E+02 -.763E+02 0.429E+02   -.215E+01 0.102E+01 -.395E+01
   -.114E+03 0.222E+03 -.163E+03   0.149E+03 -.225E+03 0.169E+03   -.350E+02 0.297E+01 -.574E+01
   -.208E+03 0.222E+03 -.100E+03   0.225E+03 -.239E+03 0.972E+02   -.169E+02 0.170E+02 0.299E+01
   0.633E+02 -.133E+03 -.256E+03   -.445E+02 0.143E+03 0.279E+03   -.188E+02 -.979E+01 -.232E+02
   -.109E+03 -.158E+03 0.319E+03   0.130E+03 0.153E+03 -.342E+03   -.209E+02 0.565E+01 0.234E+02
   0.228E+03 0.584E+02 0.293E+03   -.233E+03 -.461E+02 -.320E+03   0.471E+01 -.124E+02 0.272E+02
   0.356E+02 -.422E+02 -.391E+03   -.118E+02 0.529E+02 0.413E+03   -.240E+02 -.108E+02 -.215E+02
   -.984E+02 -.110E+03 0.266E+03   0.128E+03 0.919E+02 -.274E+03   -.301E+02 0.187E+02 0.751E+01
   -.887E+02 -.236E+03 -.219E+03   0.101E+03 0.254E+03 0.223E+03   -.128E+02 -.174E+02 -.480E+01
   0.178E+03 -.215E+03 0.131E+03   -.196E+03 0.232E+03 -.129E+03   0.176E+02 -.166E+02 -.253E+01
   -.106E+03 -.537E+02 0.350E+03   0.101E+03 0.683E+02 -.356E+03   0.561E+01 -.146E+02 0.684E+01
   -.127E+03 -.108E+03 -.342E+03   0.128E+03 0.963E+02 0.363E+03   -.102E+01 0.121E+02 -.210E+02
   0.774E+02 -.711E+02 0.384E+03   -.570E+02 0.568E+02 -.406E+03   -.205E+02 0.143E+02 0.216E+02
   0.794E+02 0.110E+03 -.302E+03   -.101E+03 -.939E+02 0.326E+03   0.216E+02 -.157E+02 -.232E+02
   -.274E+02 0.144E+03 0.262E+03   0.126E+01 -.157E+03 -.279E+03   0.263E+02 0.126E+02 0.174E+02
   0.193E+02 0.115E+03 -.419E+03   -.397E+02 -.107E+03 0.444E+03   0.204E+02 -.779E+01 -.248E+02
   -.195E+03 0.141E+03 0.289E+03   0.191E+03 -.156E+03 -.308E+03   0.460E+01 0.141E+02 0.194E+02
   0.110E+03 0.139E+03 -.311E+03   -.130E+03 -.129E+03 0.331E+03   0.203E+02 -.101E+02 -.205E+02
   -.595E+02 0.338E+01 0.358E+03   0.415E+02 -.193E+02 -.380E+03   0.182E+02 0.160E+02 0.225E+02
   -.578E+02 -.243E+03 0.522E+01   0.472E+02 0.251E+03 -.139E+01   0.107E+02 -.859E+01 -.393E+01
   -.704E+02 -.193E+03 -.121E+03   0.674E+02 0.198E+03 0.131E+03   0.301E+01 -.533E+01 -.978E+01
   0.371E+03 -.510E+02 0.227E+03   -.400E+03 0.373E+02 -.237E+03   0.283E+02 0.138E+02 0.961E+01
   -.162E+03 0.372E+03 -.305E+02   0.187E+03 -.389E+03 0.425E+02   -.259E+02 0.171E+02 -.121E+02
   -.367E+03 -.290E+03 -.499E+02   0.379E+03 0.316E+03 0.647E+02   -.122E+02 -.261E+02 -.149E+02
   0.379E+03 0.419E+02 0.474E+02   -.407E+03 -.640E+02 -.417E+02   0.278E+02 0.222E+02 -.580E+01
   -.194E+03 0.247E+03 0.158E+03   0.232E+03 -.253E+03 -.163E+03   -.378E+02 0.539E+01 0.501E+01
   0.443E+03 -.353E+02 -.182E+03   -.463E+03 0.341E+02 0.195E+03   0.207E+02 0.127E+01 -.136E+02
   -.131E+02 0.432E+03 -.104E+03   0.319E+02 -.450E+03 0.127E+03   -.188E+02 0.185E+02 -.228E+02
   0.821E+02 -.397E+03 0.105E+02   -.106E+03 0.412E+03 -.262E+02   0.235E+02 -.157E+02 0.158E+02
   -.378E+03 0.783E+02 0.168E+02   0.404E+03 -.649E+02 -.304E+02   -.258E+02 -.135E+02 0.136E+02
   0.210E+03 -.348E+03 -.199E+02   -.242E+03 0.363E+03 0.127E+02   0.323E+02 -.145E+02 0.718E+01
   0.506E+02 -.332E+03 0.122E+03   -.751E+02 0.345E+03 -.146E+03   0.244E+02 -.133E+02 0.232E+02
   -.306E+03 -.147E+03 -.229E+03   0.323E+03 0.180E+03 0.235E+03   -.167E+02 -.335E+02 -.618E+01
   -.378E+03 0.573E+02 -.558E+02   0.406E+03 -.394E+02 0.448E+02   -.277E+02 -.181E+02 0.111E+02
   0.338E+03 0.314E+03 -.141E+03   -.342E+03 -.346E+03 0.138E+03   0.342E+01 0.320E+02 0.255E+01
   0.582E+02 0.205E+03 0.132E+03   -.566E+02 -.210E+03 -.140E+03   -.155E+01 0.499E+01 0.873E+01
   0.237E+02 0.206E+03 0.200E+03   -.437E+02 -.197E+03 -.199E+03   0.201E+02 -.917E+01 -.287E+00
   -.101E+03 -.235E+03 -.389E+03   0.112E+03 0.243E+03 0.409E+03   -.103E+02 -.821E+01 -.203E+02
   -.741E+02 -.319E+03 -.383E+03   0.766E+02 0.333E+03 0.404E+03   -.254E+01 -.144E+02 -.203E+02
   0.178E+03 0.149E+03 -.297E+03   -.205E+03 -.132E+03 0.322E+03   0.271E+02 -.166E+02 -.241E+02
   -.972E+01 0.191E+03 0.298E+03   -.148E+02 -.200E+03 -.322E+03   0.245E+02 0.836E+01 0.242E+02
   -.271E+02 -.220E+03 0.377E+03   0.334E+02 0.219E+03 -.408E+03   -.632E+01 0.184E+01 0.307E+02
   0.731E+02 0.248E+03 -.463E+03   -.783E+02 -.246E+03 0.494E+03   0.532E+01 -.240E+01 -.306E+02
   0.575E+02 0.321E+03 0.395E+03   -.604E+02 -.335E+03 -.413E+03   0.293E+01 0.135E+02 0.177E+02
   0.285E+03 0.105E+02 -.270E+03   -.294E+03 -.352E+02 0.293E+03   0.830E+01 0.249E+02 -.229E+02
   -.137E+03 -.125E+03 0.344E+03   0.157E+03 0.101E+03 -.366E+03   -.193E+02 0.238E+02 0.212E+02
   -.287E+03 -.257E+03 0.374E+03   0.311E+03 0.249E+03 -.401E+03   -.235E+02 0.791E+01 0.270E+02
   0.825E+01 -.206E+03 -.418E+03   0.162E+02 0.209E+03 0.444E+03   -.244E+02 -.317E+01 -.265E+02
   0.108E+03 0.398E+03 0.500E+03   -.118E+03 -.411E+03 -.523E+03   0.957E+01 0.130E+02 0.231E+02
   0.216E+03 -.468E+02 0.278E+03   -.213E+03 0.711E+02 -.293E+03   -.304E+01 -.245E+02 0.144E+02
   -.172E+03 0.430E+02 -.332E+03   0.170E+03 -.651E+02 0.356E+03   0.216E+01 0.222E+02 -.243E+02
   0.314E+03 -.100E+03 0.308E+03   -.310E+03 0.126E+03 -.322E+03   -.395E+01 -.261E+02 0.134E+02
   0.179E+03 0.951E+02 0.354E+03   -.176E+03 -.844E+02 -.373E+03   -.352E+01 -.109E+02 0.193E+02
   -.171E+03 0.163E+02 -.314E+03   0.162E+03 -.405E+02 0.327E+03   0.937E+01 0.244E+02 -.140E+02
   -.303E+03 0.934E+02 -.343E+03   0.301E+03 -.118E+03 0.356E+03   0.135E+01 0.248E+02 -.131E+02
   0.177E+03 -.380E+03 0.121E+02   -.186E+03 0.399E+03 -.834E+01   0.935E+01 -.197E+02 -.361E+01
   0.162E+03 -.442E+03 0.498E+02   -.167E+03 0.465E+03 -.532E+02   0.500E+01 -.223E+02 0.341E+01
   0.772E+02 0.214E+03 -.460E+02   -.756E+02 -.221E+03 0.232E+02   -.156E+01 0.779E+01 0.228E+02
   -.124E+03 0.808E+01 -.205E+03   0.119E+03 -.105E+02 0.201E+03   0.570E+01 0.244E+01 0.416E+01
   0.198E+03 0.312E+03 -.121E+03   -.203E+03 -.312E+03 0.953E+02   0.517E+01 0.573E+00 0.254E+02
   0.349E+03 0.339E+03 0.974E+02   -.368E+03 -.354E+03 -.108E+03   0.184E+02 0.147E+02 0.103E+02
   -.330E+03 -.724E+02 -.300E+02   0.351E+03 0.850E+02 0.702E+01   -.218E+02 -.126E+02 0.229E+02
   -.443E+03 -.682E+02 -.890E+02   0.459E+03 0.787E+02 0.665E+02   -.160E+02 -.105E+02 0.226E+02
   0.127E+03 -.369E+03 -.937E+02   -.134E+03 0.386E+03 0.676E+02   0.669E+01 -.168E+02 0.262E+02
   0.303E+03 0.685E+02 0.454E+02   -.319E+03 -.818E+02 -.200E+02   0.155E+02 0.134E+02 -.255E+02
   -.898E+02 0.234E+03 0.280E+02   0.957E+02 -.240E+03 -.272E+01   -.594E+01 0.629E+01 -.254E+02
   0.432E+03 0.407E+02 0.140E+03   -.452E+03 -.472E+02 -.134E+03   0.197E+02 0.653E+01 -.588E+01
   0.317E+03 -.170E+02 0.641E+02   -.349E+03 0.195E+02 -.679E+02   0.318E+02 -.252E+01 0.378E+01
   -.261E+03 0.477E+03 -.796E+02   0.272E+03 -.502E+03 0.883E+02   -.109E+02 0.252E+02 -.881E+01
   -.239E+03 0.525E+03 -.834E+02   0.248E+03 -.546E+03 0.909E+02   -.866E+01 0.211E+02 -.748E+01
   -.185E+03 -.202E+03 0.760E+02   0.197E+03 0.206E+03 -.518E+02   -.124E+02 -.382E+01 -.243E+02
   -.175E+03 -.264E+03 0.787E+02   0.180E+03 0.279E+03 -.556E+02   -.488E+01 -.155E+02 -.231E+02
   -.135E+03 -.309E+03 0.135E+02   0.133E+03 0.306E+03 0.644E+01   0.248E+01 0.264E+01 -.200E+02
 -----------------------------------------------------------------------------------------------
   -.189E+02 -.166E+02 0.247E+02   0.131E-11 0.284E-12 -.821E-12   0.190E+02 0.170E+02 -.245E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02562      3.89526      4.16109         0.051597     -0.031624      0.159730
     -1.27551      2.56227     12.48982        -0.024376      0.026449     -0.164545
     12.26406      2.86672      1.46504        -0.048728      0.016251     -0.017975
      3.13587      7.72046      7.84691        -0.046256     -0.000071      0.013913
      4.06389      3.90152      6.25063        -0.064205      0.017299     -0.062628
     -1.22141     10.37858     10.95256         0.006142     -0.030037     -0.016461
      5.19694      9.19622      1.40152         0.075719     -0.170395      0.037897
      8.35809      1.46308      3.06545        -0.016911     -0.011587      0.023707
      8.67265      8.89765     12.78592        -0.033267      0.020709      0.025223
     -3.69629     11.37728     12.80083        -0.034094     -0.012196     -0.015723
      5.60195      8.83422     12.55437         0.002254     -0.024934      0.024617
      8.36759      9.22052      1.50310        -0.000066      0.021502      0.014100
      1.51559      2.74321      1.63616         0.005055      0.011149      0.030093
     -1.36357      5.14126      7.68506         0.003207     -0.019296      0.004102
      9.87831      4.18822      3.21574        -0.070824      0.077263      0.011689
      5.36759      1.31882      3.07894        -0.033031     -0.007473     -0.024084
      1.75032      5.07398     10.99401        -0.018701      0.003505      0.018995
      8.63950      1.18901      6.13856         0.024836      0.011919      0.003792
     -1.37165     10.49939      7.88984        -0.012548     -0.022899      0.007559
      5.36055      6.78785      3.26245        -0.021244     -0.015519     -0.027821
      1.78832     10.48796     10.93617        -0.004521     -0.006504     -0.001540
     -2.71145      7.76077     10.84238        -0.000225     -0.021957      0.017176
      8.57459      6.49423      6.44022         0.015869      0.014372      0.004989
     -1.33023      5.06145     10.91127        -0.089376     -0.100502      0.034735
      5.57063      1.33777      6.30948        -0.044687     -0.063556      0.209485
      5.51613      6.61378      6.46643        -0.115942     -0.145520      0.055241
     -2.91420      7.73730      7.70518         0.003694      0.036374     -0.012857
      3.80045      4.02266      3.15182        -0.028296      0.089912      0.032915
      3.21513      7.76557     11.00832         0.057988     -0.066518      0.031409
     10.19195      3.93171      6.34292         0.025120     -0.053308      0.004353
      3.00844      0.05997      1.79633        -0.171250     -0.012648      0.100711
      1.73407      5.05818      7.74268         0.064094     -0.059927     -0.039785
      1.74669     10.33726      7.71707        -0.017794      0.078279     -0.104051
      1.80201      2.49690     12.61004        -0.025805     -0.087295     -0.045203
      8.39213      6.75110      3.22870        -0.218473      0.136030     -0.016582
     11.01908      0.02808     12.47375         0.325206      0.035306      0.052805
     10.72841      0.29933      1.31137         0.087275     -0.010579      0.045686
     11.96522      1.18845      1.45345        -0.057161     -0.062566     -0.003624
     -1.30732      8.75537     10.78576         0.032523      0.018059      0.001593
      0.08801      5.25583     11.44353         0.033812      0.016522      0.026805
     -1.89527      6.69938      7.15879         0.000118      0.016414     -0.018950
      2.28384      6.44797      7.27108         0.008521      0.036715     -0.002458
      7.01520      1.52261      6.74034        -0.087046     -0.014055      0.025742
      5.20131     10.58120     12.24456        -0.104773      0.124774     -0.010523
      6.69475      9.69302      1.56337        -0.044813      0.076860     -0.000989
     -5.07430     10.36868     12.86475         0.000768     -0.003779      0.019779
      8.51177      3.08615      3.13300        -0.015887     -0.016469     -0.032123
      4.87415      5.21641      6.75237         0.086262      0.183648      0.004094
      4.70510      2.91475      2.65268         0.047544     -0.009841     -0.020052
      2.36028      8.90913     11.48932        -0.032090      0.058593      0.033141
      0.29418     10.10520      7.37614         0.058578     -0.007563     -0.019853
      9.21177      4.94859      6.94765        -0.019497      0.042692      0.030565
      0.28574      2.28068     12.19096         0.092574     -0.012428     -0.028131
      2.06240      1.21107      2.20077         0.053938     -0.090165     -0.016159
      6.97005      6.39373      2.73487         0.171660     -0.032086      0.033056
     11.09446      3.56042      2.22748         0.073015     -0.068771     -0.089903
     -2.32428     10.91313     11.95621         0.016217     -0.015034      0.002949
     -1.83429      3.66691     11.44137         0.019393      0.042052      0.006835
     11.53584      4.01766      7.07499         0.022753     -0.019071     -0.014370
      4.67290      7.58721      7.35426         0.039795      0.001811     -0.017589
      4.92627      0.12490      6.93127         0.020508      0.113157     -0.065665
      4.67230      7.94865     11.31429        -0.036581     -0.035140     -0.008178
      4.71340      8.18145      2.54048         0.014004      0.082855     -0.007063
      4.22561      0.08627      2.72429         0.056791     -0.005894      0.016914
     -4.23052      7.60875      6.92661         0.011242      0.025956      0.012367
      2.32666      3.65677     11.76925         0.025568     -0.041110      0.017450
      2.42026      3.94925      2.54043         0.018276      0.011702     -0.031804
      3.02864     11.64090     11.46648        -0.160429     -0.012357     -0.111131
      8.74010      8.17415      2.88666        -0.042145     -0.083254      0.022664
      2.37698     11.48759      6.96431        -0.030768     -0.095337      0.044280
      2.63768      3.99390      7.08039        -0.043881      0.025073      0.035348
     -4.07129      8.21049     11.69796         0.010143     -0.002840     -0.012487
      9.50973      0.90186      1.96403         0.007693      0.051497     -0.024736
     -0.14253      2.93076      1.98289         0.030937      0.018525      0.037808
      0.24959     10.81348     11.48628         0.006296     -0.006828      0.032140
     -2.25975      6.11448     11.41030        -0.003833      0.023712      0.019434
      0.33872      4.91024      7.21489        -0.031471      0.003681     -0.009497
      2.52138      9.05069      7.20500         0.008169     -0.012744     -0.019301
      4.76717      2.59198      6.85005         0.033477     -0.084886      0.023558
      7.20610      8.51658     12.21944         0.021813      0.007398     -0.017818
      4.20666     10.58481      1.68605        -0.091054      0.163376      0.007186
      2.53924      1.25715     12.24265        -0.028349      0.077339     -0.026382
      9.38163      5.75296      2.64255         0.083565     -0.070671     -0.050642
      6.90528      6.64931      7.02435         0.059758      0.003358      0.027377
      6.94331      1.07480      2.46019         0.028372      0.016133     -0.024081
     -2.35497      9.12865      7.46008        -0.034312     -0.080338      0.007495
      2.69121      6.43035     11.50256         0.026813      0.055125      0.012158
      4.36522      5.39784      2.92575        -0.003969     -0.060801      0.006244
     11.74345      1.35974     12.18217        -0.092288     -0.164383      0.000384
     -4.49232     10.43121      1.87789         0.076775      0.086263     -0.031401
      9.66062      2.52321      6.55066         0.042768      0.071400      0.030824
     -1.57302      2.98821     13.98052        -0.006464      0.026293      0.165327
     -1.41515     11.03936      9.47810         0.011615      0.009834      0.060223
     -1.29632      4.93294      9.40136         0.007993      0.004930     -0.036582
      3.06960      7.69941      9.43502        -0.002561     -0.002943     -0.037683
      5.41010      1.34067      4.82109        -0.021144     -0.041531     -0.128717
      4.87939      8.59478     14.09994        -0.008743      0.031661     -0.025834
      3.49319      0.29737      0.37769         0.038591      0.035856     -0.064888
     10.43120      4.25343      4.87254         0.013839     -0.025930      0.036172
      5.33066      7.00633      5.03573        -0.001475      0.013731     -0.016163
     -3.17986      7.42614      9.16143        -0.002845     -0.005244     -0.026517
      1.86525      4.94595      9.23929         0.006033      0.002897     -0.030458
      3.58570      3.84375      4.71887        -0.004460      0.007069     -0.031222
     10.41718      0.14779     13.94696        -0.025743      0.004208      0.003821
      8.80608      8.38007      0.09002        -0.003513     -0.047678     -0.041681
      8.70673      0.79886      4.47246         0.019352      0.018066     -0.041734
      2.02681     10.44292      9.19550         0.003194      0.010243      0.049603
      1.83264      2.86716     14.08088        -0.013808     -0.010547     -0.022765
      8.39644      6.59190      4.75018         0.002609      0.000829     -0.049850
 -----------------------------------------------------------------------------------
    total drift:                                0.176114      0.367832      0.238220


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.78144739 eV

  energy  without entropy=    -1005.78144739  energy(sigma->0) =    -1005.78144739
 
 d Force = 0.2191592E-02[ 0.158E-02, 0.280E-02]  d Energy = 0.1540564E-02 0.651E-03
 d Force =-0.2180246E+01[-0.217E+01,-0.219E+01]  d Ewald  =-0.2052663E+01-0.128E+00


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


    POTLOK:  cpu time      2.3303: real time      2.3364


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


 stress matrix after NEB project (eV)
      1.57332     -0.61773      0.10534
     -0.61608      0.20378      0.69961
      0.10436      0.70051      2.40974
  FORCES: max atom, RMS     0.331351    0.098338
  FORCE total and by dimension    1.026683    0.325206
  Stress total and by dimension    3.176003    2.409736


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


    WAVPRE:  cpu time      0.0171: real time      0.0173
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      46727.82 KBytes
  max/ min on nodes  :       1766.89       1017.95

    ORTHCH:  cpu time      0.1619: real time      0.1623
    POTLOK:  cpu time      2.2435: real time      2.2492
    EDDIAG:  cpu time      0.4934: real time      0.4948
     LOOP+:  cpu time     68.5978: real time     68.7859


--------------------------------------- Ionic step       13  -------------------------------------------




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


    TRIAL :  cpu time      2.6585: real time      2.6653
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6655: real time      2.6723

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1964046E-01  (-0.7628740E+00)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2234490 magnetization       0.0189282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66680.15635596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84427516
  PAW double counting   =     84700.48154666   -92134.69893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.65618053
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76180118 eV

  energy without entropy =    -1005.76180118  energy(sigma->0) =    -1005.76180118


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




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


    TRIAL :  cpu time      2.9592: real time      2.9671
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9605: real time      2.9685

 eigenvalue-minimisations  :  3300
 total energy-change (2. order) :-0.1499128E-01  (-0.1499128E-01)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2234490 magnetization       0.0189282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66680.15635596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84427516
  PAW double counting   =     84700.48154666   -92134.69893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.67117181
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77679245 eV

  energy without entropy =    -1005.77679245  energy(sigma->0) =    -1005.77679245


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




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


    TRIAL :  cpu time      3.3614: real time      3.3703
    CORREC:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      3.3625: real time      3.3718

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.1696752E-02  (-0.1696750E-02)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2234490 magnetization       0.0189282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66680.15635596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84427516
  PAW double counting   =     84700.48154666   -92134.69893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.67286856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77848920 eV

  energy without entropy =    -1005.77848920  energy(sigma->0) =    -1005.77848920


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    TRIAL :  cpu time      2.9086: real time      2.9162
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.9099: real time      2.9176

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5636529E-04  (-0.5636381E-04)
 number of electron     770.9999934 magnetization       1.0000000
 augmentation part      164.2234490 magnetization       0.0189282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66680.15635596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84427516
  PAW double counting   =     84700.48154666   -92134.69893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.67292492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77854557 eV

  energy without entropy =    -1005.77854557  energy(sigma->0) =    -1005.77854557


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    TRIAL :  cpu time      2.2262: real time      2.2320
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1409: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time      2.3683: real time      2.3748

 eigenvalue-minimisations  :  2150
 total energy-change (2. order) :-0.8319956E-05  (-0.8320347E-05)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2169037 magnetization       0.0197183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66680.15635596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84427516
  PAW double counting   =     84700.48154666   -92134.69893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.67293324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77855389 eV

  energy without entropy =    -1005.77855389  energy(sigma->0) =    -1005.77855389


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4647: real time      0.4659
    SETDIJ:  cpu time      1.8064: real time      1.8111
    TRIAL :  cpu time      1.8772: real time      1.8823
    CORREC:  cpu time      3.1940: real time      3.2024
    CHARGE:  cpu time      0.1408: real time      0.1411
    --------------------------------------------
      LOOP:  cpu time      7.4842: real time      7.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881704E-02  (-0.1510791E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2197202 magnetization       0.0197737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66675.64177550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.58174010
  PAW double counting   =     84705.48029333   -92139.71114592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.91540010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78243559 eV

  energy without entropy =    -1005.78243559  energy(sigma->0) =    -1005.78243559


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4550
    SETDIJ:  cpu time      1.7595: real time      1.7640
    TRIAL :  cpu time      1.8595: real time      1.8648
    CORREC:  cpu time      3.2073: real time      3.2157
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4196: real time      7.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1506168E-03  (-0.6393766E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2220450 magnetization       0.0198994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66676.22615089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.60723394
  PAW double counting   =     84705.84839577   -92140.32781041
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.10810712
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78258621 eV

  energy without entropy =    -1005.78258621  energy(sigma->0) =    -1005.78258621


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4547
    SETDIJ:  cpu time      1.7866: real time      1.7912
    TRIAL :  cpu time      1.8217: real time      1.8267
    CORREC:  cpu time      3.1089: real time      3.1172
    CHARGE:  cpu time      0.1516: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.3236: real time      7.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5379858E-03  (-0.3257765E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2265973 magnetization       0.0198129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66677.65207153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71158202
  PAW double counting   =     84701.97238911   -92136.16078153
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.07809476
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78312420 eV

  energy without entropy =    -1005.78312420  energy(sigma->0) =    -1005.78312420


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      1.7790: real time      1.7834
    TRIAL :  cpu time      1.8870: real time      1.8922
    CORREC:  cpu time      3.1860: real time      3.1946
    CHARGE:  cpu time      0.1658: real time      0.1662
    --------------------------------------------
      LOOP:  cpu time      7.4785: real time      7.4988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3530991E-03  (-0.1877076E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2290776 magnetization       0.0196089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.97671574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79573362
  PAW double counting   =     84699.82936232   -92134.05158527
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.80412472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78347730 eV

  energy without entropy =    -1005.78347730  energy(sigma->0) =    -1005.78347730


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4602
    SETDIJ:  cpu time      1.7702: real time      1.7748
    TRIAL :  cpu time      1.8643: real time      1.8696
    CORREC:  cpu time      3.2727: real time      3.2814
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5068: real time      7.5272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1934963E-03  (-0.7631420E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2291742 magnetization       0.0194695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66679.38862617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.82197776
  PAW double counting   =     84699.14511967   -92133.40699133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.37900321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78367079 eV

  energy without entropy =    -1005.78367079  energy(sigma->0) =    -1005.78367079


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4542
    SETDIJ:  cpu time      1.7646: real time      1.7690
    TRIAL :  cpu time      1.8471: real time      1.8521
    CORREC:  cpu time      3.1852: real time      3.1939
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3895: real time      7.4096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6883885E-04  (-0.1458730E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2298190 magnetization       0.0193276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66679.15868737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81046602
  PAW double counting   =     84699.17681495   -92133.39560768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.64057804
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78373963 eV

  energy without entropy =    -1005.78373963  energy(sigma->0) =    -1005.78373963


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4573
    SETDIJ:  cpu time      1.7798: real time      1.7843
    TRIAL :  cpu time      1.8234: real time      1.8284
    CORREC:  cpu time      3.1345: real time      3.1428
    CHARGE:  cpu time      0.1476: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3426: real time      7.3621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287353E-03  (-0.6599774E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2290093 magnetization       0.0194107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.78084192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.78312251
  PAW double counting   =     84700.22456603   -92134.52100215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.91356533
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78386837 eV

  energy without entropy =    -1005.78386837  energy(sigma->0) =    -1005.78386837


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




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


    POTLOK:  cpu time      0.4650: real time      0.4661
    SETDIJ:  cpu time      1.7881: real time      1.7928
    TRIAL :  cpu time      1.8500: real time      1.8552
    CORREC:  cpu time      3.2246: real time      3.2330
    CHARGE:  cpu time      0.1422: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4713: real time      7.4913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4637832E-04  (-0.3305898E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2263443 magnetization       0.0195393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.66150078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.77128228
  PAW double counting   =     84700.98208634   -92135.32106355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.97857153
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78391474 eV

  energy without entropy =    -1005.78391474  energy(sigma->0) =    -1005.78391474


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




--------------------------------------- Iteration     13(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.7686: real time      1.7732
    TRIAL :  cpu time      1.8360: real time      1.8411
    CORREC:  cpu time      3.2274: real time      3.2359
    CHARGE:  cpu time      0.1385: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4332: real time      7.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2203955E-04  (-0.3251196E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2241593 magnetization       0.0195433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.43743319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75716341
  PAW double counting   =     84701.43725692   -92135.70124995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.26352647
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78393678 eV

  energy without entropy =    -1005.78393678  energy(sigma->0) =    -1005.78393678


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




--------------------------------------- Iteration     13(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4529
    SETDIJ:  cpu time      1.7742: real time      1.7788
    TRIAL :  cpu time      1.8482: real time      1.8533
    CORREC:  cpu time      3.2095: real time      3.2179
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4247: real time      7.4446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3289957E-04  (-0.4706959E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2201464 magnetization       0.0195601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.36562360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75214374
  PAW double counting   =     84701.65898514   -92135.88242812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.37089935
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78396968 eV

  energy without entropy =    -1005.78396968  energy(sigma->0) =    -1005.78396968


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




--------------------------------------- Iteration     13(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4546
    SETDIJ:  cpu time      1.7666: real time      1.7711
    TRIAL :  cpu time      1.8194: real time      1.8243
    CORREC:  cpu time      3.1232: real time      3.1317
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.3091: real time      7.3288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4378095E-04  (-0.4654875E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2166332 magnetization       0.0196089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66678.15475833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73806990
  PAW double counting   =     84702.10714146   -92136.26844560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.62987340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78401346 eV

  energy without entropy =    -1005.78401346  energy(sigma->0) =    -1005.78401346


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




--------------------------------------- Iteration     13(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.7690: real time      1.7736
    TRIAL :  cpu time      1.8484: real time      1.8535
    CORREC:  cpu time      3.2249: real time      3.2334
    CHARGE:  cpu time      0.1384: real time      0.1388
    --------------------------------------------
      LOOP:  cpu time      7.4425: real time      7.4626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3534218E-04  (-0.3001762E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2180153 magnetization       0.0195887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66677.84816515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71690482
  PAW double counting   =     84702.68075291   -92136.84097921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.91641468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78404881 eV

  energy without entropy =    -1005.78404881  energy(sigma->0) =    -1005.78404881


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




--------------------------------------- Iteration     13(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4599
    SETDIJ:  cpu time      1.8089: real time      1.8134
    TRIAL :  cpu time      1.8583: real time      1.8635
    CORREC:  cpu time      3.2822: real time      3.2910
    CHARGE:  cpu time      0.1382: real time      0.1385
    --------------------------------------------
      LOOP:  cpu time      7.5472: real time      7.5676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3143723E-04  (-0.4495263E-04)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2230541 magnetization       0.0195995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66677.81152732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71573128
  PAW double counting   =     84702.49579617   -92136.67739347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.93053940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78408024 eV

  energy without entropy =    -1005.78408024  energy(sigma->0) =    -1005.78408024


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




--------------------------------------- Iteration     13(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8275: real time      1.8322
    TRIAL :  cpu time      1.8713: real time      1.8768
    CORREC:  cpu time      3.2085: real time      3.2170
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.5022: real time      7.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3312399E-04  (-0.9763238E-05)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2241515 magnetization       0.0195988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66677.86123571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71888075
  PAW double counting   =     84702.04144404   -92136.35330912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.75374583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78411337 eV

  energy without entropy =    -1005.78411337  energy(sigma->0) =    -1005.78411337


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




--------------------------------------- Iteration     13(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4533
    SETDIJ:  cpu time      1.7948: real time      1.7995
    TRIAL :  cpu time      1.8227: real time      1.8275
    CORREC:  cpu time      3.1658: real time      3.1744
    EDDIAG:  cpu time      0.5192: real time      0.5204
    CHARGE:  cpu time      0.1513: real time      0.1517
    --------------------------------------------
      LOOP:  cpu time      7.9071: real time      7.9283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9726515E-05  (-0.4833274E-05)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2238543 magnetization       0.0196005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.88814507
  Ewald energy   TEWEN  =     -2917.74113418
  -Hartree energ DENC   =    -66677.87533187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72027955
  PAW double counting   =     84701.85175092   -92136.17496514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.72970905
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78412309 eV

  energy without entropy =    -1005.78412309  energy(sigma->0) =    -1005.78412309


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


  average scaling for gradient   0.3778


 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 -86.7256       2 -54.2204       3 -52.9162       4 -54.9459       5 -54.8904
       6 -50.7051       7 -52.0131       8 -52.7899       9 -50.2833      10-103.8809
      11-104.7563      12-104.0033      13-105.3957      14-106.1369      15-105.2013
      16-105.3802      17-106.4097      18-105.6399      19-105.0929      20-105.5804
      21-105.4810      22-104.1382      23-105.8677      24 -85.3335      25 -85.3437
      26 -86.3304      27 -84.5813      28 -85.4867      29 -85.5737      30 -84.9169
      31 -84.0016      32 -86.5050      33 -85.5091      34 -85.2188      35 -84.4280
      36 -86.1509      37 -86.4221      38-126.5296      39-122.8540      40-125.6782
      41-125.0811      42-127.3359      43-125.4592      44-125.6983      45-123.3874
      46-122.5164      47-124.9647      48-127.1811      49-125.5345      50-125.5379
      51-125.4487      52-125.1957      53-126.3677      54-124.5101      55-124.8774
      56-124.3309      57-122.6729      58-126.3594      59-125.2077      60-127.1235
      61-125.2011      62-125.3485      63-123.7830      64-124.4465      65-124.9171
      66-125.5155      67-125.3464      68-125.8907      69-124.3521      70-125.4838
      71-127.0277      72-122.5462      73-126.5945      74-124.2702      75-123.1160
      76-124.9771      77-126.2577      78-126.7583      79-126.5972      80-122.6851
      81-126.2520      82-124.8108      83-124.7515      84-126.0925      85-124.0892
      86-124.8700      87-125.7938      88-125.5098      89-126.8982      90-124.1927
      91-125.2207      92-125.7106      93-122.9752      94-125.6628      95-126.9784
      96-125.4555      97-123.6319      98-124.1851      99-125.1237     100-126.1267
     101-124.5378     102-126.5092     103-126.7539     104-127.4393     105-122.3214
     106-124.2582     107-125.6341     108-125.4232     109-125.0157
 
 
 
 E-fermi :   0.8379     XC(G=0):  -6.6117     alpha+bet : -6.0999

 Fermi energy:         0.8379177067

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8926      1.00000
      2    -140.8505      1.00000
      3    -140.1672      1.00000
      4    -138.8509      1.00000
      5    -138.7316      1.00000
      6    -137.9486      1.00000
      7    -136.6389      1.00000
      8    -136.2158      1.00000
      9    -114.0646      1.00000
     10    -107.2337      1.00000
     11    -106.9610      1.00000
     12    -106.6910      1.00000
     13    -106.4656      1.00000
     14    -106.4036      1.00000
     15    -106.3022      1.00000
     16    -106.2197      1.00000
     17    -106.2019      1.00000
     18    -106.0261      1.00000
     19    -105.9171      1.00000
     20    -105.5787      1.00000
     21    -104.9625      1.00000
     22    -104.8268      1.00000
     23    -104.7030      1.00000
     24     -95.1311      1.00000
     25     -95.1150      1.00000
     26     -95.0907      1.00000
     27     -95.0894      1.00000
     28     -95.0707      1.00000
     29     -95.0490      1.00000
     30     -94.4044      1.00000
     31     -94.3897      1.00000
     32     -94.3607      1.00000
     33     -93.1222      1.00000
     34     -93.0623      1.00000
     35     -93.0109      1.00000
     36     -93.0084      1.00000
     37     -92.9312      1.00000
     38     -92.8971      1.00000
     39     -92.2380      1.00000
     40     -92.1298      1.00000
     41     -92.1224      1.00000
     42     -90.8629      1.00000
     43     -90.8523      1.00000
     44     -90.8446      1.00000
     45     -90.4356      1.00000
     46     -90.4294      1.00000
     47     -90.4203      1.00000
     48     -70.0041      1.00000
     49     -69.9905      1.00000
     50     -69.9213      1.00000
     51     -66.9903      1.00000
     52     -66.9577      1.00000
     53     -66.9397      1.00000
     54     -66.7208      1.00000
     55     -66.6774      1.00000
     56     -66.6712      1.00000
     57     -66.4456      1.00000
     58     -66.4155      1.00000
     59     -66.3991      1.00000
     60     -66.2187      1.00000
     61     -66.1938      1.00000
     62     -66.1741      1.00000
     63     -66.1683      1.00000
     64     -66.1369      1.00000
     65     -66.0869      1.00000
     66     -66.0614      1.00000
     67     -66.0579      1.00000
     68     -65.9729      1.00000
     69     -65.9715      1.00000
     70     -65.9674      1.00000
     71     -65.9563      1.00000
     72     -65.9357      1.00000
     73     -65.9215      1.00000
     74     -65.8836      1.00000
     75     -65.7658      1.00000
     76     -65.7540      1.00000
     77     -65.7419      1.00000
     78     -65.6796      1.00000
     79     -65.6540      1.00000
     80     -65.6005      1.00000
     81     -65.3607      1.00000
     82     -65.3183      1.00000
     83     -65.2403      1.00000
     84     -64.7346      1.00000
     85     -64.7005      1.00000
     86     -64.6343      1.00000
     87     -64.5926      1.00000
     88     -64.5572      1.00000
     89     -64.5146      1.00000
     90     -64.4779      1.00000
     91     -64.4341      1.00000
     92     -64.3808      1.00000
     93     -26.0770      1.00000
     94     -26.0363      1.00000
     95     -25.6474      1.00000
     96     -25.1941      1.00000
     97     -25.0742      1.00000
     98     -24.9700      1.00000
     99     -24.9007      1.00000
    100     -24.8419      1.00000
    101     -24.7387      1.00000
    102     -24.5509      1.00000
    103     -24.1997      1.00000
    104     -24.1656      1.00000
    105     -23.8452      1.00000
    106     -23.8200      1.00000
    107     -23.8021      1.00000
    108     -23.6819      1.00000
    109     -23.5894      1.00000
    110     -23.4309      1.00000
    111     -23.4173      1.00000
    112     -23.2423      1.00000
    113     -23.2351      1.00000
    114     -23.1996      1.00000
    115     -23.0988      1.00000
    116     -23.0544      1.00000
    117     -22.9853      1.00000
    118     -22.9337      1.00000
    119     -22.8572      1.00000
    120     -22.8497      1.00000
    121     -22.8034      1.00000
    122     -22.5672      1.00000
    123     -22.5428      1.00000
    124     -22.4067      1.00000
    125     -22.3781      1.00000
    126     -22.2709      1.00000
    127     -22.2353      1.00000
    128     -22.2115      1.00000
    129     -22.1797      1.00000
    130     -22.1236      1.00000
    131     -22.0887      1.00000
    132     -22.0493      1.00000
    133     -21.9925      1.00000
    134     -21.9255      1.00000
    135     -21.9208      1.00000
    136     -21.8185      1.00000
    137     -21.8153      1.00000
    138     -21.7825      1.00000
    139     -21.7267      1.00000
    140     -21.5942      1.00000
    141     -21.5095      1.00000
    142     -21.4693      1.00000
    143     -21.4110      1.00000
    144     -21.3925      1.00000
    145     -21.2234      1.00000
    146     -21.2128      1.00000
    147     -21.0872      1.00000
    148     -21.0039      1.00000
    149     -20.9185      1.00000
    150     -20.8505      1.00000
    151     -20.7052      1.00000
    152     -20.6869      1.00000
    153     -20.5285      1.00000
    154     -20.3725      1.00000
    155     -20.2866      1.00000
    156     -19.9549      1.00000
    157     -19.8576      1.00000
    158     -19.6057      1.00000
    159     -19.2147      1.00000
    160     -19.0295      1.00000
    161     -18.9051      1.00000
    162     -18.7785      1.00000
    163     -18.6500      1.00000
    164     -18.5027      1.00000
    165     -14.6133      1.00000
    166     -14.5500      1.00000
    167     -13.6985      1.00000
    168     -13.4252      1.00000
    169     -13.3220      1.00000
    170     -12.7072      1.00000
    171     -12.5248      1.00000
    172     -12.4256      1.00000
    173     -12.3725      1.00000
    174     -12.1075      1.00000
    175     -11.7627      1.00000
    176     -11.7062      1.00000
    177     -11.5849      1.00000
    178     -11.3913      1.00000
    179     -11.2586      1.00000
    180     -11.1576      1.00000
    181     -11.0903      1.00000
    182     -10.9711      1.00000
    183     -10.7869      1.00000
    184     -10.7266      1.00000
    185     -10.5915      1.00000
    186     -10.4774      1.00000
    187     -10.3344      1.00000
    188     -10.2117      1.00000
    189     -10.0902      1.00000
    190     -10.0716      1.00000
    191      -9.9400      1.00000
    192      -9.8815      1.00000
    193      -9.8300      1.00000
    194      -9.7724      1.00000
    195      -9.7418      1.00000
    196      -9.6932      1.00000
    197      -9.5990      1.00000
    198      -9.4556      1.00000
    199      -9.3964      1.00000
    200      -9.3394      1.00000
    201      -9.2392      1.00000
    202      -9.1457      1.00000
    203      -9.0264      1.00000
    204      -8.9220      1.00000
    205      -8.9078      1.00000
    206      -8.8324      1.00000
    207      -8.8189      1.00000
    208      -8.7513      1.00000
    209      -8.7123      1.00000
    210      -8.6112      1.00000
    211      -8.5748      1.00000
    212      -8.4987      1.00000
    213      -8.4752      1.00000
    214      -8.4271      1.00000
    215      -8.3452      1.00000
    216      -8.2837      1.00000
    217      -8.2419      1.00000
    218      -8.1454      1.00000
    219      -8.0429      1.00000
    220      -8.0100      1.00000
    221      -7.9644      1.00000
    222      -7.9511      1.00000
    223      -7.8526      1.00000
    224      -7.8025      1.00000
    225      -7.7060      1.00000
    226      -7.6867      1.00000
    227      -7.6109      1.00000
    228      -7.5189      1.00000
    229      -7.4429      1.00000
    230      -7.4114      1.00000
    231      -7.3765      1.00000
    232      -7.3387      1.00000
    233      -7.3245      1.00000
    234      -7.2550      1.00000
    235      -7.1411      1.00000
    236      -7.1250      1.00000
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    238      -6.9775      1.00000
    239      -6.9031      1.00000
    240      -6.8402      1.00000
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    252      -6.3406      1.00000
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    256      -6.2186      1.00000
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    260      -6.0672      1.00000
    261      -6.0520      1.00000
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    263      -6.0040      1.00000
    264      -5.9800      1.00000
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    290      -5.2128      1.00000
    291      -5.2041      1.00000
    292      -5.1894      1.00000
    293      -5.1367      1.00000
    294      -5.1276      1.00000
    295      -5.1007      1.00000
    296      -5.0873      1.00000
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    298      -5.0165      1.00000
    299      -4.9987      1.00000
    300      -4.9809      1.00000
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    302      -4.9357      1.00000
    303      -4.9149      1.00000
    304      -4.9031      1.00000
    305      -4.8580      1.00000
    306      -4.8428      1.00000
    307      -4.8231      1.00000
    308      -4.7377      1.00000
    309      -4.7294      1.00000
    310      -4.6890      1.00000
    311      -4.6671      1.00000
    312      -4.6384      1.00000
    313      -4.5870      1.00000
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    315      -4.5570      1.00000
    316      -4.5338      1.00000
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    319      -4.4404      1.00000
    320      -4.4075      1.00000
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    499       8.9506      0.00000
    500       9.0101      0.00000
    501       9.0345      0.00000
    502       9.0772      0.00000
    503       9.1410      0.00000
    504       9.1653      0.00000
    505       9.1808      0.00000
    506       9.1959      0.00000
    507       9.2084      0.00000
    508       9.2553      0.00000
    509       9.2652      0.00000
    510       9.3056      0.00000
    511       9.4057      0.00000
    512       9.4199      0.00000
    513       9.4648      0.00000
    514       9.4906      0.00000
    515       9.5123      0.00000
    516       9.5632      0.00000
    517       9.5825      0.00000
    518       9.6018      0.00000
    519       9.6473      0.00000
    520       9.7312      0.00000
 Fermi energy:         0.8379177067

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8926      1.00000
      2    -140.8492      1.00000
      3    -140.1672      1.00000
      4    -138.8509      1.00000
      5    -138.7315      1.00000
      6    -137.9485      1.00000
      7    -136.6389      1.00000
      8    -136.2158      1.00000
      9    -114.0463      1.00000
     10    -107.2337      1.00000
     11    -106.9610      1.00000
     12    -106.6910      1.00000
     13    -106.4656      1.00000
     14    -106.4036      1.00000
     15    -106.3022      1.00000
     16    -106.2196      1.00000
     17    -106.2020      1.00000
     18    -106.0260      1.00000
     19    -105.9171      1.00000
     20    -105.5787      1.00000
     21    -104.9625      1.00000
     22    -104.8268      1.00000
     23    -104.7030      1.00000
     24     -95.1310      1.00000
     25     -95.1150      1.00000
     26     -95.0894      1.00000
     27     -95.0890      1.00000
     28     -95.0698      1.00000
     29     -95.0485      1.00000
     30     -94.4044      1.00000
     31     -94.3897      1.00000
     32     -94.3607      1.00000
     33     -93.1222      1.00000
     34     -93.0623      1.00000
     35     -93.0108      1.00000
     36     -93.0083      1.00000
     37     -92.9309      1.00000
     38     -92.8970      1.00000
     39     -92.2380      1.00000
     40     -92.1298      1.00000
     41     -92.1223      1.00000
     42     -90.8630      1.00000
     43     -90.8523      1.00000
     44     -90.8447      1.00000
     45     -90.4355      1.00000
     46     -90.4294      1.00000
     47     -90.4203      1.00000
     48     -69.9808      1.00000
     49     -69.9533      1.00000
     50     -69.8860      1.00000
     51     -66.9903      1.00000
     52     -66.9577      1.00000
     53     -66.9397      1.00000
     54     -66.7208      1.00000
     55     -66.6774      1.00000
     56     -66.6712      1.00000
     57     -66.4457      1.00000
     58     -66.4155      1.00000
     59     -66.3991      1.00000
     60     -66.2187      1.00000
     61     -66.1938      1.00000
     62     -66.1742      1.00000
     63     -66.1683      1.00000
     64     -66.1370      1.00000
     65     -66.0868      1.00000
     66     -66.0614      1.00000
     67     -66.0579      1.00000
     68     -65.9729      1.00000
     69     -65.9715      1.00000
     70     -65.9674      1.00000
     71     -65.9563      1.00000
     72     -65.9359      1.00000
     73     -65.9214      1.00000
     74     -65.8837      1.00000
     75     -65.7656      1.00000
     76     -65.7540      1.00000
     77     -65.7419      1.00000
     78     -65.6796      1.00000
     79     -65.6540      1.00000
     80     -65.6005      1.00000
     81     -65.3607      1.00000
     82     -65.3183      1.00000
     83     -65.2403      1.00000
     84     -64.7346      1.00000
     85     -64.7005      1.00000
     86     -64.6343      1.00000
     87     -64.5926      1.00000
     88     -64.5572      1.00000
     89     -64.5146      1.00000
     90     -64.4779      1.00000
     91     -64.4341      1.00000
     92     -64.3808      1.00000
     93     -26.0766      1.00000
     94     -26.0318      1.00000
     95     -25.6397      1.00000
     96     -25.1920      1.00000
     97     -25.0737      1.00000
     98     -24.9571      1.00000
     99     -24.9002      1.00000
    100     -24.8418      1.00000
    101     -24.7256      1.00000
    102     -24.5509      1.00000
    103     -24.1972      1.00000
    104     -24.1580      1.00000
    105     -23.8423      1.00000
    106     -23.8153      1.00000
    107     -23.8009      1.00000
    108     -23.6711      1.00000
    109     -23.5851      1.00000
    110     -23.4288      1.00000
    111     -23.4168      1.00000
    112     -23.2343      1.00000
    113     -23.2333      1.00000
    114     -23.1991      1.00000
    115     -23.0966      1.00000
    116     -23.0540      1.00000
    117     -22.9706      1.00000
    118     -22.9273      1.00000
    119     -22.8570      1.00000
    120     -22.8374      1.00000
    121     -22.7849      1.00000
    122     -22.5671      1.00000
    123     -22.5427      1.00000
    124     -22.4065      1.00000
    125     -22.3778      1.00000
    126     -22.2644      1.00000
    127     -22.2311      1.00000
    128     -22.2035      1.00000
    129     -22.1773      1.00000
    130     -22.1161      1.00000
    131     -22.0876      1.00000
    132     -22.0398      1.00000
    133     -21.9869      1.00000
    134     -21.9249      1.00000
    135     -21.9165      1.00000
    136     -21.8125      1.00000
    137     -21.8002      1.00000
    138     -21.7769      1.00000
    139     -21.7266      1.00000
    140     -21.5591      1.00000
    141     -21.5070      1.00000
    142     -21.4629      1.00000
    143     -21.4011      1.00000
    144     -21.3854      1.00000
    145     -21.2222      1.00000
    146     -21.2081      1.00000
    147     -21.0864      1.00000
    148     -21.0025      1.00000
    149     -20.9176      1.00000
    150     -20.8503      1.00000
    151     -20.6960      1.00000
    152     -20.6697      1.00000
    153     -20.5225      1.00000
    154     -20.3688      1.00000
    155     -20.2866      1.00000
    156     -19.9548      1.00000
    157     -19.8575      1.00000
    158     -19.6056      1.00000
    159     -19.2147      1.00000
    160     -19.0295      1.00000
    161     -18.9051      1.00000
    162     -18.7785      1.00000
    163     -18.6500      1.00000
    164     -18.5026      1.00000
    165     -14.6112      1.00000
    166     -14.5463      1.00000
    167     -13.6928      1.00000
    168     -13.4234      1.00000
    169     -13.3176      1.00000
    170     -12.7033      1.00000
    171     -12.5222      1.00000
    172     -12.4232      1.00000
    173     -12.3653      1.00000
    174     -12.1070      1.00000
    175     -11.7593      1.00000
    176     -11.7040      1.00000
    177     -11.5834      1.00000
    178     -11.3870      1.00000
    179     -11.2555      1.00000
    180     -11.1558      1.00000
    181     -11.0859      1.00000
    182     -10.9667      1.00000
    183     -10.7856      1.00000
    184     -10.7219      1.00000
    185     -10.5882      1.00000
    186     -10.4759      1.00000
    187     -10.3331      1.00000
    188     -10.2074      1.00000
    189     -10.0850      1.00000
    190     -10.0703      1.00000
    191      -9.9350      1.00000
    192      -9.8794      1.00000
    193      -9.8270      1.00000
    194      -9.7706      1.00000
    195      -9.7388      1.00000
    196      -9.6918      1.00000
    197      -9.5982      1.00000
    198      -9.4538      1.00000
    199      -9.3943      1.00000
    200      -9.3372      1.00000
    201      -9.2338      1.00000
    202      -9.1396      1.00000
    203      -9.0261      1.00000
    204      -8.9201      1.00000
    205      -8.9057      1.00000
    206      -8.8278      1.00000
    207      -8.8156      1.00000
    208      -8.7473      1.00000
    209      -8.7102      1.00000
    210      -8.6063      1.00000
    211      -8.5727      1.00000
    212      -8.4905      1.00000
    213      -8.4649      1.00000
    214      -8.4223      1.00000
    215      -8.3403      1.00000
    216      -8.2796      1.00000
    217      -8.2397      1.00000
    218      -8.1377      1.00000
    219      -8.0423      1.00000
    220      -8.0082      1.00000
    221      -7.9635      1.00000
    222      -7.9490      1.00000
    223      -7.8478      1.00000
    224      -7.8000      1.00000
    225      -7.7041      1.00000
    226      -7.6600      1.00000
    227      -7.6055      1.00000
    228      -7.5138      1.00000
    229      -7.4388      1.00000
    230      -7.4099      1.00000
    231      -7.3602      1.00000
    232      -7.3306      1.00000
    233      -7.3216      1.00000
    234      -7.2390      1.00000
    235      -7.1402      1.00000
    236      -7.1196      1.00000
    237      -7.0923      1.00000
    238      -6.9716      1.00000
    239      -6.8982      1.00000
    240      -6.8308      1.00000
    241      -6.7954      1.00000
    242      -6.7570      1.00000
    243      -6.7470      1.00000
    244      -6.7219      1.00000
    245      -6.6861      1.00000
    246      -6.6400      1.00000
    247      -6.5808      1.00000
    248      -6.5491      1.00000
    249      -6.5157      1.00000
    250      -6.4586      1.00000
    251      -6.4156      1.00000
    252      -6.3373      1.00000
    253      -6.2930      1.00000
    254      -6.2762      1.00000
    255      -6.2466      1.00000
    256      -6.2147      1.00000
    257      -6.1612      1.00000
    258      -6.1520      1.00000
    259      -6.1042      1.00000
    260      -6.0609      1.00000
    261      -6.0489      1.00000
    262      -6.0022      1.00000
    263      -5.9970      1.00000
    264      -5.9746      1.00000
    265      -5.9492      1.00000
    266      -5.9146      1.00000
    267      -5.8667      1.00000
    268      -5.8445      1.00000
    269      -5.8182      1.00000
    270      -5.7992      1.00000
    271      -5.7346      1.00000
    272      -5.6969      1.00000
    273      -5.6771      1.00000
    274      -5.6535      1.00000
    275      -5.6263      1.00000
    276      -5.5749      1.00000
    277      -5.5663      1.00000
    278      -5.5593      1.00000
    279      -5.5233      1.00000
    280      -5.5181      1.00000
    281      -5.4536      1.00000
    282      -5.4201      1.00000
    283      -5.4093      1.00000
    284      -5.3862      1.00000
    285      -5.3501      1.00000
    286      -5.3050      1.00000
    287      -5.2944      1.00000
    288      -5.2538      1.00000
    289      -5.2412      1.00000
    290      -5.2109      1.00000
    291      -5.2005      1.00000
    292      -5.1820      1.00000
    293      -5.1324      1.00000
    294      -5.1251      1.00000
    295      -5.0974      1.00000
    296      -5.0838      1.00000
    297      -5.0357      1.00000
    298      -5.0117      1.00000
    299      -4.9966      1.00000
    300      -4.9786      1.00000
    301      -4.9643      1.00000
    302      -4.9331      1.00000
    303      -4.9123      1.00000
    304      -4.8984      1.00000
    305      -4.8537      1.00000
    306      -4.8388      1.00000
    307      -4.8194      1.00000
    308      -4.7275      1.00000
    309      -4.7223      1.00000
    310      -4.6818      1.00000
    311      -4.6608      1.00000
    312      -4.6320      1.00000
    313      -4.5830      1.00000
    314      -4.5656      1.00000
    315      -4.5531      1.00000
    316      -4.5329      1.00000
    317      -4.5100      1.00000
    318      -4.4694      1.00000
    319      -4.4352      1.00000
    320      -4.4067      1.00000
    321      -4.3945      1.00000
    322      -4.3460      1.00000
    323      -4.3047      1.00000
    324      -4.2654      1.00000
    325      -4.2413      1.00000
    326      -4.2213      1.00000
    327      -4.2095      1.00000
    328      -4.1965      1.00000
    329      -4.1491      1.00000
    330      -4.1313      1.00000
    331      -4.0382      1.00000
    332      -4.0235      1.00000
    333      -3.9682      1.00000
    334      -3.9512      1.00000
    335      -3.9357      1.00000
    336      -3.8699      1.00000
    337      -3.8591      1.00000
    338      -3.8148      1.00000
    339      -3.7992      1.00000
    340      -3.7680      1.00000
    341      -3.7629      1.00000
    342      -3.7321      1.00000
    343      -3.7121      1.00000
    344      -3.6611      1.00000
    345      -3.6132      1.00000
    346      -3.5833      1.00000
    347      -3.5449      1.00000
    348      -3.5390      1.00000
    349      -3.4967      1.00000
    350      -3.4330      1.00000
    351      -3.3201      1.00000
    352      -3.2969      1.00000
    353      -3.2734      1.00000
    354      -3.2319      1.00000
    355      -3.1983      1.00000
    356      -3.1745      1.00000
    357      -3.1634      1.00000
    358      -3.1494      1.00000
    359      -3.0807      1.00000
    360      -3.0144      1.00000
    361      -2.9485      1.00000
    362      -2.9239      1.00000
    363      -2.8788      1.00000
    364      -2.8545      1.00000
    365      -2.7796      1.00000
    366      -2.7757      1.00000
    367      -2.7155      1.00000
    368      -2.6858      1.00000
    369      -2.5723      1.00000
    370      -2.5386      1.00000
    371      -2.5003      1.00000
    372      -2.3348      1.00000
    373      -2.2894      1.00000
    374      -2.1606      1.00000
    375      -1.7903      1.00000
    376      -1.6766      1.00000
    377      -1.6296      1.00000
    378      -1.4562      1.00000
    379      -1.3098      1.00000
    380      -1.1570      1.00000
    381      -0.5285      1.00000
    382      -0.5092      1.00000
    383      -0.4665      1.00000
    384      -0.3624      1.00000
    385      -0.1674      1.00000
    386       2.0251      0.00000
    387       3.4255      0.00000
    388       4.0754      0.00000
    389       4.4404      0.00000
    390       4.5521      0.00000
    391       4.6147      0.00000
    392       4.6657      0.00000
    393       4.8297      0.00000
    394       5.0624      0.00000
    395       5.1786      0.00000
    396       5.2429      0.00000
    397       5.2995      0.00000
    398       5.4007      0.00000
    399       5.4139      0.00000
    400       5.5225      0.00000
    401       5.5685      0.00000
    402       5.6405      0.00000
    403       5.6571      0.00000
    404       5.7026      0.00000
    405       5.7637      0.00000
    406       5.7843      0.00000
    407       5.8215      0.00000
    408       5.8443      0.00000
    409       5.9820      0.00000
    410       6.0023      0.00000
    411       6.0442      0.00000
    412       6.0686      0.00000
    413       6.0865      0.00000
    414       6.1860      0.00000
    415       6.2445      0.00000
    416       6.2937      0.00000
    417       6.3278      0.00000
    418       6.3627      0.00000
    419       6.4357      0.00000
    420       6.4489      0.00000
    421       6.4874      0.00000
    422       6.5737      0.00000
    423       6.5899      0.00000
    424       6.6107      0.00000
    425       6.6479      0.00000
    426       6.6602      0.00000
    427       6.7859      0.00000
    428       6.8315      0.00000
    429       6.8661      0.00000
    430       6.8818      0.00000
    431       6.9127      0.00000
    432       6.9549      0.00000
    433       7.0543      0.00000
    434       7.0657      0.00000
    435       7.1129      0.00000
    436       7.1323      0.00000
    437       7.1857      0.00000
    438       7.2116      0.00000
    439       7.2271      0.00000
    440       7.2633      0.00000
    441       7.3024      0.00000
    442       7.3199      0.00000
    443       7.3644      0.00000
    444       7.3958      0.00000
    445       7.4159      0.00000
    446       7.4314      0.00000
    447       7.4807      0.00000
    448       7.5043      0.00000
    449       7.5209      0.00000
    450       7.5399      0.00000
    451       7.5612      0.00000
    452       7.6231      0.00000
    453       7.6467      0.00000
    454       7.6667      0.00000
    455       7.6779      0.00000
    456       7.7110      0.00000
    457       7.7169      0.00000
    458       7.7594      0.00000
    459       7.7695      0.00000
    460       7.8285      0.00000
    461       7.8461      0.00000
    462       7.9055      0.00000
    463       7.9066      0.00000
    464       7.9329      0.00000
    465       7.9670      0.00000
    466       7.9806      0.00000
    467       8.0202      0.00000
    468       8.0422      0.00000
    469       8.0631      0.00000
    470       8.1057      0.00000
    471       8.1279      0.00000
    472       8.1395      0.00000
    473       8.1744      0.00000
    474       8.1952      0.00000
    475       8.2351      0.00000
    476       8.2587      0.00000
    477       8.2818      0.00000
    478       8.3224      0.00000
    479       8.3540      0.00000
    480       8.3673      0.00000
    481       8.4131      0.00000
    482       8.4352      0.00000
    483       8.4607      0.00000
    484       8.4882      0.00000
    485       8.5268      0.00000
    486       8.5333      0.00000
    487       8.5821      0.00000
    488       8.6132      0.00000
    489       8.6193      0.00000
    490       8.6686      0.00000
    491       8.7018      0.00000
    492       8.7501      0.00000
    493       8.7885      0.00000
    494       8.8264      0.00000
    495       8.8625      0.00000
    496       8.8874      0.00000
    497       8.9157      0.00000
    498       8.9532      0.00000
    499       8.9602      0.00000
    500       9.0178      0.00000
    501       9.0416      0.00000
    502       9.0844      0.00000
    503       9.1603      0.00000
    504       9.1737      0.00000
    505       9.1858      0.00000
    506       9.2031      0.00000
    507       9.2212      0.00000
    508       9.2607      0.00000
    509       9.2733      0.00000
    510       9.3125      0.00000
    511       9.4159      0.00000
    512       9.4357      0.00000
    513       9.4733      0.00000
    514       9.4998      0.00000
    515       9.5229      0.00000
    516       9.5709      0.00000
    517       9.5903      0.00000
    518       9.6076      0.00000
    519       9.6529      0.00000
    520       9.7367      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.950  16.076 -16.313  -0.016  -0.001   0.029  -0.014   0.001
 16.076   3.727  -6.572  -0.000  -0.006   0.001  -0.001  -0.008
-16.313  -6.572  15.437  -0.001   0.004   0.001  -0.000  -0.005
 -0.016  -0.000  -0.001 -73.327   0.003  -0.031 -63.931   0.004
 -0.001  -0.006   0.004   0.003 -73.283  -0.021   0.004 -63.892
  0.029   0.001   0.001  -0.031  -0.021 -73.310  -0.028  -0.021
 -0.014  -0.001  -0.000 -63.931   0.004  -0.028 -55.793   0.004
  0.001  -0.008  -0.005   0.004 -63.892  -0.021   0.004 -55.758
  0.025   0.003   0.004  -0.028  -0.021 -63.914  -0.026  -0.021
  0.000   0.007  -0.009   8.552  -0.009   0.001   4.991  -0.013
  0.032   0.017  -0.058  -0.009   8.551   0.014  -0.013   4.986
 -0.010  -0.017   0.040   0.001   0.014   8.536   0.008   0.022
 -0.037  -0.003  -0.016   0.016   0.000  -0.015   0.016   0.002
  0.006   0.005   0.008   0.011  -0.010   0.000   0.008  -0.010
  0.022  -0.001  -0.005   0.007   0.011  -0.010   0.006   0.010
 -0.029  -0.009  -0.015   0.000   0.014   0.013   0.002   0.014
  0.011   0.005   0.005   0.008   0.001   0.015   0.005  -0.000
  0.006  -0.004   0.064  -0.004   0.008  -0.005  -0.002   0.006
  0.014   0.000  -0.045  -0.016   0.003   0.008  -0.016   0.003
 -0.020   0.001   0.008  -0.004  -0.010   0.004  -0.003  -0.013
 -0.013  -0.001   0.087   0.008  -0.001  -0.026   0.006   0.000
  0.008  -0.000  -0.040  -0.014  -0.005  -0.004  -0.011  -0.004
  0.015   0.025  -0.017  -0.012  -0.013   0.021  -0.014  -0.014
 -0.026  -0.017   0.010   0.023   0.004  -0.013   0.023   0.005
  0.013   0.001   0.004  -0.001   0.015   0.006  -0.002   0.015
  0.041   0.034  -0.024  -0.013  -0.012   0.037  -0.014  -0.015
 -0.021  -0.016   0.011   0.015   0.007  -0.010   0.015   0.007
 -0.009  -0.002   0.023   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.007   0.004  -0.006  -0.005
 -0.000   0.000   0.002   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.014  -0.003   0.003   0.008  -0.002   0.004
  0.001  -0.000  -0.004   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000   0.000   0.008  -0.001   0.006   0.006  -0.000
  0.012   0.013   0.002  -0.005   0.006   0.017  -0.007   0.004
 -0.007  -0.010  -0.004   0.011   0.010   0.005   0.014   0.012
 -0.001   0.000   0.002  -0.013  -0.006  -0.008  -0.012  -0.007
 -0.004  -0.006  -0.003   0.001  -0.019  -0.009   0.003  -0.016
  0.002  -0.000  -0.005  -0.008   0.019  -0.005  -0.008   0.021
  0.003   0.005   0.005   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.000  -0.002  -0.021   0.002  -0.011  -0.022   0.002
 pseudopotential strength for first ion, spin component:           2
-79.916  16.060 -16.331  -0.025  -0.011   0.043  -0.023  -0.011
 16.060   3.748  -6.502   0.005  -0.002  -0.005   0.005  -0.001
-16.331  -6.502  15.832  -0.020  -0.031   0.039  -0.011  -0.017
 -0.025   0.005  -0.020 -73.302  -0.006  -0.011 -63.915  -0.001
 -0.011  -0.002  -0.031  -0.006 -73.262   0.003  -0.001 -63.879
  0.043  -0.005   0.039  -0.011   0.003 -73.302  -0.015  -0.005
 -0.023   0.005  -0.011 -63.915  -0.001  -0.015 -55.780   0.002
 -0.011  -0.001  -0.017  -0.001 -63.879  -0.005   0.002 -55.748
  0.039  -0.006   0.021  -0.015  -0.005 -63.908  -0.017  -0.010
 -0.024  -0.002   0.026   8.538  -0.041   0.052   4.988  -0.046
 -0.005   0.006   0.034  -0.041   8.532   0.074  -0.046   4.977
  0.033  -0.003  -0.044   0.052   0.074   8.476   0.059   0.083
 -0.016  -0.028   0.031   0.020   0.010  -0.027   0.016   0.009
 -0.003   0.021  -0.022   0.009  -0.015   0.010   0.009  -0.012
  0.024  -0.006   0.006   0.008   0.016  -0.010   0.006   0.017
 -0.002  -0.039   0.041   0.010   0.021  -0.001   0.009   0.016
  0.003   0.016  -0.016   0.001  -0.005   0.019  -0.001  -0.004
 -0.034   0.013   0.073  -0.016  -0.005   0.016  -0.016  -0.003
  0.037  -0.011  -0.053  -0.007   0.015  -0.005  -0.005   0.013
 -0.027   0.005   0.013  -0.007  -0.010   0.008  -0.007  -0.007
 -0.061   0.018   0.098  -0.005  -0.019  -0.001  -0.003  -0.017
  0.026  -0.007  -0.044  -0.010   0.003  -0.016  -0.009   0.002
  0.080   0.041  -0.021   0.034   0.003  -0.019   0.031   0.002
 -0.066  -0.029   0.014  -0.019  -0.024   0.003  -0.018  -0.023
  0.026   0.003   0.000   0.011  -0.019  -0.017   0.010  -0.019
  0.118   0.054  -0.026   0.003   0.039  -0.023   0.002   0.037
 -0.050  -0.024   0.012   0.024  -0.002   0.035   0.025  -0.002
 -0.007  -0.002   0.011   0.013   0.006  -0.025   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.017
  0.000  -0.000  -0.002   0.004   0.012   0.002   0.003   0.008
  0.003   0.001  -0.002  -0.011  -0.005   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.024   0.003   0.002  -0.017
 -0.002  -0.001  -0.000  -0.005   0.013  -0.023  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.009   0.013  -0.000
  0.014   0.005   0.004  -0.022  -0.017   0.044  -0.026  -0.016
 -0.009   0.000  -0.003   0.035   0.043  -0.038   0.042   0.047
 -0.000  -0.001  -0.000  -0.015  -0.013   0.001  -0.014  -0.018
 -0.005   0.000  -0.004   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.001   0.031  -0.020  -0.001   0.040
  0.004  -0.001   0.002  -0.004  -0.023   0.035   0.001  -0.025
  0.001   0.000   0.000  -0.023   0.000  -0.009  -0.029   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.004   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.004   1.113  -0.000   0.031  -0.158   0.043  -0.034   0.170  -0.046  -0.000  -0.006   0.003   0.170  -0.116   0.005   0.226
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.031   0.001   2.296   0.233  -0.323  -0.333  -0.250   0.346   0.010   0.006  -0.009   0.046  -0.045   0.015   0.059
 -0.000  -0.158   0.002   0.233   2.479  -0.464  -0.250  -0.528   0.497   0.006   0.016  -0.013   0.039  -0.010  -0.014   0.039
  0.001   0.043  -0.003  -0.323  -0.464   2.726   0.346   0.497  -0.793  -0.009  -0.013   0.022  -0.104   0.059  -0.039  -0.099
  0.001  -0.034  -0.001  -0.333  -0.250   0.346   0.377   0.267  -0.369  -0.010  -0.007   0.010  -0.050   0.048  -0.016  -0.064
  0.000   0.170  -0.002  -0.250  -0.528   0.497   0.267   0.585  -0.532  -0.007  -0.015   0.014  -0.043   0.011   0.015  -0.042
 -0.001  -0.046   0.002   0.346   0.497  -0.793  -0.369  -0.532   0.870   0.010   0.014  -0.022   0.113  -0.064   0.043   0.108
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.016  -0.013  -0.007  -0.015   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.013   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.002  -0.001  -0.003
  0.001   0.170  -0.000   0.046   0.039  -0.104  -0.050  -0.043   0.113   0.001   0.002  -0.003   1.968   0.020  -0.001  -0.037
 -0.000  -0.116   0.000  -0.045  -0.010   0.059   0.048   0.011  -0.064  -0.001  -0.000   0.002   0.020   1.988   0.002   0.026
 -0.000   0.005   0.000   0.015  -0.014  -0.039  -0.016   0.015   0.043   0.000   0.001  -0.001  -0.001   0.002   2.000  -0.004
  0.001   0.226  -0.001   0.059   0.039  -0.099  -0.064  -0.042   0.108   0.002   0.001  -0.003  -0.037   0.026  -0.004   1.948
 -0.000  -0.100   0.000  -0.088  -0.019   0.036   0.096   0.021  -0.039  -0.003  -0.001   0.001   0.015  -0.008   0.001   0.028
  0.000  -0.021  -0.000  -0.024  -0.022   0.038   0.026   0.023  -0.041  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.017   0.000   0.019   0.019  -0.023  -0.021  -0.021   0.025   0.001   0.000  -0.001  -0.001  -0.010  -0.001  -0.001
  0.000  -0.006  -0.000  -0.007   0.001   0.012   0.007  -0.001  -0.014  -0.000   0.000   0.000  -0.002  -0.001  -0.012   0.001
  0.001  -0.030  -0.000  -0.023  -0.033   0.046   0.024   0.037  -0.050  -0.001  -0.001   0.001   0.003  -0.001   0.001  -0.006
 -0.000   0.014   0.000   0.011   0.012  -0.025  -0.011  -0.013   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.023   0.011   0.012  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.002   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.001  -0.002
  0.000  -0.001  -0.000  -0.001  -0.008   0.001   0.000   0.005  -0.002  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.013  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.001   0.014  -0.002  -0.002  -0.010   0.003   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.014   0.021   0.007   0.012  -0.017  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.001   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.612  -0.001  -0.169  -0.389   0.385   0.185   0.424  -0.419  -0.005  -0.012   0.012  -0.100   0.069  -0.019  -0.123
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.169   0.000   0.060   0.098  -0.107  -0.066  -0.108   0.119   0.002   0.003  -0.003   0.068  -0.064   0.018   0.026
 -0.000  -0.389   0.001   0.098   0.232  -0.221  -0.108  -0.253   0.243   0.003   0.007  -0.007   0.038  -0.044  -0.047   0.087
  0.001   0.385  -0.001  -0.107  -0.221   0.246   0.119   0.243  -0.271  -0.003  -0.007   0.007  -0.070   0.031  -0.040  -0.105
  0.000   0.185  -0.000  -0.066  -0.108   0.119   0.072   0.120  -0.133  -0.002  -0.003   0.004  -0.074   0.070  -0.019  -0.029
  0.000   0.424  -0.001  -0.108  -0.253   0.243   0.120   0.275  -0.268  -0.003  -0.008   0.008  -0.042   0.048   0.052  -0.094
 -0.001  -0.419   0.001   0.119   0.243  -0.271  -0.133  -0.268   0.298   0.004   0.008  -0.009   0.076  -0.034   0.044   0.114
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.100   0.001   0.068   0.038  -0.070  -0.074  -0.042   0.076   0.003   0.001  -0.003   0.009  -0.008  -0.000   0.017
  0.000   0.069  -0.001  -0.064  -0.044   0.031   0.070   0.048  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.001  -0.012
 -0.000  -0.019   0.000   0.018  -0.047  -0.040  -0.019   0.052   0.044   0.001  -0.002  -0.002  -0.000  -0.001  -0.007   0.002
 -0.000  -0.123   0.001   0.026   0.087  -0.105  -0.029  -0.094   0.114   0.001   0.003  -0.004   0.017  -0.012   0.002   0.016
  0.000   0.049  -0.000   0.005  -0.018   0.067  -0.005   0.020  -0.073   0.000  -0.001   0.003  -0.007   0.005   0.001  -0.007
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.003  -0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -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
  0.001   0.007  -0.000  -0.001  -0.004   0.003   0.002   0.005  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.000   0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.002   0.001   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
 -0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0070: real time      0.0071
    FORNL :  cpu time      0.2836: real time      0.2845
    STRESS:  cpu time      2.8978: real time      2.9054
    FORCOR:  cpu time      0.4895: real time      0.4909
    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   992.88815   992.88815   992.88815
  Ewald    3026.48505  -571.52162 -5373.04935  -401.72545   309.90030 -2250.66977
  Hartree 25693.29072 22641.43048 18343.16823  -403.75095   267.32637 -2115.18040
  E(xc)   -4580.25590 -4580.33769 -4579.08920    -0.03345     0.20866    -0.30193
  Local  -44100.36998-37459.70630-28357.06695   802.85119  -575.29705  4362.81437
  n-local   442.65287   428.59958   416.51511     0.68594    -2.15433     3.61540
  augment  3756.23076  3757.33164  3759.49113     0.80320    -0.52601     0.55657
  Kinetic 14770.04219 14790.86919 14798.95762     0.53253     1.25947    -0.70139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.96387    -0.44657     1.81474    -0.63700     0.71740     0.13285
  in kB       0.66985    -0.31035     1.26117    -0.44269     0.49856     0.09233
  external pressure =        0.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.43
      direct lattice vectors                 reciprocal lattice vectors
    13.843687026  0.151589219  0.067466346     0.071778308  0.041719765 -0.000010302
    -6.787994502 11.678625418 -0.121385622    -0.000935176  0.085090281  0.000704217
     0.069753972 -0.116511645 14.170699601    -0.000349745  0.000530253  0.070574227

  length of vectors
    13.844681342 13.508585991 14.171350245     0.083022072  0.085098333  0.070577086


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.260E+03 -.237E+03 -.682E+02   -.263E+03 0.237E+03 0.758E+02   0.337E+01 -.159E+00 -.749E+01
   0.204E+03 -.692E+02 0.317E+03   -.202E+03 0.734E+02 -.311E+03   -.145E+01 -.410E+01 -.645E+01
   -.640E+02 -.279E+03 -.204E+03   0.667E+02 0.288E+03 0.211E+03   -.269E+01 -.862E+01 -.703E+01
   -.152E+03 -.196E+03 0.146E+03   0.151E+03 0.198E+03 -.145E+03   0.350E+00 -.202E+01 -.105E+01
   0.303E+03 0.184E+03 -.284E+03   -.302E+03 -.186E+03 0.283E+03   -.845E+00 0.232E+01 0.125E+01
   -.323E+02 -.292E+03 -.229E+03   0.301E+02 0.292E+03 0.229E+03   0.223E+01 0.145E+00 -.240E+00
   0.355E+03 0.613E+02 -.205E+03   -.345E+03 -.711E+02 0.202E+03   -.972E+01 0.954E+01 0.298E+01
   -.139E+03 0.563E+03 0.387E+03   0.129E+03 -.562E+03 -.378E+03   0.106E+02 -.122E+01 -.874E+01
   -.286E+02 0.345E+03 0.281E+03   0.293E+02 -.345E+03 -.279E+03   -.765E+00 -.390E+00 -.176E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.275E-01 0.744E+01 0.170E+01
   0.261E+02 0.288E+03 0.293E+03   -.167E+02 -.291E+03 -.289E+03   -.938E+01 0.363E+01 -.477E+01
   -.260E+03 0.247E+02 -.282E+03   0.260E+03 -.285E+02 0.275E+03   0.563E+00 0.387E+01 0.685E+01
   0.909E+01 -.273E+03 -.151E+03   -.131E+02 0.269E+03 0.154E+03   0.406E+01 0.413E+01 -.322E+01
   -.751E+02 0.225E+03 0.187E+03   0.704E+02 -.224E+03 -.187E+03   0.475E+01 -.115E+01 -.180E+00
   -.488E+03 -.269E+03 0.233E+03   0.489E+03 0.267E+03 -.237E+03   -.777E+00 0.245E+01 0.342E+01
   0.148E+03 0.459E+03 0.301E+03   -.146E+03 -.463E+03 -.302E+03   -.217E+01 0.456E+01 0.865E+00
   -.240E+03 0.902E+02 -.150E+03   0.238E+03 -.911E+02 0.155E+03   0.186E+01 0.899E+00 -.446E+01
   -.349E+03 0.252E+03 -.329E+03   0.348E+03 -.253E+03 0.324E+03   0.187E+00 0.508E+00 0.541E+01
   0.283E+03 -.637E+02 0.218E+03   -.284E+03 0.669E+02 -.207E+03   0.881E+00 -.324E+01 -.108E+02
   0.338E+03 -.237E+03 0.134E+03   -.338E+03 0.242E+03 -.141E+03   -.563E+00 -.521E+01 0.662E+01
   -.411E+02 -.301E+03 -.162E+03   0.292E+02 0.300E+03 0.166E+03   0.120E+02 0.232E+00 -.328E+01
   0.157E+03 0.188E+03 -.138E+03   -.159E+03 -.180E+03 0.142E+03   0.224E+01 -.800E+01 -.341E+01
   -.275E+02 -.366E+03 -.374E+03   0.322E+02 0.365E+03 0.370E+03   -.466E+01 0.901E-01 0.396E+01
   0.105E+03 0.376E+02 -.541E+02   -.106E+03 -.322E+02 0.537E+02   0.508E+00 -.583E+01 0.481E+00
   0.127E+03 0.116E+03 -.155E+03   -.125E+03 -.121E+03 0.153E+03   -.236E+01 0.492E+01 0.243E+01
   -.421E+02 -.169E+03 -.133E+03   0.462E+02 0.170E+03 0.129E+03   -.439E+01 -.146E+01 0.402E+01
   0.799E+02 -.101E+03 0.994E+02   -.803E+02 0.101E+03 -.967E+02   0.397E+00 0.105E-01 -.288E+01
   0.183E+03 -.853E+02 0.123E+03   -.183E+03 0.857E+02 -.128E+03   -.215E+00 -.308E+00 0.559E+01
   -.728E+02 0.779E+02 -.961E+02   0.745E+02 -.760E+02 0.102E+03   -.173E+01 -.203E+01 -.567E+01
   -.159E+03 0.903E+02 -.149E+03   0.159E+03 -.898E+02 0.148E+03   0.270E+00 -.586E+00 0.875E+00
   -.586E+02 0.961E+02 -.111E+03   0.586E+02 -.971E+02 0.109E+03   -.253E+00 0.108E+01 0.196E+01
   0.745E+02 0.134E+03 0.517E+02   -.780E+02 -.135E+03 -.496E+02   0.380E+01 0.855E+00 -.226E+01
   -.955E+02 -.468E+02 0.799E+02   0.923E+02 0.509E+02 -.784E+02   0.336E+01 -.425E+01 -.169E+01
   -.133E+03 -.464E+02 0.977E+02   0.138E+03 0.439E+02 -.967E+02   -.538E+01 0.251E+01 -.104E+01
   -.157E+03 -.154E+03 0.844E+02   0.158E+03 0.156E+03 -.855E+02   -.120E+01 -.197E+01 0.104E+01
   0.670E+02 -.662E+02 0.123E+03   -.664E+02 0.605E+02 -.128E+03   -.223E+00 0.606E+01 0.529E+01
   0.948E+02 0.753E+02 -.390E+02   -.927E+02 -.763E+02 0.428E+02   -.214E+01 0.101E+01 -.395E+01
   -.114E+03 0.222E+03 -.163E+03   0.149E+03 -.225E+03 0.169E+03   -.351E+02 0.302E+01 -.574E+01
   -.208E+03 0.222E+03 -.100E+03   0.225E+03 -.239E+03 0.971E+02   -.169E+02 0.170E+02 0.301E+01
   0.632E+02 -.133E+03 -.256E+03   -.444E+02 0.143E+03 0.279E+03   -.188E+02 -.977E+01 -.232E+02
   -.109E+03 -.158E+03 0.319E+03   0.130E+03 0.153E+03 -.342E+03   -.209E+02 0.567E+01 0.234E+02
   0.228E+03 0.583E+02 0.293E+03   -.233E+03 -.459E+02 -.320E+03   0.471E+01 -.123E+02 0.272E+02
   0.360E+02 -.412E+02 -.392E+03   -.121E+02 0.520E+02 0.414E+03   -.240E+02 -.108E+02 -.215E+02
   -.982E+02 -.110E+03 0.266E+03   0.128E+03 0.918E+02 -.274E+03   -.301E+02 0.187E+02 0.752E+01
   -.888E+02 -.237E+03 -.219E+03   0.101E+03 0.254E+03 0.224E+03   -.128E+02 -.174E+02 -.480E+01
   0.178E+03 -.215E+03 0.131E+03   -.195E+03 0.232E+03 -.128E+03   0.175E+02 -.166E+02 -.256E+01
   -.105E+03 -.552E+02 0.352E+03   0.997E+02 0.698E+02 -.359E+03   0.568E+01 -.146E+02 0.688E+01
   -.127E+03 -.109E+03 -.343E+03   0.128E+03 0.969E+02 0.363E+03   -.983E+00 0.121E+02 -.210E+02
   0.769E+02 -.720E+02 0.384E+03   -.564E+02 0.576E+02 -.406E+03   -.205E+02 0.144E+02 0.216E+02
   0.792E+02 0.110E+03 -.303E+03   -.101E+03 -.939E+02 0.326E+03   0.216E+02 -.157E+02 -.232E+02
   -.275E+02 0.144E+03 0.262E+03   0.132E+01 -.157E+03 -.279E+03   0.263E+02 0.126E+02 0.174E+02
   0.188E+02 0.114E+03 -.419E+03   -.392E+02 -.107E+03 0.444E+03   0.204E+02 -.782E+01 -.248E+02
   -.195E+03 0.142E+03 0.290E+03   0.191E+03 -.156E+03 -.309E+03   0.462E+01 0.141E+02 0.194E+02
   0.110E+03 0.139E+03 -.311E+03   -.130E+03 -.129E+03 0.331E+03   0.203E+02 -.101E+02 -.205E+02
   -.595E+02 0.484E+01 0.358E+03   0.415E+02 -.208E+02 -.380E+03   0.182E+02 0.160E+02 0.225E+02
   -.574E+02 -.243E+03 0.572E+01   0.469E+02 0.251E+03 -.191E+01   0.107E+02 -.855E+01 -.391E+01
   -.703E+02 -.192E+03 -.121E+03   0.673E+02 0.198E+03 0.131E+03   0.302E+01 -.531E+01 -.978E+01
   0.372E+03 -.511E+02 0.227E+03   -.400E+03 0.373E+02 -.236E+03   0.283E+02 0.138E+02 0.962E+01
   -.162E+03 0.372E+03 -.304E+02   0.188E+03 -.389E+03 0.425E+02   -.259E+02 0.171E+02 -.121E+02
   -.367E+03 -.290E+03 -.499E+02   0.379E+03 0.316E+03 0.648E+02   -.122E+02 -.261E+02 -.149E+02
   0.379E+03 0.419E+02 0.473E+02   -.407E+03 -.639E+02 -.416E+02   0.278E+02 0.222E+02 -.582E+01
   -.194E+03 0.247E+03 0.158E+03   0.232E+03 -.253E+03 -.163E+03   -.378E+02 0.539E+01 0.502E+01
   0.442E+03 -.349E+02 -.182E+03   -.463E+03 0.337E+02 0.195E+03   0.206E+02 0.128E+01 -.136E+02
   -.132E+02 0.432E+03 -.104E+03   0.319E+02 -.450E+03 0.126E+03   -.188E+02 0.185E+02 -.228E+02
   0.822E+02 -.397E+03 0.106E+02   -.106E+03 0.412E+03 -.263E+02   0.235E+02 -.157E+02 0.157E+02
   -.378E+03 0.783E+02 0.164E+02   0.404E+03 -.649E+02 -.300E+02   -.258E+02 -.135E+02 0.136E+02
   0.210E+03 -.349E+03 -.193E+02   -.242E+03 0.363E+03 0.121E+02   0.322E+02 -.145E+02 0.722E+01
   0.507E+02 -.332E+03 0.122E+03   -.752E+02 0.346E+03 -.146E+03   0.244E+02 -.134E+02 0.232E+02
   -.305E+03 -.146E+03 -.229E+03   0.322E+03 0.180E+03 0.235E+03   -.166E+02 -.336E+02 -.616E+01
   -.378E+03 0.577E+02 -.557E+02   0.406E+03 -.398E+02 0.447E+02   -.277E+02 -.181E+02 0.111E+02
   0.339E+03 0.314E+03 -.141E+03   -.342E+03 -.346E+03 0.138E+03   0.342E+01 0.320E+02 0.258E+01
   0.581E+02 0.205E+03 0.132E+03   -.565E+02 -.210E+03 -.140E+03   -.157E+01 0.497E+01 0.873E+01
   0.238E+02 0.206E+03 0.200E+03   -.438E+02 -.197E+03 -.200E+03   0.201E+02 -.921E+01 -.267E+00
   -.101E+03 -.235E+03 -.389E+03   0.112E+03 0.244E+03 0.409E+03   -.103E+02 -.822E+01 -.203E+02
   -.740E+02 -.319E+03 -.384E+03   0.766E+02 0.333E+03 0.404E+03   -.255E+01 -.144E+02 -.204E+02
   0.178E+03 0.149E+03 -.298E+03   -.205E+03 -.132E+03 0.322E+03   0.271E+02 -.165E+02 -.241E+02
   -.972E+01 0.191E+03 0.298E+03   -.147E+02 -.200E+03 -.322E+03   0.245E+02 0.837E+01 0.242E+02
   -.273E+02 -.220E+03 0.377E+03   0.336E+02 0.218E+03 -.408E+03   -.633E+01 0.184E+01 0.307E+02
   0.738E+02 0.248E+03 -.463E+03   -.791E+02 -.246E+03 0.494E+03   0.536E+01 -.241E+01 -.306E+02
   0.576E+02 0.321E+03 0.395E+03   -.605E+02 -.334E+03 -.413E+03   0.293E+01 0.135E+02 0.177E+02
   0.286E+03 0.108E+02 -.270E+03   -.294E+03 -.355E+02 0.293E+03   0.838E+01 0.249E+02 -.229E+02
   -.137E+03 -.125E+03 0.345E+03   0.157E+03 0.101E+03 -.366E+03   -.193E+02 0.238E+02 0.213E+02
   -.287E+03 -.257E+03 0.374E+03   0.310E+03 0.249E+03 -.401E+03   -.235E+02 0.789E+01 0.269E+02
   0.830E+01 -.206E+03 -.418E+03   0.161E+02 0.209E+03 0.444E+03   -.244E+02 -.316E+01 -.266E+02
   0.108E+03 0.398E+03 0.500E+03   -.118E+03 -.411E+03 -.523E+03   0.957E+01 0.130E+02 0.231E+02
   0.216E+03 -.467E+02 0.278E+03   -.213E+03 0.710E+02 -.293E+03   -.306E+01 -.245E+02 0.144E+02
   -.172E+03 0.430E+02 -.332E+03   0.170E+03 -.650E+02 0.356E+03   0.219E+01 0.222E+02 -.243E+02
   0.313E+03 -.100E+03 0.308E+03   -.309E+03 0.126E+03 -.322E+03   -.398E+01 -.261E+02 0.134E+02
   0.179E+03 0.951E+02 0.354E+03   -.176E+03 -.844E+02 -.374E+03   -.352E+01 -.109E+02 0.194E+02
   -.172E+03 0.167E+02 -.314E+03   0.162E+03 -.409E+02 0.327E+03   0.935E+01 0.244E+02 -.139E+02
   -.303E+03 0.935E+02 -.344E+03   0.302E+03 -.118E+03 0.357E+03   0.138E+01 0.248E+02 -.132E+02
   0.176E+03 -.380E+03 0.119E+02   -.185E+03 0.399E+03 -.816E+01   0.930E+01 -.197E+02 -.361E+01
   0.162E+03 -.442E+03 0.497E+02   -.167E+03 0.465E+03 -.530E+02   0.496E+01 -.223E+02 0.341E+01
   0.772E+02 0.213E+03 -.460E+02   -.757E+02 -.221E+03 0.232E+02   -.153E+01 0.781E+01 0.228E+02
   -.124E+03 0.805E+01 -.205E+03   0.118E+03 -.105E+02 0.201E+03   0.573E+01 0.243E+01 0.416E+01
   0.199E+03 0.312E+03 -.120E+03   -.204E+03 -.313E+03 0.949E+02   0.517E+01 0.607E+00 0.254E+02
   0.349E+03 0.340E+03 0.974E+02   -.367E+03 -.354E+03 -.108E+03   0.183E+02 0.147E+02 0.102E+02
   -.330E+03 -.728E+02 -.299E+02   0.351E+03 0.855E+02 0.693E+01   -.217E+02 -.126E+02 0.229E+02
   -.444E+03 -.681E+02 -.889E+02   0.460E+03 0.785E+02 0.664E+02   -.159E+02 -.105E+02 0.226E+02
   0.127E+03 -.369E+03 -.934E+02   -.133E+03 0.385E+03 0.672E+02   0.667E+01 -.168E+02 0.262E+02
   0.303E+03 0.685E+02 0.454E+02   -.318E+03 -.819E+02 -.200E+02   0.155E+02 0.134E+02 -.255E+02
   -.898E+02 0.234E+03 0.281E+02   0.957E+02 -.240E+03 -.281E+01   -.593E+01 0.629E+01 -.254E+02
   0.432E+03 0.403E+02 0.140E+03   -.452E+03 -.468E+02 -.134E+03   0.198E+02 0.652E+01 -.589E+01
   0.317E+03 -.171E+02 0.642E+02   -.349E+03 0.196E+02 -.679E+02   0.318E+02 -.253E+01 0.380E+01
   -.261E+03 0.478E+03 -.797E+02   0.272E+03 -.503E+03 0.884E+02   -.109E+02 0.252E+02 -.882E+01
   -.240E+03 0.526E+03 -.832E+02   0.249E+03 -.547E+03 0.907E+02   -.867E+01 0.211E+02 -.748E+01
   -.185E+03 -.202E+03 0.759E+02   0.197E+03 0.206E+03 -.517E+02   -.124E+02 -.382E+01 -.243E+02
   -.175E+03 -.263E+03 0.787E+02   0.180E+03 0.279E+03 -.557E+02   -.483E+01 -.154E+02 -.231E+02
   -.135E+03 -.309E+03 0.143E+02   0.133E+03 0.306E+03 0.555E+01   0.248E+01 0.268E+01 -.200E+02
 -----------------------------------------------------------------------------------------------
   -.190E+02 -.167E+02 0.244E+02   0.568E-12 0.682E-12 0.547E-12   0.192E+02 0.171E+02 -.242E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02839      3.88962      4.17278         0.026956      0.011700      0.096287
     -1.27496      2.56202     12.48875        -0.038425      0.026032     -0.182934
     12.26427      2.86685      1.46510        -0.057768      0.020564     -0.005836
      3.13614      7.72073      7.84624        -0.058511      0.001373      0.019808
      4.06448      3.90187      6.24977        -0.073922      0.022373     -0.079503
     -1.22063     10.37826     10.95197         0.008913     -0.027340     -0.014131
      5.19699      9.19916      1.40239         0.076991     -0.207726      0.053553
      8.35788      1.46502      3.06497        -0.013724     -0.018606      0.007402
      8.67279      8.89826     12.78489        -0.036093      0.021161      0.025921
     -3.69560     11.37741     12.79973        -0.036272     -0.010343     -0.013724
      5.60216      8.83475     12.55381        -0.000234     -0.026498      0.023840
      8.36717      9.22167      1.50197         0.004147      0.018397      0.032489
      1.51552      2.74311      1.63560         0.008396      0.008313      0.037901
     -1.36309      5.14125      7.68426         0.002281     -0.020331      0.007960
      9.87804      4.18901      3.21535        -0.068951      0.077670      0.007551
      5.36755      1.31899      3.07872        -0.034474     -0.009157     -0.028575
      1.75069      5.07415     10.99305        -0.023137      0.007777      0.019300
      8.63894      1.19015      6.13802         0.030737      0.017721      0.006743
     -1.37112     10.49965      7.88927        -0.013457     -0.026769      0.011989
      5.36071      6.78852      3.26228        -0.023650     -0.013175     -0.035872
      1.78872     10.48811     10.93535        -0.000729     -0.004326     -0.004999
     -2.71084      7.76077     10.84153        -0.001736     -0.024075      0.018112
      8.57487      6.49466      6.43993         0.019732      0.014899      0.009096
     -1.32978      5.06150     10.91047        -0.105168     -0.106725      0.033350
      5.57031      1.33768      6.30911        -0.045981     -0.063019      0.209458
      5.51652      6.61430      6.46606        -0.122866     -0.161636      0.069708
     -2.91365      7.73733      7.70457         0.000572      0.031577     -0.011589
      3.80067      4.02303      3.15107        -0.026030      0.088455      0.041024
      3.21558      7.76565     11.00778         0.058983     -0.058817      0.024649
     10.19201      3.93182      6.34285         0.029067     -0.050308      0.002066
      3.00861      0.06006      1.79578        -0.185800      0.000212      0.112318
      1.73453      5.05844      7.74191         0.064751     -0.067053     -0.039643
      1.74687     10.33776      7.71602        -0.016119      0.079345     -0.093329
      1.80206      2.49659     12.60804        -0.033071     -0.093050     -0.038947
      8.39215      6.75145      3.22837        -0.245985      0.136190     -0.016925
     11.01862      0.02858     12.47246         0.333910      0.043977      0.043338
     10.72782      0.30079      1.31100         0.096048     -0.014500      0.055481
     11.96579      1.18861      1.45325        -0.070651     -0.067658     -0.003260
     -1.30661      8.75515     10.78468         0.032367      0.018958      0.002931
      0.08833      5.25552     11.44253         0.041794      0.022313      0.031098
     -1.89528      6.69913      7.15770         0.003793      0.019129     -0.016572
      2.28407      6.44821      7.27027         0.012236      0.046288      0.000683
      7.01492      1.52244      6.73992        -0.096222     -0.010864      0.027660
      5.20116     10.58145     12.24326        -0.104659      0.129687     -0.008897
      6.69488      9.69605      1.56334        -0.045331      0.071019      0.000011
     -5.07342     10.36866     12.86460        -0.002624     -0.000359      0.016071
      8.50983      3.08855      3.13383         0.005694     -0.041017     -0.039043
      4.87384      5.21670      6.75225         0.104380      0.206568      0.002415
      4.70539      2.91481      2.65291         0.045825     -0.006538     -0.022427
      2.36125      8.90963     11.48869        -0.036687      0.058833      0.034364
      0.29441     10.10559      7.37508         0.060147     -0.008347     -0.020336
      9.21279      4.94938      6.94768        -0.032534      0.046595      0.027397
      0.28584      2.28042     12.18821         0.107204     -0.012124     -0.019039
      2.06231      1.21113      2.20111         0.058942     -0.098961     -0.023201
      6.96969      6.39307      2.73511         0.199418     -0.023338      0.036493
     11.09358      3.56007      2.22694         0.081846     -0.070041     -0.092134
     -2.32384     10.91242     11.95545         0.017746     -0.011403      0.000621
     -1.83422      3.66694     11.44045         0.024164      0.040886      0.012610
     11.53608      4.01780      7.07447         0.024411     -0.017939     -0.015130
      4.67318      7.58755      7.35418         0.048570      0.001105     -0.026208
      4.92563      0.12513      6.93134         0.024047      0.119840     -0.073390
      4.67278      7.94857     11.31378        -0.036815     -0.035225     -0.007240
      4.71472      8.18316      2.54101         0.006200      0.079114     -0.006058
      4.22569      0.08644      2.72369         0.060730     -0.008900      0.021228
     -4.23019      7.60906      6.92606         0.013311      0.025559      0.014324
      2.32682      3.65709     11.76821         0.029867     -0.051034      0.020985
      2.42089      3.94954      2.53882         0.011943      0.011431     -0.027436
      3.02867     11.64187     11.46532        -0.158795     -0.018146     -0.109465
      8.73831      8.17495      2.88616        -0.029474     -0.085185      0.026364
      2.37716     11.48812      6.96326        -0.031876     -0.096294      0.045742
      2.63802      3.99422      7.07952        -0.044300      0.023486      0.039816
     -4.07049      8.21111     11.69701         0.007824     -0.005474     -0.014720
      9.50951      0.90452      1.96326         0.010374      0.044249     -0.022878
     -0.14245      2.93091      1.98353         0.034473      0.019326      0.036414
      0.25020     10.81310     11.48626         0.002901     -0.003344      0.027440
     -2.25946      6.11447     11.40955        -0.000754      0.024970      0.018748
      0.33918      4.91039      7.21408        -0.034397      0.004253     -0.006394
      2.52170      9.05119      7.20445         0.011398     -0.020616     -0.020997
      4.76690      2.59204      6.84895         0.041321     -0.091983      0.031843
      7.20625      8.51779     12.21790         0.024545      0.005037     -0.015608
      4.20546     10.58619      1.68668        -0.088328      0.169601      0.005211
      2.53950      1.25683     12.24055        -0.033444      0.087426     -0.023792
      9.38230      5.75400      2.64252         0.088486     -0.071973     -0.055320
      6.90548      6.64952      7.02426         0.062575      0.003719      0.026397
      6.94331      1.07575      2.45965         0.031624      0.011312     -0.017067
     -2.35416      9.12862      7.45980        -0.037927     -0.080673      0.006139
      2.69117      6.43069     11.50180         0.027523      0.049540      0.015956
      4.36571      5.39819      2.92578        -0.008765     -0.058238      0.003901
     11.74330      1.36029     12.18065        -0.095771     -0.173897      0.007500
     -4.49118     10.43104      1.87672         0.074772      0.086624     -0.027011
      9.65999      2.52381      6.55163         0.044396      0.069524      0.023142
     -1.57137      2.98755     13.97943        -0.015754      0.034750      0.172419
     -1.41371     11.03933      9.47759         0.006481      0.013139      0.060859
     -1.29624      4.93288      9.40058         0.010675      0.007073     -0.039793
      3.06958      7.69976      9.43453         0.001232     -0.004544     -0.046324
      5.41008      1.33995      4.82066        -0.019912     -0.038348     -0.123392
      4.88031      8.59676     14.10009        -0.015638      0.023062     -0.049497
      3.49293      0.29869      0.37733         0.041193      0.029800     -0.069569
     10.43064      4.25265      4.87208         0.015927     -0.021711      0.045592
      5.33113      7.00641      5.03539        -0.004541      0.018993     -0.011010
     -3.17919      7.42562      9.16077        -0.005066     -0.000858     -0.029903
      1.86564      4.94627      9.23860         0.005646      0.002682     -0.035906
      3.58503      3.84427      4.71814         0.002843      0.004847     -0.027178
     10.41709      0.14899     13.94559        -0.029506     -0.000290      0.013469
      8.80533      8.37984      0.08984         0.000605     -0.045215     -0.042400
      8.70689      0.80098      4.47172         0.019656      0.008385     -0.032507
      2.02681     10.44335      9.19460         0.003446      0.011259      0.049488
      1.83164      2.86593     14.07921        -0.007721     -0.002691     -0.028168
      8.39667      6.59160      4.75004         0.003560      0.008561     -0.059403
 -----------------------------------------------------------------------------------
    total drift:                                0.206269      0.391622      0.239432


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.78412309 eV

  energy  without entropy=    -1005.78412309  energy(sigma->0) =    -1005.78412309
 
 d Force = 0.2283156E-02[ 0.140E-02, 0.317E-02]  d Energy = 0.2675705E-02-0.393E-03
 d Force =-0.4303065E+01[-0.426E+01,-0.434E+01]  d Ewald  =-0.4048247E+01-0.255E+00


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


    POTLOK:  cpu time      2.2365: real time      2.2422


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


 stress matrix after NEB project (eV)
      0.96387     -0.63868      0.13285
     -0.63700     -0.44657      0.71651
      0.13190      0.71740      1.81474
  FORCES: max atom, RMS     0.339570    0.103419
  FORCE total and by dimension    1.079731    0.333910
  Stress total and by dimension    2.509685    1.814740


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


    WAVPRE:  cpu time      0.0174: real time      0.0176
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46729.62 KBytes
  max/ min on nodes  :       1767.04       1017.04

    ORTHCH:  cpu time      0.1656: real time      0.1660
    POTLOK:  cpu time      2.2546: real time      2.2604
    EDDIAG:  cpu time      0.5132: real time      0.5147
     LOOP+:  cpu time    136.9190: real time    137.2887


--------------------------------------- Ionic step       14  -------------------------------------------




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


    TRIAL :  cpu time      2.8261: real time      2.8336
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.8336: real time      2.8410

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.1072512E+00  (-0.3038213E+01)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2238543 magnetization       0.0196005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66690.22482865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91873756
  PAW double counting   =     84701.80958830   -92136.11329274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.51956450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.67686221 eV

  energy without entropy =    -1005.67686221  energy(sigma->0) =    -1005.67686221


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




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


    TRIAL :  cpu time      2.7939: real time      2.8012
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7952: real time      2.8027

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.7004049E-01  (-0.7004024E-01)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2238543 magnetization       0.0196005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66690.22482865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91873756
  PAW double counting   =     84701.80958830   -92136.11329274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.58960499
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.74690271 eV

  energy without entropy =    -1005.74690271  energy(sigma->0) =    -1005.74690271


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




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


    TRIAL :  cpu time      3.4230: real time      3.4318
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.4240: real time      3.4333

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.1654958E-01  (-0.1654958E-01)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2238543 magnetization       0.0196005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66690.22482865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91873756
  PAW double counting   =     84701.80958830   -92136.11329274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.60615457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76345229 eV

  energy without entropy =    -1005.76345229  energy(sigma->0) =    -1005.76345229


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    TRIAL :  cpu time      3.1194: real time      3.1275
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.1206: real time      3.1288

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.3608221E-03  (-0.3608228E-03)
 number of electron     770.9999929 magnetization       1.0000000
 augmentation part      164.2238543 magnetization       0.0196005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66690.22482865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91873756
  PAW double counting   =     84701.80958830   -92136.11329274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.60651539
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76381311 eV

  energy without entropy =    -1005.76381311  energy(sigma->0) =    -1005.76381311


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    TRIAL :  cpu time      2.4870: real time      2.4936
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      2.6267: real time      2.6342

 eigenvalue-minimisations  :  2620
 total energy-change (2. order) :-0.3947053E-04  (-0.3946916E-04)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2153291 magnetization       0.0207981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66690.22482865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.91873756
  PAW double counting   =     84701.80958830   -92136.11329274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21752.60655486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76385258 eV

  energy without entropy =    -1005.76385258  energy(sigma->0) =    -1005.76385258


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.7570: real time      1.7615
    TRIAL :  cpu time      1.8642: real time      1.8693
    CORREC:  cpu time      3.1337: real time      3.1420
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1406365E-01  (-0.6434337E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2211581 magnetization       0.0208803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66682.17412408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.48212021
  PAW double counting   =     84708.19903823   -92142.43264001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21760.30480841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77791623 eV

  energy without entropy =    -1005.77791623  energy(sigma->0) =    -1005.77791623


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4707: real time      0.4721
    SETDIJ:  cpu time      1.7661: real time      1.7705
    TRIAL :  cpu time      1.8652: real time      1.8703
    CORREC:  cpu time      3.1639: real time      3.1723
    CHARGE:  cpu time      0.1403: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.4072: real time      7.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6349992E-03  (-0.2080176E-02)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2235548 magnetization       0.0207151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66683.35696984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.53206260
  PAW double counting   =     84709.14581601   -92143.91331697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21758.63864085
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77855123 eV

  energy without entropy =    -1005.77855123  energy(sigma->0) =    -1005.77855123


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4780: real time      0.4791
    SETDIJ:  cpu time      1.8092: real time      1.8139
    TRIAL :  cpu time      1.8484: real time      1.8535
    CORREC:  cpu time      3.1168: real time      3.1251
    CHARGE:  cpu time      0.1387: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3923: real time      7.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940512E-02  (-0.1400925E-02)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2303812 magnetization       0.0204705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66685.36105438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.67435122
  PAW double counting   =     84704.48299811   -92138.83861323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.19067129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78049174 eV

  energy without entropy =    -1005.78049174  energy(sigma->0) =    -1005.78049174


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.7932: real time      1.7978
    TRIAL :  cpu time      1.8569: real time      1.8621
    CORREC:  cpu time      3.1045: real time      3.1128
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3497: real time      7.3693

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1413694E-02  (-0.6389471E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2330932 magnetization       0.0202688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66687.52366045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.80647173
  PAW double counting   =     84701.77050438   -92136.20513715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.08258178
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78190544 eV

  energy without entropy =    -1005.78190544  energy(sigma->0) =    -1005.78190544


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




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8072: real time      1.8119
    TRIAL :  cpu time      1.8830: real time      1.8881
    CORREC:  cpu time      3.2176: real time      3.2261
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.5056: real time      7.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6392198E-03  (-0.4267328E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2332699 magnetization       0.0201742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66688.05161184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.84108389
  PAW double counting   =     84700.84572540   -92135.26625115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.60398878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78254466 eV

  energy without entropy =    -1005.78254466  energy(sigma->0) =    -1005.78254466


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




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4610: real time      0.4620
    SETDIJ:  cpu time      1.7816: real time      1.7862
    TRIAL :  cpu time      1.8452: real time      1.8504
    CORREC:  cpu time      3.1864: real time      3.1949
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.4241: real time      7.4440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4323506E-03  (-0.4566957E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2346231 magnetization       0.0201921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66687.52255089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81175293
  PAW double counting   =     84701.16664288   -92135.48850675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.20281300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78297701 eV

  energy without entropy =    -1005.78297701  energy(sigma->0) =    -1005.78297701


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




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4809: real time      0.4822
    SETDIJ:  cpu time      1.7937: real time      1.7984
    TRIAL :  cpu time      1.8400: real time      1.8448
    CORREC:  cpu time      3.1121: real time      3.1205
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3671: real time      7.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4170602E-03  (-0.1778434E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2303307 magnetization       0.0203307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66687.41744805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.79332581
  PAW double counting   =     84702.68581032   -92137.18396075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.11361923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78339407 eV

  energy without entropy =    -1005.78339407  energy(sigma->0) =    -1005.78339407


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




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.7786: real time      1.7832
    TRIAL :  cpu time      1.8607: real time      1.8658
    CORREC:  cpu time      3.1024: real time      3.1106
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.3362: real time      7.3557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1607775E-03  (-0.1221284E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2257872 magnetization       0.0203819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.98380323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.76757313
  PAW double counting   =     84703.33779231   -92137.67469146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.68292341
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78355484 eV

  energy without entropy =    -1005.78355484  energy(sigma->0) =    -1005.78355484


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




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


    POTLOK:  cpu time      0.4519: real time      0.4533
    SETDIJ:  cpu time      1.7944: real time      1.7989
    TRIAL :  cpu time      1.8423: real time      1.8474
    CORREC:  cpu time      3.1804: real time      3.1887
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4106: real time      7.4307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133545E-03  (-0.1666972E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2193081 magnetization       0.0203418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.81097415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.75323529
  PAW double counting   =     84704.18800166   -92138.45415563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.91227319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78366820 eV

  energy without entropy =    -1005.78366820  energy(sigma->0) =    -1005.78366820


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




--------------------------------------- Iteration     14(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4560
    SETDIJ:  cpu time      1.7769: real time      1.7815
    TRIAL :  cpu time      1.8972: real time      1.9024
    CORREC:  cpu time      3.1484: real time      3.1568
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4258: real time      7.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1666796E-03  (-0.1070260E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2158693 magnetization       0.0202548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.53237572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73209363
  PAW double counting   =     84705.24300835   -92139.42127173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.25778724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78383488 eV

  energy without entropy =    -1005.78383488  energy(sigma->0) =    -1005.78383488


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




--------------------------------------- Iteration     14(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4734: real time      0.4745
    SETDIJ:  cpu time      1.8768: real time      1.8816
    TRIAL :  cpu time      1.8592: real time      1.8643
    CORREC:  cpu time      3.1149: real time      3.1231
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4640: real time      7.4842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061587E-03  (-0.1527640E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2152182 magnetization       0.0201549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.14466927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71030512
  PAW double counting   =     84705.52188451   -92139.63081919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.69314004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78394104 eV

  energy without entropy =    -1005.78394104  energy(sigma->0) =    -1005.78394104


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




--------------------------------------- Iteration     14(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4538
    SETDIJ:  cpu time      1.7719: real time      1.7765
    TRIAL :  cpu time      1.9203: real time      1.9256
    CORREC:  cpu time      3.0929: real time      3.1012
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3772: real time      7.3973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4862071E-04  (-0.1302855E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2152526 magnetization       0.0203160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66685.77834023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68236962
  PAW double counting   =     84706.13745816   -92140.51058234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.76739269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78398966 eV

  energy without entropy =    -1005.78398966  energy(sigma->0) =    -1005.78398966


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




--------------------------------------- Iteration     14(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.8243: real time      1.8289
    TRIAL :  cpu time      1.8450: real time      1.8501
    CORREC:  cpu time      3.1426: real time      3.1509
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4045: real time      7.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1303003E-03  (-0.7845961E-04)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2169532 magnetization       0.0205010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66685.70259780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68132238
  PAW double counting   =     84705.71792900   -92140.00896487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.92430651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78411996 eV

  energy without entropy =    -1005.78411996  energy(sigma->0) =    -1005.78411996


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




--------------------------------------- Iteration     14(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4558: real time      0.4571
    SETDIJ:  cpu time      1.7847: real time      1.7891
    TRIAL :  cpu time      1.9420: real time      1.9473
    CORREC:  cpu time      3.1714: real time      3.1800
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.5024: real time      7.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7847643E-04  (-0.6089949E-04)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2192378 magnetization       0.0205174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66685.87657640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69211807
  PAW double counting   =     84705.24413438   -92139.53594333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.76042897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78419843 eV

  energy without entropy =    -1005.78419843  energy(sigma->0) =    -1005.78419843


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




--------------------------------------- Iteration     14(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4762
    SETDIJ:  cpu time      1.7980: real time      1.8026
    TRIAL :  cpu time      1.9838: real time      1.9893
    CORREC:  cpu time      3.1262: real time      3.1345
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.5229: real time      7.5433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6182324E-04  (-0.2980500E-04)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2199204 magnetization       0.0204948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.14126775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70921400
  PAW double counting   =     84704.49992448   -92138.78093973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.52368909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78426026 eV

  energy without entropy =    -1005.78426026  energy(sigma->0) =    -1005.78426026


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




--------------------------------------- Iteration     14(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.7757: real time      1.7803
    TRIAL :  cpu time      1.8779: real time      1.8828
    CORREC:  cpu time      3.0999: real time      3.1083
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3468: real time      7.3668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2984449E-04  (-0.7234210E-05)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2203946 magnetization       0.0204627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.21648552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71696326
  PAW double counting   =     84703.91629285   -92138.13534117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.51821735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78429010 eV

  energy without entropy =    -1005.78429010  energy(sigma->0) =    -1005.78429010


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




--------------------------------------- Iteration     14(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      1.7630: real time      1.7675
    TRIAL :  cpu time      1.8223: real time      1.8273
    CORREC:  cpu time      3.1378: real time      3.1460
    EDDIAG:  cpu time      0.5099: real time      0.5111
    CHARGE:  cpu time      0.1381: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time      7.8254: real time      7.8464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6081187E-05  (-0.5023476E-05)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2205837 magnetization       0.0204582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       993.04903013
  Ewald energy   TEWEN  =     -2909.87337391
  -Hartree energ DENC   =    -66686.32344022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72280085
  PAW double counting   =     84703.84776822   -92138.08794167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.39598120
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78429618 eV

  energy without entropy =    -1005.78429618  energy(sigma->0) =    -1005.78429618


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


  average scaling for gradient   0.3862


 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 -86.7358       2 -54.2164       3 -52.9180       4 -54.9452       5 -54.8829
       6 -50.7038       7 -52.0096       8 -52.7925       9 -50.2833      10-103.8820
      11-104.7573      12-104.0032      13-105.3939      14-106.1349      15-105.2033
      16-105.3778      17-106.4092      18-105.6403      19-105.0916      20-105.5753
      21-105.4794      22-104.1368      23-105.8665      24 -85.3293      25 -85.3464
      26 -86.3322      27 -84.5804      28 -85.4820      29 -85.5723      30 -84.9154
      31 -84.0004      32 -86.5007      33 -85.5066      34 -85.2220      35 -84.4257
      36 -86.1513      37 -86.4291      38-126.5324      39-122.8536      40-125.6794
      41-125.0792      42-127.3342      43-125.4633      44-125.6990      45-123.3849
      46-122.5184      47-124.9700      48-127.1748      49-125.5294      50-125.5360
      51-125.4474      52-125.1944      53-126.3665      54-124.5026      55-124.8613
      56-124.3330      57-122.6741      58-126.3503      59-125.2047      60-127.1250
      61-125.2033      62-125.3481      63-123.7777      64-124.4459      65-124.9136
      66-125.5197      67-125.3435      68-125.8892      69-124.3490      70-125.4807
      71-127.0184      72-122.5474      73-126.6016      74-124.2711      75-123.1145
      76-124.9736      77-126.2537      78-126.7563      79-126.5980      80-122.6850
      81-126.2593      82-124.8130      83-124.7535      84-126.0948      85-124.0878
      86-124.8708      87-125.7957      88-125.5072      89-126.8929      90-124.1931
      91-125.2212      92-125.7171      93-122.9749      94-125.6587      95-126.9748
      96-125.4586      97-123.6289      98-124.1871      99-125.1240     100-126.1316
     101-124.5367     102-126.5074     103-126.7448     104-127.4477     105-122.3242
     106-124.2615     107-125.6298     108-125.4253     109-125.0139
 
 
 
 E-fermi :   0.8404     XC(G=0):  -6.6126     alpha+bet : -6.1009

 Fermi energy:         0.8403622450

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8918      1.00000
      2    -140.8428      1.00000
      3    -140.1631      1.00000
      4    -138.8526      1.00000
      5    -138.7342      1.00000
      6    -137.9450      1.00000
      7    -136.6375      1.00000
      8    -136.2156      1.00000
      9    -114.0763      1.00000
     10    -107.2333      1.00000
     11    -106.9591      1.00000
     12    -106.6899      1.00000
     13    -106.4659      1.00000
     14    -106.3986      1.00000
     15    -106.3008      1.00000
     16    -106.2181      1.00000
     17    -106.1996      1.00000
     18    -106.0283      1.00000
     19    -105.9160      1.00000
     20    -105.5798      1.00000
     21    -104.9612      1.00000
     22    -104.8270      1.00000
     23    -104.7042      1.00000
     24     -95.1301      1.00000
     25     -95.1142      1.00000
     26     -95.0885      1.00000
     27     -95.0829      1.00000
     28     -95.0629      1.00000
     29     -95.0413      1.00000
     30     -94.4001      1.00000
     31     -94.3854      1.00000
     32     -94.3565      1.00000
     33     -93.1237      1.00000
     34     -93.0639      1.00000
     35     -93.0134      1.00000
     36     -93.0100      1.00000
     37     -92.9337      1.00000
     38     -92.8993      1.00000
     39     -92.2339      1.00000
     40     -92.1262      1.00000
     41     -92.1191      1.00000
     42     -90.8615      1.00000
     43     -90.8507      1.00000
     44     -90.8431      1.00000
     45     -90.4353      1.00000
     46     -90.4290      1.00000
     47     -90.4200      1.00000
     48     -70.0149      1.00000
     49     -70.0018      1.00000
     50     -69.9330      1.00000
     51     -66.9899      1.00000
     52     -66.9575      1.00000
     53     -66.9394      1.00000
     54     -66.7189      1.00000
     55     -66.6756      1.00000
     56     -66.6693      1.00000
     57     -66.4446      1.00000
     58     -66.4144      1.00000
     59     -66.3980      1.00000
     60     -66.2193      1.00000
     61     -66.1944      1.00000
     62     -66.1694      1.00000
     63     -66.1688      1.00000
     64     -66.1320      1.00000
     65     -66.0818      1.00000
     66     -66.0600      1.00000
     67     -66.0565      1.00000
     68     -65.9706      1.00000
     69     -65.9702      1.00000
     70     -65.9656      1.00000
     71     -65.9547      1.00000
     72     -65.9336      1.00000
     73     -65.9200      1.00000
     74     -65.8814      1.00000
     75     -65.7681      1.00000
     76     -65.7561      1.00000
     77     -65.7442      1.00000
     78     -65.6785      1.00000
     79     -65.6530      1.00000
     80     -65.5995      1.00000
     81     -65.3619      1.00000
     82     -65.3194      1.00000
     83     -65.2413      1.00000
     84     -64.7333      1.00000
     85     -64.6992      1.00000
     86     -64.6331      1.00000
     87     -64.5927      1.00000
     88     -64.5573      1.00000
     89     -64.5145      1.00000
     90     -64.4792      1.00000
     91     -64.4354      1.00000
     92     -64.3822      1.00000
     93     -26.0826      1.00000
     94     -26.0330      1.00000
     95     -25.6446      1.00000
     96     -25.1916      1.00000
     97     -25.0732      1.00000
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    520       9.7333      0.00000
 Fermi energy:         0.8403622450

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8918      1.00000
      2    -140.8415      1.00000
      3    -140.1631      1.00000
      4    -138.8526      1.00000
      5    -138.7340      1.00000
      6    -137.9449      1.00000
      7    -136.6375      1.00000
      8    -136.2156      1.00000
      9    -114.0563      1.00000
     10    -107.2333      1.00000
     11    -106.9591      1.00000
     12    -106.6899      1.00000
     13    -106.4660      1.00000
     14    -106.3986      1.00000
     15    -106.3008      1.00000
     16    -106.2181      1.00000
     17    -106.1997      1.00000
     18    -106.0283      1.00000
     19    -105.9159      1.00000
     20    -105.5798      1.00000
     21    -104.9611      1.00000
     22    -104.8270      1.00000
     23    -104.7042      1.00000
     24     -95.1301      1.00000
     25     -95.1142      1.00000
     26     -95.0885      1.00000
     27     -95.0813      1.00000
     28     -95.0621      1.00000
     29     -95.0408      1.00000
     30     -94.4001      1.00000
     31     -94.3854      1.00000
     32     -94.3565      1.00000
     33     -93.1237      1.00000
     34     -93.0639      1.00000
     35     -93.0132      1.00000
     36     -93.0099      1.00000
     37     -92.9333      1.00000
     38     -92.8993      1.00000
     39     -92.2339      1.00000
     40     -92.1262      1.00000
     41     -92.1191      1.00000
     42     -90.8615      1.00000
     43     -90.8507      1.00000
     44     -90.8431      1.00000
     45     -90.4353      1.00000
     46     -90.4290      1.00000
     47     -90.4200      1.00000
     48     -69.9902      1.00000
     49     -69.9628      1.00000
     50     -69.8962      1.00000
     51     -66.9899      1.00000
     52     -66.9575      1.00000
     53     -66.9394      1.00000
     54     -66.7189      1.00000
     55     -66.6756      1.00000
     56     -66.6693      1.00000
     57     -66.4446      1.00000
     58     -66.4145      1.00000
     59     -66.3980      1.00000
     60     -66.2193      1.00000
     61     -66.1944      1.00000
     62     -66.1695      1.00000
     63     -66.1688      1.00000
     64     -66.1321      1.00000
     65     -66.0818      1.00000
     66     -66.0600      1.00000
     67     -66.0565      1.00000
     68     -65.9707      1.00000
     69     -65.9702      1.00000
     70     -65.9656      1.00000
     71     -65.9547      1.00000
     72     -65.9337      1.00000
     73     -65.9200      1.00000
     74     -65.8815      1.00000
     75     -65.7680      1.00000
     76     -65.7561      1.00000
     77     -65.7441      1.00000
     78     -65.6784      1.00000
     79     -65.6530      1.00000
     80     -65.5995      1.00000
     81     -65.3619      1.00000
     82     -65.3193      1.00000
     83     -65.2413      1.00000
     84     -64.7333      1.00000
     85     -64.6992      1.00000
     86     -64.6331      1.00000
     87     -64.5926      1.00000
     88     -64.5572      1.00000
     89     -64.5145      1.00000
     90     -64.4792      1.00000
     91     -64.4354      1.00000
     92     -64.3822      1.00000
     93     -26.0821      1.00000
     94     -26.0284      1.00000
     95     -25.6369      1.00000
     96     -25.1894      1.00000
     97     -25.0727      1.00000
     98     -24.9555      1.00000
     99     -24.8983      1.00000
    100     -24.8392      1.00000
    101     -24.7241      1.00000
    102     -24.5503      1.00000
    103     -24.1969      1.00000
    104     -24.1543      1.00000
    105     -23.8395      1.00000
    106     -23.8126      1.00000
    107     -23.7996      1.00000
    108     -23.6678      1.00000
    109     -23.5818      1.00000
    110     -23.4340      1.00000
    111     -23.4148      1.00000
    112     -23.2404      1.00000
    113     -23.2320      1.00000
    114     -23.1997      1.00000
    115     -23.0958      1.00000
    116     -23.0508      1.00000
    117     -22.9677      1.00000
    118     -22.9232      1.00000
    119     -22.8537      1.00000
    120     -22.8418      1.00000
    121     -22.7834      1.00000
    122     -22.5642      1.00000
    123     -22.5423      1.00000
    124     -22.4086      1.00000
    125     -22.3823      1.00000
    126     -22.2630      1.00000
    127     -22.2313      1.00000
    128     -22.2019      1.00000
    129     -22.1761      1.00000
    130     -22.1153      1.00000
    131     -22.0859      1.00000
    132     -22.0410      1.00000
    133     -21.9859      1.00000
    134     -21.9225      1.00000
    135     -21.9182      1.00000
    136     -21.8114      1.00000
    137     -21.8004      1.00000
    138     -21.7769      1.00000
    139     -21.7281      1.00000
    140     -21.5612      1.00000
    141     -21.5040      1.00000
    142     -21.4604      1.00000
    143     -21.3951      1.00000
    144     -21.3840      1.00000
    145     -21.2201      1.00000
    146     -21.2014      1.00000
    147     -21.0840      1.00000
    148     -21.0022      1.00000
    149     -20.9147      1.00000
    150     -20.8518      1.00000
    151     -20.6931      1.00000
    152     -20.6714      1.00000
    153     -20.5239      1.00000
    154     -20.3695      1.00000
    155     -20.2867      1.00000
    156     -19.9533      1.00000
    157     -19.8560      1.00000
    158     -19.6026      1.00000
    159     -19.2141      1.00000
    160     -19.0301      1.00000
    161     -18.9061      1.00000
    162     -18.7795      1.00000
    163     -18.6521      1.00000
    164     -18.5057      1.00000
    165     -14.6147      1.00000
    166     -14.5456      1.00000
    167     -13.6886      1.00000
    168     -13.4208      1.00000
    169     -13.3147      1.00000
    170     -12.6992      1.00000
    171     -12.5208      1.00000
    172     -12.4226      1.00000
    173     -12.3641      1.00000
    174     -12.1040      1.00000
    175     -11.7585      1.00000
    176     -11.7038      1.00000
    177     -11.5827      1.00000
    178     -11.3911      1.00000
    179     -11.2541      1.00000
    180     -11.1544      1.00000
    181     -11.0821      1.00000
    182     -10.9636      1.00000
    183     -10.7892      1.00000
    184     -10.7195      1.00000
    185     -10.5874      1.00000
    186     -10.4739      1.00000
    187     -10.3327      1.00000
    188     -10.2067      1.00000
    189     -10.0828      1.00000
    190     -10.0700      1.00000
    191      -9.9346      1.00000
    192      -9.8788      1.00000
    193      -9.8281      1.00000
    194      -9.7706      1.00000
    195      -9.7390      1.00000
    196      -9.6931      1.00000
    197      -9.5972      1.00000
    198      -9.4519      1.00000
    199      -9.3935      1.00000
    200      -9.3361      1.00000
    201      -9.2345      1.00000
    202      -9.1382      1.00000
    203      -9.0256      1.00000
    204      -8.9192      1.00000
    205      -8.9050      1.00000
    206      -8.8266      1.00000
    207      -8.8151      1.00000
    208      -8.7461      1.00000
    209      -8.7096      1.00000
    210      -8.6027      1.00000
    211      -8.5731      1.00000
    212      -8.4879      1.00000
    213      -8.4634      1.00000
    214      -8.4193      1.00000
    215      -8.3375      1.00000
    216      -8.2778      1.00000
    217      -8.2379      1.00000
    218      -8.1356      1.00000
    219      -8.0443      1.00000
    220      -8.0067      1.00000
    221      -7.9617      1.00000
    222      -7.9470      1.00000
    223      -7.8481      1.00000
    224      -7.8002      1.00000
    225      -7.7069      1.00000
    226      -7.6574      1.00000
    227      -7.6044      1.00000
    228      -7.5142      1.00000
    229      -7.4378      1.00000
    230      -7.4095      1.00000
    231      -7.3582      1.00000
    232      -7.3304      1.00000
    233      -7.3226      1.00000
    234      -7.2412      1.00000
    235      -7.1393      1.00000
    236      -7.1200      1.00000
    237      -7.0904      1.00000
    238      -6.9713      1.00000
    239      -6.8956      1.00000
    240      -6.8293      1.00000
    241      -6.7962      1.00000
    242      -6.7571      1.00000
    243      -6.7463      1.00000
    244      -6.7237      1.00000
    245      -6.6854      1.00000
    246      -6.6398      1.00000
    247      -6.5806      1.00000
    248      -6.5454      1.00000
    249      -6.5124      1.00000
    250      -6.4586      1.00000
    251      -6.4148      1.00000
    252      -6.3358      1.00000
    253      -6.2936      1.00000
    254      -6.2758      1.00000
    255      -6.2449      1.00000
    256      -6.2134      1.00000
    257      -6.1596      1.00000
    258      -6.1505      1.00000
    259      -6.1023      1.00000
    260      -6.0602      1.00000
    261      -6.0471      1.00000
    262      -6.0001      1.00000
    263      -5.9965      1.00000
    264      -5.9743      1.00000
    265      -5.9488      1.00000
    266      -5.9140      1.00000
    267      -5.8672      1.00000
    268      -5.8432      1.00000
    269      -5.8188      1.00000
    270      -5.7991      1.00000
    271      -5.7344      1.00000
    272      -5.6964      1.00000
    273      -5.6776      1.00000
    274      -5.6504      1.00000
    275      -5.6242      1.00000
    276      -5.5731      1.00000
    277      -5.5670      1.00000
    278      -5.5582      1.00000
    279      -5.5214      1.00000
    280      -5.5193      1.00000
    281      -5.4531      1.00000
    282      -5.4194      1.00000
    283      -5.4074      1.00000
    284      -5.3853      1.00000
    285      -5.3510      1.00000
    286      -5.3044      1.00000
    287      -5.2944      1.00000
    288      -5.2530      1.00000
    289      -5.2421      1.00000
    290      -5.2108      1.00000
    291      -5.1997      1.00000
    292      -5.1808      1.00000
    293      -5.1309      1.00000
    294      -5.1240      1.00000
    295      -5.0966      1.00000
    296      -5.0828      1.00000
    297      -5.0360      1.00000
    298      -5.0117      1.00000
    299      -4.9978      1.00000
    300      -4.9779      1.00000
    301      -4.9632      1.00000
    302      -4.9324      1.00000
    303      -4.9124      1.00000
    304      -4.9002      1.00000
    305      -4.8527      1.00000
    306      -4.8372      1.00000
    307      -4.8177      1.00000
    308      -4.7264      1.00000
    309      -4.7226      1.00000
    310      -4.6817      1.00000
    311      -4.6608      1.00000
    312      -4.6334      1.00000
    313      -4.5820      1.00000
    314      -4.5647      1.00000
    315      -4.5513      1.00000
    316      -4.5334      1.00000
    317      -4.5081      1.00000
    318      -4.4685      1.00000
    319      -4.4335      1.00000
    320      -4.4059      1.00000
    321      -4.3935      1.00000
    322      -4.3456      1.00000
    323      -4.3039      1.00000
    324      -4.2651      1.00000
    325      -4.2403      1.00000
    326      -4.2202      1.00000
    327      -4.2078      1.00000
    328      -4.1952      1.00000
    329      -4.1478      1.00000
    330      -4.1303      1.00000
    331      -4.0374      1.00000
    332      -4.0220      1.00000
    333      -3.9669      1.00000
    334      -3.9493      1.00000
    335      -3.9357      1.00000
    336      -3.8679      1.00000
    337      -3.8583      1.00000
    338      -3.8135      1.00000
    339      -3.7997      1.00000
    340      -3.7664      1.00000
    341      -3.7623      1.00000
    342      -3.7312      1.00000
    343      -3.7095      1.00000
    344      -3.6618      1.00000
    345      -3.6145      1.00000
    346      -3.5830      1.00000
    347      -3.5441      1.00000
    348      -3.5377      1.00000
    349      -3.4950      1.00000
    350      -3.4353      1.00000
    351      -3.3202      1.00000
    352      -3.2961      1.00000
    353      -3.2738      1.00000
    354      -3.2297      1.00000
    355      -3.1969      1.00000
    356      -3.1708      1.00000
    357      -3.1625      1.00000
    358      -3.1486      1.00000
    359      -3.0799      1.00000
    360      -3.0127      1.00000
    361      -2.9506      1.00000
    362      -2.9238      1.00000
    363      -2.8773      1.00000
    364      -2.8533      1.00000
    365      -2.7786      1.00000
    366      -2.7726      1.00000
    367      -2.7154      1.00000
    368      -2.6847      1.00000
    369      -2.5727      1.00000
    370      -2.5364      1.00000
    371      -2.5004      1.00000
    372      -2.3358      1.00000
    373      -2.2876      1.00000
    374      -2.1592      1.00000
    375      -1.7900      1.00000
    376      -1.6771      1.00000
    377      -1.6299      1.00000
    378      -1.4573      1.00000
    379      -1.3126      1.00000
    380      -1.1592      1.00000
    381      -0.5379      1.00000
    382      -0.5187      1.00000
    383      -0.4784      1.00000
    384      -0.3723      1.00000
    385      -0.1772      1.00000
    386       2.0156      0.00000
    387       3.4270      0.00000
    388       4.0751      0.00000
    389       4.4381      0.00000
    390       4.5512      0.00000
    391       4.6139      0.00000
    392       4.6665      0.00000
    393       4.8337      0.00000
    394       5.0623      0.00000
    395       5.1771      0.00000
    396       5.2432      0.00000
    397       5.3041      0.00000
    398       5.4021      0.00000
    399       5.4148      0.00000
    400       5.5222      0.00000
    401       5.5697      0.00000
    402       5.6414      0.00000
    403       5.6578      0.00000
    404       5.7033      0.00000
    405       5.7644      0.00000
    406       5.7844      0.00000
    407       5.8210      0.00000
    408       5.8440      0.00000
    409       5.9823      0.00000
    410       6.0028      0.00000
    411       6.0446      0.00000
    412       6.0686      0.00000
    413       6.0836      0.00000
    414       6.1855      0.00000
    415       6.2414      0.00000
    416       6.2931      0.00000
    417       6.3254      0.00000
    418       6.3639      0.00000
    419       6.4371      0.00000
    420       6.4506      0.00000
    421       6.4898      0.00000
    422       6.5746      0.00000
    423       6.5895      0.00000
    424       6.6116      0.00000
    425       6.6511      0.00000
    426       6.6614      0.00000
    427       6.7861      0.00000
    428       6.8328      0.00000
    429       6.8670      0.00000
    430       6.8834      0.00000
    431       6.9132      0.00000
    432       6.9560      0.00000
    433       7.0543      0.00000
    434       7.0671      0.00000
    435       7.1145      0.00000
    436       7.1326      0.00000
    437       7.1872      0.00000
    438       7.2124      0.00000
    439       7.2282      0.00000
    440       7.2643      0.00000
    441       7.3026      0.00000
    442       7.3216      0.00000
    443       7.3664      0.00000
    444       7.3972      0.00000
    445       7.4169      0.00000
    446       7.4318      0.00000
    447       7.4814      0.00000
    448       7.5064      0.00000
    449       7.5222      0.00000
    450       7.5419      0.00000
    451       7.5628      0.00000
    452       7.6254      0.00000
    453       7.6474      0.00000
    454       7.6686      0.00000
    455       7.6814      0.00000
    456       7.7119      0.00000
    457       7.7190      0.00000
    458       7.7595      0.00000
    459       7.7702      0.00000
    460       7.8297      0.00000
    461       7.8469      0.00000
    462       7.9054      0.00000
    463       7.9080      0.00000
    464       7.9333      0.00000
    465       7.9682      0.00000
    466       7.9822      0.00000
    467       8.0199      0.00000
    468       8.0423      0.00000
    469       8.0647      0.00000
    470       8.1078      0.00000
    471       8.1278      0.00000
    472       8.1403      0.00000
    473       8.1755      0.00000
    474       8.1966      0.00000
    475       8.2368      0.00000
    476       8.2600      0.00000
    477       8.2813      0.00000
    478       8.3230      0.00000
    479       8.3534      0.00000
    480       8.3691      0.00000
    481       8.4132      0.00000
    482       8.4360      0.00000
    483       8.4621      0.00000
    484       8.4888      0.00000
    485       8.5289      0.00000
    486       8.5326      0.00000
    487       8.5821      0.00000
    488       8.6135      0.00000
    489       8.6216      0.00000
    490       8.6706      0.00000
    491       8.7026      0.00000
    492       8.7515      0.00000
    493       8.7894      0.00000
    494       8.8274      0.00000
    495       8.8625      0.00000
    496       8.8893      0.00000
    497       8.9174      0.00000
    498       8.9545      0.00000
    499       8.9600      0.00000
    500       9.0188      0.00000
    501       9.0431      0.00000
    502       9.0854      0.00000
    503       9.1608      0.00000
    504       9.1742      0.00000
    505       9.1871      0.00000
    506       9.2039      0.00000
    507       9.2237      0.00000
    508       9.2619      0.00000
    509       9.2737      0.00000
    510       9.3126      0.00000
    511       9.4168      0.00000
    512       9.4363      0.00000
    513       9.4750      0.00000
    514       9.5014      0.00000
    515       9.5235      0.00000
    516       9.5721      0.00000
    517       9.5927      0.00000
    518       9.6093      0.00000
    519       9.6540      0.00000
    520       9.7388      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.948  16.078 -16.314  -0.014  -0.004   0.029  -0.012  -0.002
 16.078   3.727  -6.572  -0.001  -0.006   0.002  -0.001  -0.007
-16.314  -6.572  15.437  -0.000   0.004   0.001   0.000  -0.005
 -0.014  -0.001  -0.000 -73.335   0.003  -0.030 -63.938   0.004
 -0.004  -0.006   0.004   0.003 -73.290  -0.021   0.004 -63.898
  0.029   0.002   0.001  -0.030  -0.021 -73.318  -0.028  -0.021
 -0.012  -0.001   0.000 -63.938   0.004  -0.028 -55.799   0.004
 -0.002  -0.007  -0.005   0.004 -63.898  -0.021   0.004 -55.763
  0.024   0.003   0.004  -0.028  -0.021 -63.920  -0.025  -0.020
  0.001   0.007  -0.009   8.547  -0.009   0.001   4.987  -0.013
  0.030   0.017  -0.057  -0.009   8.547   0.014  -0.013   4.982
 -0.010  -0.017   0.040   0.001   0.014   8.531   0.008   0.022
 -0.036  -0.003  -0.015   0.015   0.000  -0.013   0.015   0.002
  0.006   0.005   0.009   0.009  -0.008   0.000   0.006  -0.008
  0.022  -0.001  -0.004   0.006   0.009  -0.010   0.006   0.007
 -0.028  -0.009  -0.016   0.000   0.013   0.010   0.002   0.013
  0.012   0.005   0.005   0.006   0.001   0.015   0.004  -0.000
  0.006  -0.003   0.063  -0.004   0.009  -0.005  -0.002   0.006
  0.014   0.000  -0.046  -0.014   0.002   0.009  -0.015   0.002
 -0.019   0.001   0.006  -0.004  -0.008   0.004  -0.003  -0.011
 -0.014  -0.001   0.089   0.009  -0.000  -0.025   0.006   0.001
  0.008  -0.000  -0.041  -0.013  -0.005  -0.004  -0.009  -0.004
  0.015   0.025  -0.016  -0.012  -0.013   0.021  -0.014  -0.014
 -0.026  -0.018   0.010   0.021   0.005  -0.013   0.022   0.006
  0.012   0.000   0.004  -0.001   0.014   0.005  -0.002   0.014
  0.042   0.035  -0.025  -0.013  -0.013   0.036  -0.014  -0.016
 -0.021  -0.016   0.011   0.014   0.007  -0.011   0.014   0.008
 -0.009  -0.002   0.022   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.007   0.004  -0.006  -0.005
 -0.001   0.000   0.003   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.014  -0.003   0.003   0.008  -0.002   0.003
  0.001  -0.000  -0.005   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.013  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000  -0.000   0.008  -0.001   0.006   0.006  -0.000
  0.012   0.012   0.002  -0.005   0.006   0.017  -0.007   0.004
 -0.008  -0.010  -0.004   0.011   0.009   0.005   0.014   0.012
 -0.001   0.001   0.002  -0.013  -0.005  -0.009  -0.012  -0.007
 -0.004  -0.006  -0.003   0.001  -0.020  -0.009   0.003  -0.017
  0.002  -0.001  -0.005  -0.009   0.018  -0.004  -0.008   0.021
  0.003   0.006   0.005   0.009  -0.004   0.015   0.010  -0.005
  0.001   0.000  -0.002  -0.021   0.002  -0.011  -0.021   0.002
 pseudopotential strength for first ion, spin component:           2
-79.914  16.062 -16.332  -0.023  -0.014   0.042  -0.021  -0.014
 16.062   3.748  -6.502   0.004  -0.001  -0.005   0.004   0.000
-16.332  -6.502  15.832  -0.020  -0.032   0.039  -0.010  -0.017
 -0.023   0.004  -0.020 -73.308  -0.006  -0.010 -63.921  -0.001
 -0.014  -0.001  -0.032  -0.006 -73.269   0.004  -0.001 -63.884
  0.042  -0.005   0.039  -0.010   0.004 -73.307  -0.015  -0.005
 -0.021   0.004  -0.010 -63.921  -0.001  -0.015 -55.785   0.002
 -0.014   0.000  -0.017  -0.001 -63.884  -0.005   0.002 -55.752
  0.039  -0.006   0.021  -0.015  -0.005 -63.913  -0.017  -0.010
 -0.022  -0.002   0.027   8.535  -0.042   0.051   4.986  -0.046
 -0.008   0.005   0.034  -0.042   8.525   0.076  -0.046   4.970
  0.032  -0.002  -0.044   0.051   0.076   8.473   0.058   0.085
 -0.015  -0.027   0.030   0.019   0.010  -0.026   0.015   0.009
 -0.003   0.022  -0.023   0.006  -0.014   0.010   0.007  -0.011
  0.024  -0.005   0.004   0.007   0.013  -0.010   0.005   0.014
 -0.002  -0.040   0.042   0.010   0.021  -0.004   0.009   0.017
  0.003   0.017  -0.017  -0.000  -0.005   0.019  -0.002  -0.005
 -0.034   0.012   0.071  -0.016  -0.005   0.015  -0.016  -0.003
  0.037  -0.011  -0.054  -0.004   0.013  -0.005  -0.003   0.012
 -0.025   0.004   0.011  -0.006  -0.008   0.007  -0.006  -0.005
 -0.063   0.019   0.100  -0.005  -0.019   0.001  -0.003  -0.017
  0.025  -0.008  -0.044  -0.008   0.003  -0.016  -0.008   0.002
  0.078   0.040  -0.020   0.034   0.003  -0.018   0.031   0.002
 -0.067  -0.029   0.014  -0.020  -0.023   0.003  -0.019  -0.022
  0.023   0.002   0.001   0.011  -0.021  -0.017   0.010  -0.020
  0.121   0.056  -0.027   0.003   0.039  -0.025   0.002   0.037
 -0.050  -0.024   0.012   0.023  -0.002   0.035   0.024  -0.002
 -0.006  -0.002   0.010   0.013   0.006  -0.024   0.010   0.005
  0.004   0.002  -0.002  -0.023  -0.023   0.020  -0.017  -0.016
  0.000  -0.000  -0.002   0.004   0.012   0.002   0.004   0.009
  0.003   0.001  -0.002  -0.011  -0.005   0.020  -0.008  -0.002
 -0.000   0.000   0.005   0.002  -0.025   0.004   0.001  -0.018
 -0.002  -0.001  -0.000  -0.005   0.013  -0.024  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.009   0.012  -0.000
  0.014   0.005   0.003  -0.022  -0.017   0.043  -0.025  -0.017
 -0.010   0.000  -0.003   0.035   0.043  -0.038   0.042   0.047
 -0.000  -0.001  -0.000  -0.015  -0.014   0.002  -0.015  -0.019
 -0.005   0.001  -0.003   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.002   0.033  -0.021   0.000   0.042
  0.005  -0.001   0.002  -0.004  -0.024   0.036   0.001  -0.027
  0.000   0.000  -0.000  -0.022   0.000  -0.010  -0.028   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001
  0.003   1.116  -0.000   0.030  -0.152   0.043  -0.032   0.164  -0.046  -0.000  -0.006   0.003   0.166  -0.118  -0.000   0.230
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001
 -0.001   0.030   0.001   2.290   0.236  -0.320  -0.327  -0.253   0.342   0.010   0.006  -0.009   0.044  -0.042   0.013   0.059
 -0.000  -0.152   0.002   0.236   2.489  -0.472  -0.253  -0.539   0.506   0.006   0.016  -0.013   0.039  -0.011  -0.015   0.040
  0.001   0.043  -0.003  -0.320  -0.472   2.725   0.342   0.506  -0.792  -0.009  -0.013   0.022  -0.101   0.059  -0.037  -0.099
  0.001  -0.032  -0.001  -0.327  -0.253   0.342   0.371   0.271  -0.366  -0.009  -0.007   0.009  -0.048   0.046  -0.014  -0.065
  0.000   0.164  -0.002  -0.253  -0.539   0.506   0.271   0.596  -0.541  -0.007  -0.016   0.014  -0.043   0.012   0.015  -0.044
 -0.001  -0.046   0.002   0.342   0.506  -0.792  -0.366  -0.541   0.869   0.009   0.014  -0.022   0.110  -0.065   0.040   0.108
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.009  -0.007   0.009   0.000   0.000  -0.000   0.001  -0.001   0.000   0.002
  0.001  -0.006   0.000   0.006   0.016  -0.013  -0.007  -0.016   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.001   0.003  -0.000  -0.009  -0.013   0.022   0.009   0.014  -0.022  -0.000  -0.000   0.001  -0.003   0.002  -0.001  -0.003
  0.001   0.166  -0.000   0.044   0.039  -0.101  -0.048  -0.043   0.110   0.001   0.002  -0.003   1.969   0.020   0.000  -0.037
 -0.000  -0.118   0.000  -0.042  -0.011   0.059   0.046   0.012  -0.065  -0.001  -0.000   0.002   0.020   1.988   0.001   0.026
 -0.000  -0.000   0.000   0.013  -0.015  -0.037  -0.014   0.015   0.040   0.000   0.001  -0.001   0.000   0.001   2.001  -0.003
  0.001   0.230  -0.001   0.059   0.040  -0.099  -0.065  -0.044   0.108   0.002   0.001  -0.003  -0.037   0.026  -0.003   1.946
 -0.000  -0.101   0.000  -0.087  -0.019   0.037   0.094   0.021  -0.040  -0.003  -0.001   0.001   0.015  -0.008   0.000   0.028
  0.000  -0.021  -0.000  -0.023  -0.022   0.037   0.025   0.023  -0.040  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.017   0.000   0.019   0.019  -0.023  -0.021  -0.021   0.025   0.000   0.001  -0.001  -0.001  -0.010  -0.001  -0.002
  0.000  -0.005  -0.000  -0.006   0.002   0.011   0.007  -0.002  -0.012  -0.000   0.000   0.000  -0.002  -0.001  -0.013   0.001
  0.001  -0.031  -0.000  -0.023  -0.035   0.047   0.025   0.038  -0.051  -0.001  -0.001   0.001   0.003  -0.002   0.001  -0.005
 -0.000   0.015   0.000   0.010   0.013  -0.025  -0.011  -0.014   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.004   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.023   0.010   0.012  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.002   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.019   0.024   0.000   0.000  -0.001  -0.004   0.003   0.001  -0.002
  0.000  -0.001  -0.000  -0.001  -0.008   0.002   0.001   0.006  -0.002  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.011   0.013  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.004  -0.003
 -0.000   0.001   0.000   0.001   0.015  -0.003  -0.002  -0.010   0.004   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.014   0.022   0.007   0.012  -0.018  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.002   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.611  -0.001  -0.170  -0.389   0.386   0.185   0.424  -0.420  -0.005  -0.012   0.012  -0.098   0.070  -0.014  -0.127
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.170   0.000   0.060   0.098  -0.107  -0.066  -0.109   0.120   0.002   0.003  -0.003   0.067  -0.064   0.016   0.027
 -0.000  -0.389   0.001   0.098   0.232  -0.222  -0.109  -0.254   0.245   0.003   0.007  -0.007   0.038  -0.045  -0.049   0.089
  0.001   0.386  -0.001  -0.107  -0.222   0.247   0.120   0.245  -0.272  -0.003  -0.007   0.007  -0.069   0.032  -0.038  -0.106
  0.000   0.185  -0.000  -0.066  -0.109   0.120   0.072   0.121  -0.133  -0.002  -0.003   0.004  -0.073   0.070  -0.018  -0.029
  0.000   0.424  -0.001  -0.109  -0.254   0.245   0.121   0.277  -0.270  -0.003  -0.008   0.008  -0.041   0.049   0.054  -0.097
 -0.001  -0.420   0.001   0.120   0.245  -0.272  -0.133  -0.270   0.299   0.004   0.008  -0.009   0.075  -0.035   0.041   0.116
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.001  -0.004
 -0.000  -0.098   0.001   0.067   0.038  -0.069  -0.073  -0.041   0.075   0.003   0.001  -0.003   0.008  -0.008  -0.001   0.018
  0.000   0.070  -0.001  -0.064  -0.045   0.032   0.070   0.049  -0.035  -0.002  -0.002   0.001  -0.008   0.002  -0.001  -0.013
 -0.000  -0.014   0.000   0.016  -0.049  -0.038  -0.018   0.054   0.041   0.001  -0.002  -0.001  -0.001  -0.001  -0.007   0.001
 -0.000  -0.127   0.001   0.027   0.089  -0.106  -0.029  -0.097   0.116   0.001   0.003  -0.004   0.018  -0.013   0.001   0.018
  0.000   0.049  -0.000   0.005  -0.018   0.068  -0.005   0.020  -0.074   0.000  -0.001   0.003  -0.006   0.006   0.001  -0.007
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.003  -0.000  -0.001  -0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.007  -0.000  -0.001  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.005
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -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
  0.001   0.006  -0.000  -0.001  -0.004   0.003   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.001  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.001   0.005   0.003  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.001  -0.002  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.003   0.001   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
 -0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0051: real time      0.0052
    FORNL :  cpu time      0.2707: real time      0.2713
    STRESS:  cpu time      2.8696: real time      2.8768
    FORCOR:  cpu time      0.4217: real time      0.4229
    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   993.04903   993.04903   993.04903
  Ewald    3028.50285  -579.03259 -5359.68847  -399.27108   325.89489 -2266.64181
  Hartree 25697.47478 22636.08129 18352.84213  -401.60204   280.65157 -2127.62001
  E(xc)   -4580.25059 -4580.33814 -4579.08336    -0.03434     0.20722    -0.29979
  Local  -44106.90970-37447.12522-28379.93641   798.26661  -604.49411  4391.01623
  n-local   442.88394   428.85051   416.75396     0.61661    -2.13703     3.59136
  augment  3756.18870  3757.26511  3759.38038     0.78408    -0.55237     0.62384
  Kinetic 14770.30426 14790.93963 14798.98279     0.50151     1.18045    -0.55553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.24328    -0.31040     2.30004    -0.73866     0.75062     0.11429
  in kB       0.86416    -0.21575     1.59869    -0.51342     0.52173     0.07944
  external pressure =        0.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.06
      direct lattice vectors                 reciprocal lattice vectors
    13.842978262  0.152587600  0.067744855     0.071779063  0.041712615 -0.000012293
    -6.786785610 11.678663976 -0.121354574    -0.000941328  0.085086508  0.000703142
     0.070018316 -0.116311789 14.168503823    -0.000351265  0.000529331  0.070585164

  length of vectors
    13.843984957 13.508011627 14.169154229     0.083019132  0.085094620  0.070588022


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.261E+03 -.242E+03 -.804E+02   -.265E+03 0.242E+03 0.876E+02   0.334E+01 -.205E+00 -.741E+01
   0.204E+03 -.695E+02 0.317E+03   -.203E+03 0.736E+02 -.311E+03   -.147E+01 -.409E+01 -.640E+01
   -.636E+02 -.280E+03 -.205E+03   0.663E+02 0.289E+03 0.212E+03   -.271E+01 -.859E+01 -.703E+01
   -.151E+03 -.196E+03 0.146E+03   0.151E+03 0.198E+03 -.145E+03   0.331E+00 -.201E+01 -.105E+01
   0.304E+03 0.183E+03 -.283E+03   -.304E+03 -.185E+03 0.282E+03   -.830E+00 0.230E+01 0.124E+01
   -.323E+02 -.292E+03 -.229E+03   0.301E+02 0.292E+03 0.230E+03   0.223E+01 0.147E+00 -.230E+00
   0.355E+03 0.615E+02 -.207E+03   -.345E+03 -.713E+02 0.205E+03   -.980E+01 0.957E+01 0.305E+01
   -.140E+03 0.562E+03 0.391E+03   0.129E+03 -.561E+03 -.382E+03   0.106E+02 -.120E+01 -.878E+01
   -.284E+02 0.346E+03 0.281E+03   0.291E+02 -.345E+03 -.280E+03   -.765E+00 -.381E+00 -.175E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.120E-01 0.746E+01 0.169E+01
   0.267E+02 0.289E+03 0.292E+03   -.173E+02 -.292E+03 -.288E+03   -.940E+01 0.357E+01 -.476E+01
   -.260E+03 0.259E+02 -.283E+03   0.259E+03 -.298E+02 0.276E+03   0.587E+00 0.386E+01 0.686E+01
   0.822E+01 -.274E+03 -.151E+03   -.122E+02 0.270E+03 0.154E+03   0.405E+01 0.415E+01 -.325E+01
   -.757E+02 0.224E+03 0.187E+03   0.709E+02 -.223E+03 -.187E+03   0.475E+01 -.115E+01 -.176E+00
   -.487E+03 -.271E+03 0.236E+03   0.488E+03 0.269E+03 -.240E+03   -.749E+00 0.244E+01 0.337E+01
   0.148E+03 0.458E+03 0.303E+03   -.146E+03 -.462E+03 -.304E+03   -.217E+01 0.453E+01 0.882E+00
   -.240E+03 0.898E+02 -.151E+03   0.238E+03 -.907E+02 0.156E+03   0.186E+01 0.915E+00 -.444E+01
   -.350E+03 0.255E+03 -.330E+03   0.350E+03 -.255E+03 0.325E+03   0.189E+00 0.520E+00 0.539E+01
   0.283E+03 -.631E+02 0.218E+03   -.284E+03 0.663E+02 -.207E+03   0.850E+00 -.324E+01 -.108E+02
   0.338E+03 -.235E+03 0.136E+03   -.337E+03 0.240E+03 -.142E+03   -.667E+00 -.519E+01 0.662E+01
   -.414E+02 -.300E+03 -.162E+03   0.295E+02 0.300E+03 0.166E+03   0.120E+02 0.237E+00 -.330E+01
   0.157E+03 0.188E+03 -.139E+03   -.159E+03 -.180E+03 0.142E+03   0.223E+01 -.799E+01 -.339E+01
   -.277E+02 -.367E+03 -.374E+03   0.324E+02 0.367E+03 0.370E+03   -.467E+01 0.806E-01 0.398E+01
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 -----------------------------------------------------------------------------------------------
   -.192E+02 -.170E+02 0.241E+02   -.909E-12 -.682E-12 0.312E-12   0.193E+02 0.175E+02 -.241E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.03392      3.87834      4.19615        -0.081785      0.165412     -0.165210
     -1.27385      2.56151     12.48662        -0.057469      0.023135     -0.226662
     12.26468      2.86711      1.46522        -0.073483      0.020653      0.017154
      3.13669      7.72125      7.84490        -0.076014      0.006520      0.037130
      4.06567      3.90257      6.24804        -0.092894      0.029680     -0.105474
     -1.21908     10.37762     10.95078         0.020119     -0.027878     -0.010270
      5.19708      9.20502      1.40413         0.057710     -0.255482      0.084415
      8.35746      1.46892      3.06399        -0.023585     -0.038576     -0.001804
      8.67306      8.89949     12.78283        -0.037894      0.018106      0.029411
     -3.69424     11.37767     12.79752        -0.038293     -0.007071     -0.006848
      5.60259      8.83581     12.55270        -0.002779     -0.032357      0.021326
      8.36635      9.22397      1.49971         0.012997      0.000695      0.079496
      1.51536      2.74290      1.63450         0.015957      0.000940      0.054375
     -1.36213      5.14124      7.68264         0.000699     -0.023420      0.018068
      9.87749      4.19058      3.21459        -0.066118      0.077398     -0.001790
      5.36749      1.31934      3.07827        -0.034576     -0.012639     -0.036988
      1.75143      5.07451     10.99113        -0.030473      0.015909      0.023022
      8.63784      1.19244      6.13695         0.047521      0.025933      0.017146
     -1.37006     10.50017      7.88813        -0.014302     -0.034992      0.020594
      5.36103      6.78985      3.26194        -0.025278     -0.009481     -0.051506
      1.78951     10.48841     10.93373         0.006545     -0.000521     -0.007904
     -2.70961      7.76077     10.83985        -0.002178     -0.028565      0.023242
      8.57542      6.49553      6.43934         0.028511      0.015811      0.019501
     -1.32889      5.06161     10.90886        -0.135701     -0.121482      0.033039
      5.56966      1.33748      6.30837        -0.050103     -0.072094      0.212513
      5.51729      6.61536      6.46533        -0.142717     -0.195948      0.094158
     -2.91256      7.73737      7.70337        -0.011090      0.024131     -0.014306
      3.80113      4.02377      3.14957        -0.029055      0.080167      0.056666
      3.21649      7.76580     11.00670         0.058297     -0.041880      0.016352
     10.19211      3.93205      6.34270         0.043022     -0.042487      0.002999
      3.00894      0.06024      1.79469        -0.212088      0.024801      0.132411
      1.73546      5.05898      7.74037         0.061737     -0.080089     -0.038126
      1.74723     10.33878      7.71393        -0.011172      0.081821     -0.078156
      1.80216      2.49596     12.60404        -0.034790     -0.105451     -0.033432
      8.39218      6.75217      3.22773        -0.301503      0.142270     -0.011261
     11.01771      0.02957     12.46988         0.350468      0.064583      0.022142
     10.72664      0.30372      1.31025         0.114394     -0.007914      0.065267
     11.96694      1.18893      1.45285        -0.092235     -0.079309     -0.002659
     -1.30521      8.75470     10.78254         0.034740      0.018700      0.006394
      0.08897      5.25489     11.44052         0.057386      0.029702      0.041087
     -1.89530      6.69863      7.15552         0.009708      0.022045     -0.012988
      2.28453      6.44869      7.26867         0.020463      0.062260      0.006022
      7.01437      1.52210      6.73909        -0.114369     -0.009610      0.034953
      5.20087     10.58196     12.24066        -0.107208      0.137045     -0.005867
      6.69515      9.70212      1.56327        -0.044995      0.070035      0.003187
     -5.07166     10.36860     12.86431        -0.006105      0.001904      0.016489
      8.50594      3.09336      3.13548         0.028418     -0.072114     -0.046259
      4.87323      5.21729      6.75201         0.134140      0.249295      0.001891
      4.70597      2.91494      2.65336         0.046876      0.002637     -0.023618
      2.36321      8.91063     11.48742        -0.040140      0.057835      0.039765
      0.29487     10.10637      7.37296         0.063484     -0.010297     -0.022378
      9.21482      4.95096      6.94774        -0.048912      0.054913      0.027081
      0.28605      2.27990     12.18271         0.132240     -0.013041     -0.009126
      2.06214      1.21125      2.20181         0.070666     -0.116857     -0.032446
      6.96897      6.39173      2.73558         0.248676     -0.018095      0.046564
     11.09183      3.55937      2.22586         0.095406     -0.077735     -0.098892
     -2.32296     10.91102     11.95391         0.023360     -0.010703     -0.001160
     -1.83407      3.66700     11.43859         0.033512      0.037280      0.026987
     11.53656      4.01809      7.07344         0.031293     -0.018084     -0.015612
      4.67374      7.58823      7.35402         0.065492     -0.002733     -0.039296
      4.92433      0.12559      6.93148         0.028757      0.130229     -0.082428
      4.67373      7.94841     11.31276        -0.035122     -0.038900     -0.000924
      4.71736      8.18658      2.54206         0.000654      0.075427      0.000264
      4.22585      0.08678      2.72249         0.068267     -0.015339      0.026860
     -4.22952      7.60967      6.92495         0.019217      0.026789      0.020223
      2.32715      3.65774     11.76614         0.038161     -0.069752      0.030352
      2.42216      3.95012      2.53559         0.006775      0.011964     -0.025349
      3.02871     11.64380     11.46299        -0.155631     -0.026951     -0.104858
      8.73474      8.17655      2.88516        -0.015308     -0.090208      0.031122
      2.37751     11.48919      6.96117        -0.034158     -0.098914      0.047505
      2.63871      3.99487      7.07780        -0.042161      0.020579      0.047089
     -4.06888      8.21235     11.69512         0.006154     -0.009583     -0.015344
      9.50909      0.90984      1.96173         0.016109      0.041267     -0.021867
     -0.14228      2.93122      1.98482         0.042869      0.021075      0.039790
      0.25143     10.81235     11.48620        -0.003071     -0.002481      0.025809
     -2.25888      6.11445     11.40806         0.007039      0.024390      0.020086
      0.34011      4.91067      7.21246        -0.036719      0.005077      0.000137
      2.52235      9.05218      7.20335         0.018675     -0.035971     -0.022613
      4.76636      2.59216      6.84675         0.051996     -0.105939      0.047796
      7.20656      8.52019     12.21481         0.030577      0.002347     -0.011597
      4.20306     10.58897      1.68794        -0.089596      0.186923      0.003206
      2.54001      1.25620     12.23633        -0.040630      0.104432     -0.021871
      9.38363      5.75610      2.64245         0.097166     -0.072422     -0.063217
      6.90590      6.64992      7.02408         0.068335      0.003282      0.027075
      6.94331      1.07765      2.45856         0.039019      0.008297     -0.007193
     -2.35254      9.12856      7.45925        -0.041508     -0.083911      0.007030
      2.69111      6.43136     11.50027         0.028653      0.038870      0.025566
      4.36669      5.39888      2.92583        -0.010261     -0.055780      0.003148
     11.74301      1.36138     12.17761        -0.101222     -0.190706      0.019334
     -4.48890     10.43068      1.87438         0.076488      0.084961     -0.022839
      9.65873      2.52499      6.55357         0.048147      0.066202      0.017330
     -1.56808      2.98625     13.97724        -0.025472      0.046493      0.185255
     -1.41082     11.03928      9.47657         0.002249      0.016576      0.065730
     -1.29606      4.93276      9.39904         0.016331      0.010218     -0.043368
      3.06954      7.70044      9.43355         0.007187     -0.008126     -0.059963
      5.41005      1.33849      4.81982        -0.016754     -0.040061     -0.112078
      4.88215      8.60072     14.10041        -0.023014      0.013313     -0.086549
      3.49240      0.30133      0.37661         0.046917      0.023960     -0.078050
     10.42953      4.25109      4.87116         0.020527     -0.020795      0.064026
      5.33208      7.00657      5.03471        -0.006979      0.023962     -0.002135
     -3.17785      7.42457      9.15945        -0.005634      0.003854     -0.035085
      1.86643      4.94692      9.23722         0.006685      0.001685     -0.045679
      3.58369      3.84531      4.71668         0.012627      0.002940     -0.021471
     10.41692      0.15140     13.94284        -0.034174     -0.006297      0.030191
      8.80384      8.37938      0.08947         0.004694     -0.046245     -0.042829
      8.70720      0.80523      4.47023         0.025134     -0.003994     -0.015630
      2.02679     10.44421      9.19281         0.002916      0.012358      0.047777
      1.82964      2.86347     14.07589        -0.001334      0.002870     -0.041664
      8.39714      6.59100      4.74976         0.005892      0.017328     -0.078907
 -----------------------------------------------------------------------------------
    total drift:                                0.124747      0.512880      0.049245


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.78429618 eV

  energy  without entropy=    -1005.78429618  energy(sigma->0) =    -1005.78429618
 
 d Force =-0.2306288E-02[-0.741E-02, 0.280E-02]  d Energy = 0.1730887E-03-0.248E-02
 d Force =-0.8376027E+01[-0.822E+01,-0.853E+01]  d Ewald  =-0.7867760E+01-0.508E+00


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


    POTLOK:  cpu time      2.3096: real time      2.3175


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


 stress matrix after NEB project (eV)
      1.24328     -0.74041      0.11429
     -0.73866     -0.31040      0.74973
      0.11336      0.75062      2.30004
  FORCES: max atom, RMS     0.357056    0.118923
  FORCE total and by dimension    1.241594    0.350468
  Stress total and by dimension    3.029443    2.300040


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


    WAVPRE:  cpu time      0.0176: real time      0.0178
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      46731.55 KBytes
  max/ min on nodes  :       1767.09       1017.47

    ORTHCH:  cpu time      0.1813: real time      0.1817
    POTLOK:  cpu time      2.3387: real time      2.3448
    EDDIAG:  cpu time      0.5127: real time      0.5139
     LOOP+:  cpu time    151.9745: real time    152.3853


--------------------------------------- Ionic step       15  -------------------------------------------




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


    TRIAL :  cpu time      2.7034: real time      2.7105
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7109: real time      2.7181

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) : 0.5850810E-01  (-0.1789781E+01)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2205837 magnetization       0.0204582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66676.95409932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56425956
  PAW double counting   =     84703.79758998   -92138.04725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.39245517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.72578200 eV

  energy without entropy =    -1005.72578200  energy(sigma->0) =    -1005.72578200


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




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


    TRIAL :  cpu time      2.7830: real time      2.7903
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.7842: real time      2.7916

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) :-0.3801814E-01  (-0.3801811E-01)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2205837 magnetization       0.0204582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66676.95409932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56425956
  PAW double counting   =     84703.79758998   -92138.04725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.43047331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.76380014 eV

  energy without entropy =    -1005.76380014  energy(sigma->0) =    -1005.76380014


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




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


    TRIAL :  cpu time      3.5751: real time      3.5876
    CORREC:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      3.5761: real time      3.5891

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.9180678E-02  (-0.9180680E-02)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2205837 magnetization       0.0204582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66676.95409932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56425956
  PAW double counting   =     84703.79758998   -92138.04725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.43965399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77298082 eV

  energy without entropy =    -1005.77298082  energy(sigma->0) =    -1005.77298082


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    TRIAL :  cpu time      2.8981: real time      2.9049
    CORREC:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.8993: real time      2.9063

 eigenvalue-minimisations  :  3310
 total energy-change (2. order) :-0.2034940E-03  (-0.2034940E-03)
 number of electron     770.9999913 magnetization       1.0000000
 augmentation part      164.2205837 magnetization       0.0204582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66676.95409932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56425956
  PAW double counting   =     84703.79758998   -92138.04725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.43985748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77318432 eV

  energy without entropy =    -1005.77318432  energy(sigma->0) =    -1005.77318432


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    TRIAL :  cpu time      2.3772: real time      2.3828
    CORREC:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      2.5173: real time      2.5234

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1932420E-04  (-0.1932326E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2217659 magnetization       0.0191768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66676.95409932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.56425956
  PAW double counting   =     84703.79758998   -92138.04725906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21759.43987681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.77320364 eV

  energy without entropy =    -1005.77320364  energy(sigma->0) =    -1005.77320364


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.7807: real time      1.7849
    TRIAL :  cpu time      1.9525: real time      1.9573
    CORREC:  cpu time      3.2019: real time      3.2104
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.5401: real time      7.5595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7008252E-02  (-0.4837921E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2167840 magnetization       0.0191330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66683.79268218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.95170130
  PAW double counting   =     84699.53600490   -92133.67314426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21753.10827366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78021189 eV

  energy without entropy =    -1005.78021189  energy(sigma->0) =    -1005.78021189


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4945: real time      0.4959
    SETDIJ:  cpu time      1.8168: real time      1.8216
    TRIAL :  cpu time      1.9239: real time      1.9292
    CORREC:  cpu time      3.1831: real time      3.1916
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.5692: real time      7.5896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4926575E-03  (-0.1160701E-02)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2164862 magnetization       0.0194346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66682.76675575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.90841599
  PAW double counting   =     84698.69786316   -92132.37096700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21754.55544295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78070455 eV

  energy without entropy =    -1005.78070455  energy(sigma->0) =    -1005.78070455


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.5333: real time      0.5348
    SETDIJ:  cpu time      1.8009: real time      1.8054
    TRIAL :  cpu time      1.8150: real time      1.8200
    CORREC:  cpu time      3.1542: real time      3.1626
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.4513: real time      7.4712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229302E-02  (-0.9684319E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2115165 magnetization       0.0195173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66681.49505273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.81466302
  PAW double counting   =     84701.78492219   -92135.78593408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21755.40671426
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78193385 eV

  energy without entropy =    -1005.78193385  energy(sigma->0) =    -1005.78193385


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.5053: real time      0.5068
    SETDIJ:  cpu time      1.8092: real time      1.8139
    TRIAL :  cpu time      1.8319: real time      1.8370
    CORREC:  cpu time      3.1616: real time      3.1700
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4480: real time      7.4682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9488896E-03  (-0.4594711E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2095902 magnetization       0.0195263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.93389059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71917554
  PAW double counting   =     84703.53204552   -92137.43841196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.96798326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78288274 eV

  energy without entropy =    -1005.78288274  energy(sigma->0) =    -1005.78288274


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.7741: real time      1.7787
    TRIAL :  cpu time      1.8849: real time      1.8901
    CORREC:  cpu time      3.1642: real time      3.1726
    CHARGE:  cpu time      0.1530: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.4339: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4483723E-03  (-0.4516172E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2066021 magnetization       0.0195622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.52957921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.68844844
  PAW double counting   =     84704.55975512   -92138.53472507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.27341239
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78333111 eV

  energy without entropy =    -1005.78333111  energy(sigma->0) =    -1005.78333111


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




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4787: real time      0.4800
    SETDIJ:  cpu time      1.8008: real time      1.8054
    TRIAL :  cpu time      1.8575: real time      1.8627
    CORREC:  cpu time      3.1448: real time      3.1531
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4252: real time      7.4455

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4257491E-03  (-0.2945611E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2053138 magnetization       0.0196448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.56816274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69194376
  PAW double counting   =     84704.27400258   -92138.20763164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.28009082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78375686 eV

  energy without entropy =    -1005.78375686  energy(sigma->0) =    -1005.78375686


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




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5352: real time      0.5365
    SETDIJ:  cpu time      1.7719: real time      1.7765
    TRIAL :  cpu time      1.8220: real time      1.8271
    CORREC:  cpu time      3.1220: real time      3.1303
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3954: real time      7.4152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3305420E-03  (-0.1973758E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2089125 magnetization       0.0197875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.56736104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.69591528
  PAW double counting   =     84703.67721821   -92137.56735347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.32868838
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78408740 eV

  energy without entropy =    -1005.78408740  energy(sigma->0) =    -1005.78408740


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




--------------------------------------- Iteration     15(  13)  ---------------------------------------


    POTLOK:  cpu time      0.5341: real time      0.5356
    SETDIJ:  cpu time      1.7861: real time      1.7907
    TRIAL :  cpu time      1.8132: real time      1.8180
    CORREC:  cpu time      3.1429: real time      3.1515
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4161: real time      7.4363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2115944E-03  (-0.1038120E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2133394 magnetization       0.0198613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.66327018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.70374618
  PAW double counting   =     84703.01780789   -92137.01903204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21757.12973286
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78429900 eV

  energy without entropy =    -1005.78429900  energy(sigma->0) =    -1005.78429900


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




--------------------------------------- Iteration     15(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.7992: real time      1.8038
    TRIAL :  cpu time      1.8430: real time      1.8482
    CORREC:  cpu time      3.1533: real time      3.1616
    CHARGE:  cpu time      0.1713: real time      0.1717
    --------------------------------------------
      LOOP:  cpu time      7.4271: real time      7.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1194848E-03  (-0.1785466E-03)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2218391 magnetization       0.0198724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.76923971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.71126486
  PAW double counting   =     84702.49719183   -92136.62311547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.90670200
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78441848 eV

  energy without entropy =    -1005.78441848  energy(sigma->0) =    -1005.78441848


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




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


    POTLOK:  cpu time      0.4907: real time      0.4921
    SETDIJ:  cpu time      1.7859: real time      1.7903
    TRIAL :  cpu time      1.8579: real time      1.8630
    CORREC:  cpu time      3.1619: real time      3.1703
    CHARGE:  cpu time      0.1444: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.4417: real time      7.4619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1647113E-03  (-0.6693779E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2244335 magnetization       0.0198656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66679.92160180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.72435494
  PAW double counting   =     84701.47215943   -92135.77005891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.59561887
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78458320 eV

  energy without entropy =    -1005.78458320  energy(sigma->0) =    -1005.78458320


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




--------------------------------------- Iteration     15(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5325: real time      0.5337
    SETDIJ:  cpu time      1.7694: real time      1.7740
    TRIAL :  cpu time      1.8109: real time      1.8158
    CORREC:  cpu time      3.1455: real time      3.1538
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.4097: real time      7.4294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6619471E-04  (-0.3742306E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2240228 magnetization       0.0198643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.03666453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73225204
  PAW double counting   =     84701.15559073   -92135.48628939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.45572025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78464939 eV

  energy without entropy =    -1005.78464939  energy(sigma->0) =    -1005.78464939


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




--------------------------------------- Iteration     15(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5390: real time      0.5404
    SETDIJ:  cpu time      1.7884: real time      1.7929
    TRIAL :  cpu time      1.8193: real time      1.8243
    CORREC:  cpu time      3.1081: real time      3.1163
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3945: real time      7.4142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2600743E-04  (-0.2305381E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2226555 magnetization       0.0198660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.10156437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73604113
  PAW double counting   =     84701.17042856   -92135.46330867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.43245405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78467540 eV

  energy without entropy =    -1005.78467540  energy(sigma->0) =    -1005.78467540


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




--------------------------------------- Iteration     15(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      1.7963: real time      1.8009
    TRIAL :  cpu time      1.8718: real time      1.8769
    CORREC:  cpu time      3.1474: real time      3.1557
    CHARGE:  cpu time      0.1471: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4221: real time      7.4418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9674332E-05  (-0.2168736E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2215324 magnetization       0.0198751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.13514925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73783066
  PAW double counting   =     84701.28681586   -92135.51723999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.46312436
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78468507 eV

  energy without entropy =    -1005.78468507  energy(sigma->0) =    -1005.78468507


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




--------------------------------------- Iteration     15(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5275: real time      0.5287
    SETDIJ:  cpu time      1.7711: real time      1.7756
    TRIAL :  cpu time      1.8781: real time      1.8834
    CORREC:  cpu time      3.1645: real time      3.1729
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4873: real time      7.5074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1784072E-04  (-0.1270804E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2207141 magnetization       0.0198746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.14687917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73798318
  PAW double counting   =     84701.44806609   -92135.64326274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.48679228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78470291 eV

  energy without entropy =    -1005.78470291  energy(sigma->0) =    -1005.78470291


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




--------------------------------------- Iteration     15(  20)  ---------------------------------------


    POTLOK:  cpu time      0.5344: real time      0.5360
    SETDIJ:  cpu time      1.7702: real time      1.7748
    TRIAL :  cpu time      1.8082: real time      1.8137
    CORREC:  cpu time      3.2058: real time      3.2143
    CHARGE:  cpu time      0.1483: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.4679: real time      7.4887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083320E-04  (-0.1143113E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2201443 magnetization       0.0198726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.15489310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73797507
  PAW double counting   =     84701.59441365   -92135.76475341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.50363795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78471375 eV

  energy without entropy =    -1005.78471375  energy(sigma->0) =    -1005.78471375


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




--------------------------------------- Iteration     15(  21)  ---------------------------------------


    POTLOK:  cpu time      0.5408: real time      0.5421
    SETDIJ:  cpu time      1.8174: real time      1.8220
    TRIAL :  cpu time      1.8062: real time      1.8112
    CORREC:  cpu time      3.1728: real time      3.1812
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4771: real time      7.4969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120455E-04  (-0.1184062E-04)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2195713 magnetization       0.0198701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.16715313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73809374
  PAW double counting   =     84701.73629732   -92135.89194918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.50619570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78472495 eV

  energy without entropy =    -1005.78472495  energy(sigma->0) =    -1005.78472495


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




--------------------------------------- Iteration     15(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4700: real time      0.4713
    SETDIJ:  cpu time      1.8060: real time      1.8106
    TRIAL :  cpu time      1.8693: real time      1.8745
    CORREC:  cpu time      3.1312: real time      3.1395
    CHARGE:  cpu time      0.1732: real time      0.1737
    --------------------------------------------
      LOOP:  cpu time      7.4508: real time      7.4710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364107E-04  (-0.6079756E-05)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2197189 magnetization       0.0198638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.15488420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73722159
  PAW double counting   =     84701.85235756   -92135.98478147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.54083408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78473859 eV

  energy without entropy =    -1005.78473859  energy(sigma->0) =    -1005.78473859


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




--------------------------------------- Iteration     15(  23)  ---------------------------------------


    POTLOK:  cpu time      0.5344: real time      0.5357
    SETDIJ:  cpu time      1.7738: real time      1.7784
    TRIAL :  cpu time      1.8612: real time      1.8665
    CORREC:  cpu time      3.1491: real time      3.1575
    EDDIAG:  cpu time      0.5048: real time      0.5062
    CHARGE:  cpu time      0.1445: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time      7.9690: real time      7.9905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4845788E-05  (-0.5580881E-05)
 number of electron     770.9999926 magnetization       1.0000000
 augmentation part      164.2190574 magnetization       0.0198727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       992.92529480
  Ewald energy   TEWEN  =     -2915.89595439
  -Hartree energ DENC   =    -66680.21856838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4544.73945391
  PAW double counting   =     84701.99127730   -92136.15105497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -21756.45203330
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1005.78474344 eV

  energy without entropy =    -1005.78474344  energy(sigma->0) =    -1005.78474344


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


  average scaling for gradient   0.4465


 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 -86.7445       2 -54.2187       3 -52.9164       4 -54.9451       5 -54.8868
       6 -50.7041       7 -52.0125       8 -52.7893       9 -50.2830      10-103.8816
      11-104.7566      12-104.0037      13-105.3954      14-106.1359      15-105.2024
      16-105.3800      17-106.4100      18-105.6371      19-105.0925      20-105.5825
      21-105.4805      22-104.1380      23-105.8665      24 -85.3319      25 -85.3423
      26 -86.3312      27 -84.5808      28 -85.4875      29 -85.5732      30 -84.9142
      31 -84.0014      32 -86.5034      33 -85.5076      34 -85.2200      35 -84.4298
      36 -86.1509      37 -86.4243      38-126.5296      39-122.8529      40-125.6783
      41-125.0800      42-127.3349      43-125.4572      44-125.6981      45-123.3865
      46-122.5162      47-124.9658      48-127.1781      49-125.5349      50-125.5372
      51-125.4474      52-125.1935      53-126.3666      54-124.5080      55-124.8765
      56-124.3314      57-122.6730      58-126.3565      59-125.2056      60-127.1235
      61-125.2002      62-125.3481      63-123.7826      64-124.4461      65-124.9156
      66-125.5160      67-125.3460      68-125.8894      69-124.3519      70-125.4816
      71-127.0247      72-122.5463      73-126.5961      74-124.2701      75-123.1150
      76-124.9758      77-126.2560      78-126.7573      79-126.5954      80-122.6847
      81-126.2529      82-124.8106      83-124.7530      84-126.0919      85-124.0889
      86-124.8693      87-125.7939      88-125.5110      89-126.8961      90-124.1924
      91-125.2179      92-125.7125      93-122.9747      94-125.6612      95-126.9773
      96-125.4549      97-123.6319      98-124.1854      99-125.1231     100-126.1285
     101-124.5371     102-126.5083     103-126.7516     104-127.4412     105-122.3223
     106-124.2579     107-125.6325     108-125.4241     109-125.0159
 
 
 
 E-fermi :   0.8364     XC(G=0):  -6.6116     alpha+bet : -6.1002

 Fermi energy:         0.8363700519

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8916      1.00000
      2    -140.8468      1.00000
      3    -140.1655      1.00000
      4    -138.8510      1.00000
      5    -138.7310      1.00000
      6    -137.9479      1.00000
      7    -136.6377      1.00000
      8    -136.2153      1.00000
      9    -114.0848      1.00000
     10    -107.2341      1.00000
     11    -106.9600      1.00000
     12    -106.6899      1.00000
     13    -106.4628      1.00000
     14    -106.4057      1.00000
     15    -106.3018      1.00000
     16    -106.2193      1.00000
     17    -106.2018      1.00000
     18    -106.0272      1.00000
     19    -105.9168      1.00000
     20    -105.5789      1.00000
     21    -104.9623      1.00000
     22    -104.8271      1.00000
     23    -104.7038      1.00000
     24     -95.1300      1.00000
     25     -95.1139      1.00000
     26     -95.0883      1.00000
     27     -95.0868      1.00000
     28     -95.0669      1.00000
     29     -95.0452      1.00000
     30     -94.4026      1.00000
     31     -94.3879      1.00000
     32     -94.3588      1.00000
     33     -93.1222      1.00000
     34     -93.0623      1.00000
     35     -93.0101      1.00000
     36     -93.0084      1.00000
     37     -92.9306      1.00000
     38     -92.8963      1.00000
     39     -92.2373      1.00000
     40     -92.1292      1.00000
     41     -92.1218      1.00000
     42     -90.8617      1.00000
     43     -90.8511      1.00000
     44     -90.8433      1.00000
     45     -90.4350      1.00000
     46     -90.4288      1.00000
     47     -90.4197      1.00000
     48     -70.0238      1.00000
     49     -70.0100      1.00000
     50     -69.9411      1.00000
     51     -66.9908      1.00000
     52     -66.9582      1.00000
     53     -66.9402      1.00000
     54     -66.7199      1.00000
     55     -66.6765      1.00000
     56     -66.6703      1.00000
     57     -66.4445      1.00000
     58     -66.4145      1.00000
     59     -66.3980      1.00000
     60     -66.2161      1.00000
     61     -66.1912      1.00000
     62     -66.1763      1.00000
     63     -66.1657      1.00000
     64     -66.1391      1.00000
     65     -66.0891      1.00000
     66     -66.0610      1.00000
     67     -66.0575      1.00000
     68     -65.9728      1.00000
     69     -65.9711      1.00000
     70     -65.9670      1.00000
     71     -65.9559      1.00000
     72     -65.9357      1.00000
     73     -65.9211      1.00000
     74     -65.8836      1.00000
     75     -65.7671      1.00000
     76     -65.7551      1.00000
     77     -65.7431      1.00000
     78     -65.6794      1.00000
     79     -65.6538      1.00000
     80     -65.6004      1.00000
     81     -65.3610      1.00000
     82     -65.3186      1.00000
     83     -65.2405      1.00000
     84     -64.7345      1.00000
     85     -64.7004      1.00000
     86     -64.6342      1.00000
     87     -64.5928      1.00000
     88     -64.5575      1.00000
     89     -64.5148      1.00000
     90     -64.4788      1.00000
     91     -64.4350      1.00000
     92     -64.3817      1.00000
     93     -26.0783      1.00000
     94     -26.0350      1.00000
     95     -25.6463      1.00000
     96     -25.1931      1.00000
     97     -25.0737      1.00000
     98     -24.9690      1.00000
     99     -24.8997      1.00000
    100     -24.8409      1.00000
    101     -24.7379      1.00000
    102     -24.5506      1.00000
    103     -24.1978      1.00000
    104     -24.1642      1.00000
    105     -23.8446      1.00000
    106     -23.8198      1.00000
    107     -23.8020      1.00000
    108     -23.6806      1.00000
    109     -23.5882      1.00000
    110     -23.4321      1.00000
    111     -23.4167      1.00000
    112     -23.2416      1.00000
    113     -23.2364      1.00000
    114     -23.1994      1.00000
    115     -23.0983      1.00000
    116     -23.0531      1.00000
    117     -22.9840      1.00000
    118     -22.9325      1.00000
    119     -22.8560      1.00000
    120     -22.8507      1.00000
    121     -22.8022      1.00000
    122     -22.5661      1.00000
    123     -22.5423      1.00000
    124     -22.4069      1.00000
    125     -22.3791      1.00000
    126     -22.2700      1.00000
    127     -22.2352      1.00000
    128     -22.2109      1.00000
    129     -22.1788      1.00000
    130     -22.1238      1.00000
    131     -22.0881      1.00000
    132     -22.0488      1.00000
    133     -21.9924      1.00000
    134     -21.9246      1.00000
    135     -21.9198      1.00000
    136     -21.8170      1.00000
    137     -21.8143      1.00000
    138     -21.7807      1.00000
    139     -21.7269      1.00000
    140     -21.5938      1.00000
    141     -21.5083      1.00000
    142     -21.4686      1.00000
    143     -21.4109      1.00000
    144     -21.3929      1.00000
    145     -21.2227      1.00000
    146     -21.2123      1.00000
    147     -21.0866      1.00000
    148     -21.0038      1.00000
    149     -20.9179      1.00000
    150     -20.8509      1.00000
    151     -20.7050      1.00000
    152     -20.6867      1.00000
    153     -20.5287      1.00000
    154     -20.3721      1.00000
    155     -20.2863      1.00000
    156     -19.9548      1.00000
    157     -19.8576      1.00000
    158     -19.6052      1.00000
    159     -19.2141      1.00000
    160     -19.0293      1.00000
    161     -18.9051      1.00000
    162     -18.7786      1.00000
    163     -18.6504      1.00000
    164     -18.5035      1.00000
    165     -14.6137      1.00000
    166     -14.5495      1.00000
    167     -13.6969      1.00000
    168     -13.4242      1.00000
    169     -13.3208      1.00000
    170     -12.7061      1.00000
    171     -12.5238      1.00000
    172     -12.4252      1.00000
    173     -12.3716      1.00000
    174     -12.1064      1.00000
    175     -11.7619      1.00000
    176     -11.7055      1.00000
    177     -11.5842      1.00000
    178     -11.3923      1.00000
    179     -11.2579      1.00000
    180     -11.1568      1.00000
    181     -11.0891      1.00000
    182     -10.9709      1.00000
    183     -10.7878      1.00000
    184     -10.7260      1.00000
    185     -10.5915      1.00000
    186     -10.4766      1.00000
    187     -10.3341      1.00000
    188     -10.2112      1.00000
    189     -10.0894      1.00000
    190     -10.0711      1.00000
    191      -9.9399      1.00000
    192      -9.8809      1.00000
    193      -9.8298      1.00000
    194      -9.7722      1.00000
    195      -9.7408      1.00000
    196      -9.6929      1.00000
    197      -9.5982      1.00000
    198      -9.4547      1.00000
    199      -9.3960      1.00000
    200      -9.3387      1.00000
    201      -9.2389      1.00000
    202      -9.1458      1.00000
    203      -9.0261      1.00000
    204      -8.9212      1.00000
    205      -8.9072      1.00000
    206      -8.8320      1.00000
    207      -8.8180      1.00000
    208      -8.7505      1.00000
    209      -8.7116      1.00000
    210      -8.6104      1.00000
    211      -8.5750      1.00000
    212      -8.4977      1.00000
    213      -8.4746      1.00000
    214      -8.4267      1.00000
    215      -8.3442      1.00000
    216      -8.2821      1.00000
    217      -8.2409      1.00000
    218      -8.1452      1.00000
    219      -8.0432      1.00000
    220      -8.0097      1.00000
    221      -7.9637      1.00000
    222      -7.9503      1.00000
    223      -7.8527      1.00000
    224      -7.8028      1.00000
    225      -7.7068      1.00000
    226      -7.6860      1.00000
    227      -7.6106      1.00000
    228      -7.5189      1.00000
    229      -7.4424      1.00000
    230      -7.4111      1.00000
    231      -7.3757      1.00000
    232      -7.3386      1.00000
    233      -7.3245      1.00000
    234      -7.2556      1.00000
    235      -7.1406      1.00000
    236      -7.1250      1.00000
    237      -7.0932      1.00000
    238      -6.9772      1.00000
    239      -6.9021      1.00000
    240      -6.8395      1.00000
    241      -6.8012      1.00000
    242      -6.7590      1.00000
    243      -6.7520      1.00000
    244      -6.7278      1.00000
    245      -6.6946      1.00000
    246      -6.6536      1.00000
    247      -6.5836      1.00000
    248      -6.5513      1.00000
    249      -6.5152      1.00000
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    415       6.2105      0.00000
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    417       6.3006      0.00000
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    420       6.4233      0.00000
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    450       7.5327      0.00000
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    478       8.3150      0.00000
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    519       9.6477      0.00000
    520       9.7317      0.00000
 Fermi energy:         0.8363700519

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.8916      1.00000
      2    -140.8454      1.00000
      3    -140.1655      1.00000
      4    -138.8510      1.00000
      5    -138.7308      1.00000
      6    -137.9479      1.00000
      7    -136.6377      1.00000
      8    -136.2153      1.00000
      9    -114.0661      1.00000
     10    -107.2341      1.00000
     11    -106.9600      1.00000
     12    -106.6899      1.00000
     13    -106.4628      1.00000
     14    -106.4058      1.00000
     15    -106.3018      1.00000
     16    -106.2193      1.00000
     17    -106.2019      1.00000
     18    -106.0272      1.00000
     19    -105.9168      1.00000
     20    -105.5789      1.00000
     21    -104.9623      1.00000
     22    -104.8271      1.00000
     23    -104.7038      1.00000
     24     -95.1299      1.00000
     25     -95.1139      1.00000
     26     -95.0883      1.00000
     27     -95.0851      1.00000
     28     -95.0660      1.00000
     29     -95.0447      1.00000
     30     -94.4026      1.00000
     31     -94.3879      1.00000
     32     -94.3588      1.00000
     33     -93.1222      1.00000
     34     -93.0622      1.00000
     35     -93.0099      1.00000
     36     -93.0083      1.00000
     37     -92.9302      1.00000
     38     -92.8962      1.00000
     39     -92.2373      1.00000
     40     -92.1292      1.00000
     41     -92.1218      1.00000
     42     -90.8617      1.00000
     43     -90.8511      1.00000
     44     -90.8433      1.00000
     45     -90.4350      1.00000
     46     -90.4288      1.00000
     47     -90.4197      1.00000
     48     -69.9997      1.00000
     49     -69.9726      1.00000
     50     -69.9052      1.00000
     51     -66.9908      1.00000
     52     -66.9582      1.00000
     53     -66.9402      1.00000
     54     -66.7199      1.00000
     55     -66.6765      1.00000
     56     -66.6702      1.00000
     57     -66.4446      1.00000
     58     -66.4145      1.00000
     59     -66.3980      1.00000
     60     -66.2160      1.00000
     61     -66.1912      1.00000
     62     -66.1765      1.00000
     63     -66.1657      1.00000
     64     -66.1392      1.00000
     65     -66.0891      1.00000
     66     -66.0610      1.00000
     67     -66.0575      1.00000
     68     -65.9729      1.00000
     69     -65.9711      1.00000
     70     -65.9670      1.00000
     71     -65.9559      1.00000
     72     -65.9359      1.00000
     73     -65.9211      1.00000
     74     -65.8837      1.00000
     75     -65.7669      1.00000
     76     -65.7551      1.00000
     77     -65.7431      1.00000
     78     -65.6794      1.00000
     79     -65.6538      1.00000
     80     -65.6003      1.00000
     81     -65.3610      1.00000
     82     -65.3186      1.00000
     83     -65.2405      1.00000
     84     -64.7345      1.00000
     85     -64.7004      1.00000
     86     -64.6342      1.00000
     87     -64.5928      1.00000
     88     -64.5575      1.00000
     89     -64.5148      1.00000
     90     -64.4788      1.00000
     91     -64.4350      1.00000
     92     -64.3817      1.00000
     93     -26.0779      1.00000
     94     -26.0305      1.00000
     95     -25.6386      1.00000
     96     -25.1909      1.00000
     97     -25.0731      1.00000
     98     -24.9561      1.00000
     99     -24.8993      1.00000
    100     -24.8407      1.00000
    101     -24.7248      1.00000
    102     -24.5506      1.00000
    103     -24.1953      1.00000
    104     -24.1565      1.00000
    105     -23.8416      1.00000
    106     -23.8154      1.00000
    107     -23.8009      1.00000
    108     -23.6697      1.00000
    109     -23.5838      1.00000
    110     -23.4300      1.00000
    111     -23.4163      1.00000
    112     -23.2355      1.00000
    113     -23.2326      1.00000
    114     -23.1990      1.00000
    115     -23.0961      1.00000
    116     -23.0527      1.00000
    117     -22.9693      1.00000
    118     -22.9261      1.00000
    119     -22.8558      1.00000
    120     -22.8384      1.00000
    121     -22.7835      1.00000
    122     -22.5661      1.00000
    123     -22.5422      1.00000
    124     -22.4068      1.00000
    125     -22.3789      1.00000
    126     -22.2634      1.00000
    127     -22.2309      1.00000
    128     -22.2032      1.00000
    129     -22.1765      1.00000
    130     -22.1164      1.00000
    131     -22.0870      1.00000
    132     -22.0394      1.00000
    133     -21.9867      1.00000
    134     -21.9240      1.00000
    135     -21.9155      1.00000
    136     -21.8105      1.00000
    137     -21.7993      1.00000
    138     -21.7753      1.00000
    139     -21.7268      1.00000
    140     -21.5591      1.00000
    141     -21.5058      1.00000
    142     -21.4622      1.00000
    143     -21.4011      1.00000
    144     -21.3857      1.00000
    145     -21.2215      1.00000
    146     -21.2076      1.00000
    147     -21.0858      1.00000
    148     -21.0024      1.00000
    149     -20.9169      1.00000
    150     -20.8506      1.00000
    151     -20.6958      1.00000
    152     -20.6697      1.00000
    153     -20.5228      1.00000
    154     -20.3684      1.00000
    155     -20.2862      1.00000
    156     -19.9547      1.00000
    157     -19.8575      1.00000
    158     -19.6050      1.00000
    159     -19.2141      1.00000
    160     -19.0292      1.00000
    161     -18.9051      1.00000
    162     -18.7786      1.00000
    163     -18.6504      1.00000
    164     -18.5034      1.00000
    165     -14.6117      1.00000
    166     -14.5457      1.00000
    167     -13.6912      1.00000
    168     -13.4224      1.00000
    169     -13.3164      1.00000
    170     -12.7022      1.00000
    171     -12.5212      1.00000
    172     -12.4229      1.00000
    173     -12.3643      1.00000
    174     -12.1059      1.00000
    175     -11.7586      1.00000
    176     -11.7033      1.00000
    177     -11.5826      1.00000
    178     -11.3880      1.00000
    179     -11.2549      1.00000
    180     -11.1549      1.00000
    181     -11.0847      1.00000
    182     -10.9665      1.00000
    183     -10.7865      1.00000
    184     -10.7213      1.00000
    185     -10.5883      1.00000
    186     -10.4751      1.00000
    187     -10.3329      1.00000
    188     -10.2070      1.00000
    189     -10.0842      1.00000
    190     -10.0699      1.00000
    191      -9.9350      1.00000
    192      -9.8789      1.00000
    193      -9.8268      1.00000
    194      -9.7703      1.00000
    195      -9.7377      1.00000
    196      -9.6915      1.00000
    197      -9.5975      1.00000
    198      -9.4529      1.00000
    199      -9.3940      1.00000
    200      -9.3364      1.00000
    201      -9.2335      1.00000
    202      -9.1398      1.00000
    203      -9.0258      1.00000
    204      -8.9194      1.00000
    205      -8.9049      1.00000
    206      -8.8274      1.00000
    207      -8.8146      1.00000
    208      -8.7465      1.00000
    209      -8.7095      1.00000
    210      -8.6054      1.00000
    211      -8.5729      1.00000
    212      -8.4893      1.00000
    213      -8.4644      1.00000
    214      -8.4218      1.00000
    215      -8.3392      1.00000
    216      -8.2781      1.00000
    217      -8.2385      1.00000
    218      -8.1374      1.00000
    219      -8.0426      1.00000
    220      -8.0079      1.00000
    221      -7.9628      1.00000
    222      -7.9482      1.00000
    223      -7.8479      1.00000
    224      -7.8003      1.00000
    225      -7.7049      1.00000
    226      -7.6592      1.00000
    227      -7.6051      1.00000
    228      -7.5138      1.00000
    229      -7.4383      1.00000
    230      -7.4097      1.00000
    231      -7.3592      1.00000
    232      -7.3304      1.00000
    233      -7.3216      1.00000
    234      -7.2397      1.00000
    235      -7.1397      1.00000
    236      -7.1197      1.00000
    237      -7.0915      1.00000
    238      -6.9713      1.00000
    239      -6.8972      1.00000
    240      -6.8300      1.00000
    241      -6.7954      1.00000
    242      -6.7569      1.00000
    243      -6.7466      1.00000
    244      -6.7224      1.00000
    245      -6.6856      1.00000
    246      -6.6393      1.00000
    247      -6.5804      1.00000
    248      -6.5476      1.00000
    249      -6.5143      1.00000
    250      -6.4577      1.00000
    251      -6.4152      1.00000
    252      -6.3365      1.00000
    253      -6.2924      1.00000
    254      -6.2756      1.00000
    255      -6.2459      1.00000
    256      -6.2141      1.00000
    257      -6.1604      1.00000
    258      -6.1511      1.00000
    259      -6.1035      1.00000
    260      -6.0604      1.00000
    261      -6.0481      1.00000
    262      -6.0015      1.00000
    263      -5.9964      1.00000
    264      -5.9743      1.00000
    265      -5.9489      1.00000
    266      -5.9141      1.00000
    267      -5.8661      1.00000
    268      -5.8435      1.00000
    269      -5.8180      1.00000
    270      -5.7990      1.00000
    271      -5.7341      1.00000
    272      -5.6964      1.00000
    273      -5.6772      1.00000
    274      -5.6531      1.00000
    275      -5.6259      1.00000
    276      -5.5742      1.00000
    277      -5.5661      1.00000
    278      -5.5588      1.00000
    279      -5.5233      1.00000
    280      -5.5183      1.00000
    281      -5.4532      1.00000
    282      -5.4198      1.00000
    283      -5.4087      1.00000
    284      -5.3867      1.00000
    285      -5.3498      1.00000
    286      -5.3046      1.00000
    287      -5.2940      1.00000
    288      -5.2529      1.00000
    289      -5.2411      1.00000
    290      -5.2104      1.00000
    291      -5.1995      1.00000
    292      -5.1816      1.00000
    293      -5.1316      1.00000
    294      -5.1241      1.00000
    295      -5.0970      1.00000
    296      -5.0834      1.00000
    297      -5.0357      1.00000
    298      -5.0117      1.00000
    299      -4.9968      1.00000
    300      -4.9785      1.00000
    301      -4.9641      1.00000
    302      -4.9327      1.00000
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    309      -4.7222      1.00000
    310      -4.6817      1.00000
    311      -4.6608      1.00000
    312      -4.6321      1.00000
    313      -4.5826      1.00000
    314      -4.5651      1.00000
    315      -4.5527      1.00000
    316      -4.5328      1.00000
    317      -4.5096      1.00000
    318      -4.4693      1.00000
    319      -4.4348      1.00000
    320      -4.4063      1.00000
    321      -4.3943      1.00000
    322      -4.3454      1.00000
    323      -4.3043      1.00000
    324      -4.2645      1.00000
    325      -4.2408      1.00000
    326      -4.2210      1.00000
    327      -4.2090      1.00000
    328      -4.1959      1.00000
    329      -4.1488      1.00000
    330      -4.1311      1.00000
    331      -4.0375      1.00000
    332      -4.0233      1.00000
    333      -3.9674      1.00000
    334      -3.9509      1.00000
    335      -3.9354      1.00000
    336      -3.8698      1.00000
    337      -3.8589      1.00000
    338      -3.8136      1.00000
    339      -3.7989      1.00000
    340      -3.7671      1.00000
    341      -3.7625      1.00000
    342      -3.7313      1.00000
    343      -3.7117      1.00000
    344      -3.6605      1.00000
    345      -3.6131      1.00000
    346      -3.5825      1.00000
    347      -3.5445      1.00000
    348      -3.5387      1.00000
    349      -3.4961      1.00000
    350      -3.4335      1.00000
    351      -3.3200      1.00000
    352      -3.2964      1.00000
    353      -3.2733      1.00000
    354      -3.2315      1.00000
    355      -3.1973      1.00000
    356      -3.1740      1.00000
    357      -3.1630      1.00000
    358      -3.1492      1.00000
    359      -3.0809      1.00000
    360      -3.0139      1.00000
    361      -2.9491      1.00000
    362      -2.9234      1.00000
    363      -2.8786      1.00000
    364      -2.8542      1.00000
    365      -2.7793      1.00000
    366      -2.7754      1.00000
    367      -2.7155      1.00000
    368      -2.6854      1.00000
    369      -2.5723      1.00000
    370      -2.5382      1.00000
    371      -2.5001      1.00000
    372      -2.3350      1.00000
    373      -2.2891      1.00000
    374      -2.1605      1.00000
    375      -1.7901      1.00000
    376      -1.6764      1.00000
    377      -1.6293      1.00000
    378      -1.4562      1.00000
    379      -1.3104      1.00000
    380      -1.1576      1.00000
    381      -0.5445      1.00000
    382      -0.5253      1.00000
    383      -0.4833      1.00000
    384      -0.3781      1.00000
    385      -0.1822      1.00000
    386       2.0209      0.00000
    387       3.4261      0.00000
    388       4.0756      0.00000
    389       4.4403      0.00000
    390       4.5520      0.00000
    391       4.6148      0.00000
    392       4.6662      0.00000
    393       4.8309      0.00000
    394       5.0627      0.00000
    395       5.1787      0.00000
    396       5.2431      0.00000
    397       5.3010      0.00000
    398       5.4015      0.00000
    399       5.4146      0.00000
    400       5.5225      0.00000
    401       5.5690      0.00000
    402       5.6410      0.00000
    403       5.6574      0.00000
    404       5.7029      0.00000
    405       5.7642      0.00000
    406       5.7847      0.00000
    407       5.8218      0.00000
    408       5.8446      0.00000
    409       5.9821      0.00000
    410       6.0028      0.00000
    411       6.0446      0.00000
    412       6.0689      0.00000
    413       6.0860      0.00000
    414       6.1862      0.00000
    415       6.2439      0.00000
    416       6.2938      0.00000
    417       6.3275      0.00000
    418       6.3633      0.00000
    419       6.4364      0.00000
    420       6.4494      0.00000
    421       6.4884      0.00000
    422       6.5741      0.00000
    423       6.5901      0.00000
    424       6.6114      0.00000
    425       6.6487      0.00000
    426       6.6605      0.00000
    427       6.7864      0.00000
    428       6.8320      0.00000
    429       6.8666      0.00000
    430       6.8826      0.00000
    431       6.9132      0.00000
    432       6.9555      0.00000
    433       7.0547      0.00000
    434       7.0664      0.00000
    435       7.1135      0.00000
    436       7.1327      0.00000
    437       7.1862      0.00000
    438       7.2122      0.00000
    439       7.2274      0.00000
    440       7.2640      0.00000
    441       7.3030      0.00000
    442       7.3204      0.00000
    443       7.3653      0.00000
    444       7.3960      0.00000
    445       7.4164      0.00000
    446       7.4317      0.00000
    447       7.4811      0.00000
    448       7.5051      0.00000
    449       7.5214      0.00000
    450       7.5406      0.00000
    451       7.5619      0.00000
    452       7.6237      0.00000
    453       7.6471      0.00000
    454       7.6674      0.00000
    455       7.6790      0.00000
    456       7.7116      0.00000
    457       7.7178      0.00000
    458       7.7597      0.00000
    459       7.7700      0.00000
    460       7.8291      0.00000
    461       7.8464      0.00000
    462       7.9061      0.00000
    463       7.9072      0.00000
    464       7.9332      0.00000
    465       7.9676      0.00000
    466       7.9812      0.00000
    467       8.0205      0.00000
    468       8.0425      0.00000
    469       8.0638      0.00000
    470       8.1063      0.00000
    471       8.1283      0.00000
    472       8.1402      0.00000
    473       8.1748      0.00000
    474       8.1960      0.00000
    475       8.2358      0.00000
    476       8.2594      0.00000
    477       8.2818      0.00000
    478       8.3229      0.00000
    479       8.3542      0.00000
    480       8.3680      0.00000
    481       8.4134      0.00000
    482       8.4356      0.00000
    483       8.4613      0.00000
    484       8.4885      0.00000
    485       8.5276      0.00000
    486       8.5334      0.00000
    487       8.5824      0.00000
    488       8.6134      0.00000
    489       8.6200      0.00000
    490       8.6695      0.00000
    491       8.7022      0.00000
    492       8.7507      0.00000
    493       8.7889      0.00000
    494       8.8270      0.00000
    495       8.8627      0.00000
    496       8.8880      0.00000
    497       8.9164      0.00000
    498       8.9537      0.00000
    499       8.9604      0.00000
    500       9.0182      0.00000
    501       9.0424      0.00000
    502       9.0850      0.00000
    503       9.1606      0.00000
    504       9.1738      0.00000
    505       9.1862      0.00000
    506       9.2035      0.00000
    507       9.2220      0.00000
    508       9.2614      0.00000
    509       9.2738      0.00000
    510       9.3130      0.00000
    511       9.4164      0.00000
    512       9.4360      0.00000
    513       9.4740      0.00000
    514       9.5005      0.00000
    515       9.5234      0.00000
    516       9.5712      0.00000
    517       9.5908      0.00000
    518       9.6082      0.00000
    519       9.6534      0.00000
    520       9.7373      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.952  16.080 -16.316  -0.018   0.003   0.031  -0.016   0.004
 16.080   3.727  -6.571   0.000  -0.007   0.001  -0.000  -0.008
-16.316  -6.571  15.436  -0.001   0.005   0.002  -0.001  -0.004
 -0.018   0.000  -0.001 -73.342   0.002  -0.031 -63.944   0.004
  0.003  -0.007   0.005   0.002 -73.298  -0.021   0.004 -63.905
  0.031   0.001   0.002  -0.031  -0.021 -73.326  -0.029  -0.021
 -0.016  -0.000  -0.001 -63.944   0.004  -0.029 -55.805   0.004
  0.004  -0.008  -0.004   0.004 -63.905  -0.021   0.004 -55.769
  0.026   0.003   0.005  -0.029  -0.021 -63.927  -0.026  -0.021
 -0.002   0.007  -0.009   8.543  -0.009   0.001   4.983  -0.013
  0.036   0.017  -0.057  -0.009   8.542   0.014  -0.013   4.978
 -0.008  -0.017   0.040   0.001   0.014   8.527   0.008   0.022
 -0.037  -0.003  -0.016   0.017   0.000  -0.017   0.017   0.002
  0.006   0.005   0.008   0.014  -0.012   0.000   0.011  -0.012
  0.022  -0.001  -0.004   0.008   0.015  -0.011   0.007   0.013
 -0.029  -0.009  -0.015   0.000   0.015   0.016   0.002   0.015
  0.012   0.005   0.005   0.010   0.001   0.017   0.007  -0.000
  0.006  -0.004   0.063  -0.005   0.008  -0.003  -0.003   0.006
  0.014   0.000  -0.046  -0.018   0.005   0.008  -0.019   0.004
 -0.020   0.001   0.007  -0.005  -0.013   0.005  -0.004  -0.016
 -0.013  -0.001   0.088   0.008  -0.002  -0.029   0.006  -0.001
  0.008  -0.000  -0.040  -0.016  -0.005  -0.005  -0.012  -0.004
  0.015   0.025  -0.017  -0.011  -0.013   0.020  -0.013  -0.014
 -0.026  -0.017   0.010   0.024   0.003  -0.013   0.024   0.004
  0.013   0.000   0.004  -0.000   0.017   0.005  -0.001   0.017
  0.041   0.035  -0.025  -0.013  -0.012   0.039  -0.014  -0.015
 -0.021  -0.016   0.011   0.016   0.007  -0.009   0.016   0.008
 -0.009  -0.002   0.023   0.005   0.000  -0.010   0.003   0.000
  0.008   0.001  -0.022  -0.009  -0.007   0.004  -0.006  -0.005
 -0.000   0.000   0.002   0.004   0.005   0.002   0.004   0.003
  0.005   0.000  -0.014  -0.003   0.003   0.008  -0.002   0.003
  0.001  -0.000  -0.004   0.002  -0.011   0.002   0.002  -0.007
 -0.004  -0.000   0.012  -0.004   0.005  -0.011  -0.002   0.003
 -0.000  -0.000  -0.000   0.008  -0.001   0.006   0.006  -0.000
  0.012   0.012   0.002  -0.005   0.006   0.017  -0.007   0.004
 -0.008  -0.010  -0.004   0.011   0.010   0.005   0.014   0.012
 -0.001   0.000   0.002  -0.013  -0.005  -0.009  -0.012  -0.007
 -0.004  -0.006  -0.003   0.001  -0.019  -0.009   0.003  -0.016
  0.002  -0.001  -0.005  -0.009   0.019  -0.005  -0.008   0.021
  0.003   0.005   0.004   0.009  -0.004   0.015   0.009  -0.006
  0.001   0.000  -0.002  -0.021   0.002  -0.011  -0.022   0.001
 pseudopotential strength for first ion, spin component:           2
-79.917  16.064 -16.334  -0.027  -0.007   0.044  -0.024  -0.008
 16.064   3.748  -6.501   0.005  -0.003  -0.006   0.005  -0.001
-16.334  -6.501  15.831  -0.021  -0.030   0.039  -0.011  -0.016
 -0.027   0.005  -0.021 -73.316  -0.006  -0.011 -63.928  -0.001
 -0.007  -0.003  -0.030  -0.006 -73.277   0.003  -0.001 -63.891
  0.044  -0.006   0.039  -0.011   0.003 -73.316  -0.015  -0.005
 -0.024   0.005  -0.011 -63.928  -0.001  -0.015 -55.791   0.002
 -0.008  -0.001  -0.016  -0.001 -63.891  -0.005   0.002 -55.758
  0.040  -0.006   0.021  -0.015  -0.005 -63.921  -0.017  -0.010
 -0.026  -0.002   0.027   8.530  -0.041   0.051   4.981  -0.046
 -0.002   0.005   0.034  -0.041   8.522   0.075  -0.046   4.968
  0.034  -0.003  -0.044   0.051   0.075   8.468   0.058   0.084
 -0.016  -0.028   0.030   0.021   0.010  -0.029   0.017   0.009
 -0.003   0.021  -0.022   0.012  -0.017   0.010   0.012  -0.014
  0.024  -0.006   0.005   0.009   0.020  -0.011   0.007   0.020
 -0.002  -0.039   0.041   0.010   0.023   0.002   0.009   0.018
  0.003   0.016  -0.016   0.003  -0.005   0.021   0.001  -0.005
 -0.034   0.013   0.072  -0.018  -0.005   0.018  -0.017  -0.003
  0.037  -0.011  -0.053  -0.009   0.016  -0.005  -0.007   0.015
 -0.026   0.004   0.012  -0.007  -0.013   0.008  -0.007  -0.010
 -0.062   0.018   0.098  -0.005  -0.020  -0.004  -0.003  -0.018
  0.025  -0.007  -0.044  -0.011   0.003  -0.017  -0.011   0.002
  0.079   0.040  -0.020   0.035   0.002  -0.020   0.032   0.002
 -0.066  -0.029   0.014  -0.017  -0.025   0.002  -0.016  -0.024
  0.024   0.002   0.001   0.012  -0.017  -0.018   0.011  -0.017
  0.119   0.055  -0.027   0.002   0.040  -0.021   0.002   0.037
 -0.050  -0.024   0.012   0.025  -0.002   0.036   0.026  -0.002
 -0.007  -0.002   0.011   0.013   0.006  -0.025   0.010   0.005
  0.004   0.002  -0.003  -0.023  -0.023   0.020  -0.016  -0.016
  0.000  -0.000  -0.002   0.004   0.012   0.002   0.004   0.008
  0.003   0.001  -0.002  -0.011  -0.005   0.020  -0.008  -0.003
 -0.001   0.000   0.004   0.002  -0.025   0.003   0.001  -0.017
 -0.002  -0.001   0.000  -0.005   0.013  -0.024  -0.003   0.009
 -0.000  -0.000   0.000   0.017  -0.000   0.009   0.012  -0.000
  0.014   0.005   0.003  -0.022  -0.017   0.044  -0.025  -0.016
 -0.010   0.000  -0.003   0.035   0.043  -0.038   0.042   0.047
 -0.000  -0.002  -0.000  -0.015  -0.013   0.001  -0.014  -0.018
 -0.005   0.000  -0.003   0.017   0.004  -0.033   0.020   0.006
  0.001   0.003   0.001   0.001   0.032  -0.021  -0.000   0.041
  0.005  -0.001   0.002  -0.004  -0.023   0.036   0.001  -0.026
  0.000   0.000  -0.000  -0.023   0.000  -0.009  -0.029   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001   0.003   0.005  -0.001  -0.000   0.001   0.001   0.000  -0.001   0.000   0.001  -0.000   0.001  -0.000  -0.000   0.001
  0.003   1.113  -0.000   0.030  -0.155   0.043  -0.032   0.166  -0.046  -0.000  -0.006   0.003   0.168  -0.117   0.002   0.228
  0.005  -0.000   0.000   0.001   0.002  -0.003  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.001
 -0.001   0.030   0.001   2.294   0.234  -0.322  -0.331  -0.251   0.345   0.010   0.006  -0.009   0.045  -0.043   0.014   0.059
 -0.000  -0.155   0.002   0.234   2.479  -0.466  -0.251  -0.528   0.499   0.006   0.016  -0.013   0.040  -0.011  -0.014   0.041
  0.001   0.043  -0.003  -0.322  -0.466   2.725   0.345   0.499  -0.793  -0.009  -0.013   0.022  -0.103   0.059  -0.038  -0.098
  0.001  -0.032  -0.001  -0.331  -0.251   0.345   0.376   0.268  -0.369  -0.010  -0.007   0.010  -0.048   0.046  -0.015  -0.064
  0.000   0.166  -0.002  -0.251  -0.528   0.499   0.268   0.585  -0.534  -0.007  -0.016   0.014  -0.044   0.012   0.014  -0.044
 -0.001  -0.046   0.002   0.345   0.499  -0.793  -0.369  -0.534   0.870   0.010   0.014  -0.022   0.112  -0.065   0.041   0.107
  0.000  -0.000   0.000   0.010   0.006  -0.009  -0.010  -0.007   0.010   0.000   0.000  -0.000   0.001  -0.000   0.000   0.002
  0.001  -0.006   0.000   0.006   0.016  -0.013  -0.007  -0.016   0.014   0.000   0.000  -0.000   0.002  -0.000   0.001   0.001
 -0.000   0.003  -0.000  -0.009  -0.013   0.022   0.010   0.014  -0.022  -0.000  -0.000   0.001  -0.004   0.002  -0.001  -0.002
  0.001   0.168  -0.000   0.045   0.040  -0.103  -0.048  -0.044   0.112   0.001   0.002  -0.004   1.969   0.020  -0.000  -0.037
 -0.000  -0.117   0.000  -0.043  -0.011   0.059   0.046   0.012  -0.065  -0.000  -0.000   0.002   0.020   1.988   0.002   0.026
 -0.000   0.002  -0.000   0.014  -0.014  -0.038  -0.015   0.014   0.041   0.000   0.001  -0.001  -0.000   0.002   2.001  -0.003
  0.001   0.228  -0.001   0.059   0.041  -0.098  -0.064  -0.044   0.107   0.002   0.001  -0.002  -0.037   0.026  -0.003   1.947
 -0.000  -0.100   0.000  -0.087  -0.020   0.036   0.095   0.022  -0.039  -0.003  -0.001   0.001   0.015  -0.008   0.000   0.028
  0.000  -0.021  -0.000  -0.023  -0.022   0.038   0.026   0.023  -0.041  -0.001  -0.001   0.001  -0.005  -0.001  -0.002   0.003
 -0.000   0.017   0.000   0.019   0.019  -0.023  -0.021  -0.021   0.025   0.001   0.001  -0.001  -0.001  -0.009  -0.001  -0.001
  0.000  -0.005  -0.000  -0.007   0.001   0.012   0.007  -0.002  -0.013  -0.000   0.000   0.000  -0.002  -0.001  -0.012   0.001
  0.001  -0.030  -0.000  -0.023  -0.034   0.046   0.024   0.037  -0.050  -0.001  -0.001   0.001   0.003  -0.001   0.001  -0.005
 -0.000   0.015   0.000   0.011   0.012  -0.025  -0.011  -0.013   0.027   0.000   0.000  -0.001  -0.001   0.000   0.001  -0.003
  0.000  -0.003  -0.000  -0.004  -0.003   0.005   0.004   0.003  -0.006  -0.000  -0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.000   0.002   0.000   0.003   0.003  -0.003  -0.003  -0.003   0.003   0.000   0.000  -0.000  -0.000   0.001  -0.000  -0.000
  0.000  -0.001  -0.000  -0.001   0.001   0.002   0.001  -0.000  -0.002  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.004  -0.000  -0.003  -0.005   0.007   0.003   0.005  -0.007  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001
 -0.000   0.002   0.000   0.001   0.002  -0.004  -0.001  -0.002   0.004   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.002  -0.002  -0.000  -0.013  -0.012   0.023   0.010   0.012  -0.020  -0.000  -0.000   0.001   0.005  -0.001  -0.004   0.002
 -0.002   0.005   0.000   0.018   0.021  -0.026  -0.015  -0.018   0.024   0.000   0.000  -0.001  -0.004   0.003   0.001  -0.002
  0.000  -0.001  -0.000  -0.001  -0.008   0.001   0.001   0.005  -0.002  -0.000  -0.000   0.000  -0.000  -0.003  -0.001  -0.001
 -0.001   0.004   0.000   0.012   0.013  -0.021  -0.010  -0.013   0.018   0.000   0.000  -0.000   0.002   0.002  -0.003  -0.004
 -0.000   0.001   0.000   0.001   0.015  -0.003  -0.002  -0.010   0.003   0.000   0.000  -0.000  -0.002  -0.001   0.001  -0.002
  0.001  -0.002  -0.000  -0.004  -0.014   0.021   0.007   0.012  -0.017  -0.000  -0.000   0.000   0.002   0.003  -0.000   0.003
 -0.000   0.000   0.000  -0.005   0.001  -0.005   0.002  -0.001   0.003  -0.000   0.000  -0.000   0.002   0.003  -0.000   0.002
  0.000  -0.000  -0.000  -0.001  -0.001   0.002   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.002   0.002  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000
 -0.000   0.000   0.000   0.001   0.001  -0.002  -0.001  -0.001   0.001   0.000   0.000  -0.000   0.000   0.000   0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.002   0.000  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001
  0.000  -0.000  -0.000   0.000  -0.001   0.003   0.000   0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
 -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   0.611  -0.001  -0.170  -0.387   0.385   0.186   0.421  -0.420  -0.005  -0.012   0.012  -0.099   0.069  -0.016  -0.124
 -0.000  -0.001   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.000   0.000   0.001
 -0.000  -0.170   0.000   0.060   0.098  -0.108  -0.066  -0.108   0.120   0.002   0.003  -0.003   0.067  -0.064   0.017   0.026
 -0.000  -0.387   0.001   0.098   0.230  -0.220  -0.108  -0.251   0.243   0.003   0.007  -0.007   0.038  -0.044  -0.048   0.087
  0.001   0.385  -0.001  -0.108  -0.220   0.246   0.120   0.243  -0.271  -0.003  -0.007   0.007  -0.069   0.031  -0.039  -0.105
  0.000   0.186  -0.000  -0.066  -0.108   0.120   0.072   0.120  -0.134  -0.002  -0.003   0.004  -0.073   0.069  -0.018  -0.029
  0.000   0.421  -0.001  -0.108  -0.251   0.243   0.120   0.274  -0.268  -0.003  -0.008   0.008  -0.041   0.048   0.052  -0.095
 -0.001  -0.420   0.001   0.120   0.243  -0.271  -0.134  -0.268   0.298   0.004   0.008  -0.009   0.075  -0.034   0.042   0.114
 -0.000  -0.005   0.000   0.002   0.003  -0.003  -0.002  -0.003   0.004   0.000   0.000  -0.000   0.003  -0.002   0.001   0.001
 -0.000  -0.012   0.000   0.003   0.007  -0.007  -0.003  -0.008   0.008   0.000   0.000  -0.000   0.001  -0.002  -0.002   0.003
  0.000   0.012  -0.000  -0.003  -0.007   0.007   0.004   0.008  -0.009  -0.000  -0.000   0.000  -0.003   0.001  -0.002  -0.004
 -0.000  -0.099   0.001   0.067   0.038  -0.069  -0.073  -0.041   0.075   0.003   0.001  -0.003   0.009  -0.008  -0.001   0.017
  0.000   0.069  -0.000  -0.064  -0.044   0.031   0.069   0.048  -0.034  -0.002  -0.002   0.001  -0.008   0.001  -0.001  -0.012
 -0.000  -0.016   0.000   0.017  -0.048  -0.039  -0.018   0.052   0.042   0.001  -0.002  -0.002  -0.001  -0.001  -0.007   0.001
 -0.000  -0.124   0.001   0.026   0.087  -0.105  -0.029  -0.095   0.114   0.001   0.003  -0.004   0.017  -0.012   0.001   0.017
  0.000   0.049  -0.000   0.005  -0.018   0.067  -0.005   0.020  -0.073   0.000  -0.001   0.003  -0.006   0.005   0.001  -0.007
 -0.000   0.007  -0.000  -0.002  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000   0.006  -0.001   0.002  -0.001
  0.000  -0.004   0.000   0.001   0.002  -0.002  -0.001  -0.002   0.002   0.000   0.000  -0.000  -0.001   0.006   0.001   0.000
 -0.000   0.003  -0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.002   0.001   0.008  -0.001
 -0.000   0.006  -0.000  -0.001  -0.003   0.003   0.001   0.003  -0.003  -0.000  -0.000   0.000  -0.001   0.000  -0.001   0.006
  0.000  -0.002   0.000   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000   0.001  -0.002  -0.001  -0.001
  0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -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
  0.001   0.006  -0.000  -0.001  -0.004   0.003   0.002   0.004  -0.005  -0.000  -0.000   0.000  -0.007   0.001  -0.001  -0.002
 -0.001  -0.007   0.000   0.000   0.003  -0.004  -0.003  -0.005   0.006   0.000   0.000  -0.000   0.006  -0.005   0.000   0.004
  0.000   0.001  -0.000  -0.000   0.001   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000   0.001   0.005   0.002  -0.001
 -0.001  -0.005   0.000   0.001   0.003  -0.002  -0.002  -0.004   0.004   0.000   0.000  -0.000   0.002  -0.002   0.006   0.005
 -0.000  -0.001  -0.000   0.001  -0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.001  -0.001  -0.005   0.006
  0.001   0.005  -0.000  -0.003  -0.003   0.001   0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.001  -0.001  -0.000  -0.006
 -0.000  -0.000   0.000   0.002   0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.003   0.001   0.000   0.001
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.000   0.000   0.000   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   0.001
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.001
  0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0055: real time      0.0055
    FORNL :  cpu time      0.2765: real time      0.2772
    STRESS:  cpu time      2.6828: real time      2.6898
    FORCOR:  cpu time      0.4187: real time      0.4197
    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   992.92529   992.92529   992.92529
  Ewald    3026.98785  -573.26497 -5369.96360  -401.17639   313.64666 -2254.39127
  Hartree 25694.39183 22640.22236 18345.49930  -403.28312   270.48478 -2118.07948
  E(xc)   -4580.26403 -4580.34585 -4579.10063    -0.03323     0.20939    -0.30173
  Local  -44101.90144-37456.66595-28362.26578   801.85826  -582.17676  4369.38217
  n-local   442.76785   428.70670   416.60605     0.65276    -2.15087     3.61484
  augment  3756.07756  3757.17731  3759.31137     0.78672    -0.52807     0.57399
  Kinetic 14770.31500 14791.14585 14799.06575     0.54886     1.25324    -0.65355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.29992    -0.09925     2.07775    -0.64614     0.73836     0.14497
  in kB       0.90342    -0.06897     1.44400    -0.44906     0.51315     0.10075
  external pressure =        0.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2305.35
      direct lattice vectors                 reciprocal lattice vectors
    13.843523340  0.151819790  0.067530666     0.071778482  0.041718114 -0.000010762
    -6.787715314 11.678634323 -0.121378451    -0.000936597  0.085089409  0.000703968
     0.069815021 -0.116465489 14.170192497    -0.000350096  0.000530040  0.070576753

  length of vectors
    13.844520509 13.508453337 14.170843085     0.083021393  0.085097476  0.070579611


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.260E+03 -.238E+03 -.706E+02   -.264E+03 0.238E+03 0.785E+02   0.331E+01 -.111E+00 -.753E+01
   0.204E+03 -.693E+02 0.317E+03   -.202E+03 0.734E+02 -.311E+03   -.145E+01 -.410E+01 -.644E+01
   -.639E+02 -.280E+03 -.204E+03   0.666E+02 0.288E+03 0.211E+03   -.270E+01 -.862E+01 -.704E+01
   -.152E+03 -.196E+03 0.146E+03   0.151E+03 0.198E+03 -.145E+03   0.346E+00 -.201E+01 -.105E+01
   0.303E+03 0.183E+03 -.284E+03   -.303E+03 -.186E+03 0.283E+03   -.847E+00 0.231E+01 0.125E+01
   -.323E+02 -.292E+03 -.229E+03   0.301E+02 0.292E+03 0.229E+03   0.223E+01 0.143E+00 -.239E+00
   0.355E+03 0.614E+02 -.206E+03   -.345E+03 -.711E+02 0.203E+03   -.975E+01 0.958E+01 0.299E+01
   -.139E+03 0.563E+03 0.388E+03   0.129E+03 -.562E+03 -.379E+03   0.106E+02 -.122E+01 -.875E+01
   -.286E+02 0.345E+03 0.281E+03   0.293E+02 -.345E+03 -.279E+03   -.764E+00 -.391E+00 -.176E+01
   -.204E+03 -.171E+03 0.168E+03   0.204E+03 0.163E+03 -.170E+03   0.277E-01 0.745E+01 0.169E+01
   0.262E+02 0.288E+03 0.293E+03   -.168E+02 -.292E+03 -.288E+03   -.939E+01 0.362E+01 -.476E+01
   -.260E+03 0.250E+02 -.282E+03   0.260E+03 -.288E+02 0.275E+03   0.560E+00 0.388E+01 0.684E+01
   0.889E+01 -.273E+03 -.151E+03   -.129E+02 0.269E+03 0.154E+03   0.406E+01 0.413E+01 -.324E+01
   -.753E+02 0.225E+03 0.187E+03   0.705E+02 -.224E+03 -.187E+03   0.475E+01 -.116E+01 -.185E+00
   -.488E+03 -.270E+03 0.234E+03   0.489E+03 0.267E+03 -.237E+03   -.776E+00 0.246E+01 0.340E+01
   0.148E+03 0.458E+03 0.302E+03   -.146E+03 -.463E+03 -.303E+03   -.217E+01 0.456E+01 0.867E+00
   -.240E+03 0.901E+02 -.151E+03   0.238E+03 -.910E+02 0.155E+03   0.186E+01 0.902E+00 -.446E+01
   -.349E+03 0.253E+03 -.330E+03   0.349E+03 -.253E+03 0.324E+03   0.185E+00 0.511E+00 0.541E+01
   0.283E+03 -.636E+02 0.218E+03   -.284E+03 0.668E+02 -.207E+03   0.877E+00 -.323E+01 -.108E+02
   0.338E+03 -.237E+03 0.134E+03   -.337E+03 0.242E+03 -.141E+03   -.577E+00 -.521E+01 0.663E+01
   -.412E+02 -.301E+03 -.162E+03   0.292E+02 0.300E+03 0.166E+03   0.120E+02 0.227E+00 -.329E+01
   0.157E+03 0.188E+03 -.138E+03   -.159E+03 -.180E+03 0.142E+03   0.224E+01 -.801E+01 -.341E+01
   -.276E+02 -.366E+03 -.374E+03   0.322E+02 0.366E+03 0.370E+03   -.465E+01 0.902E-01 0.397E+01
   0.105E+03 0.376E+02 -.542E+02   -.106E+03 -.321E+02 0.538E+02   0.502E+00 -.582E+01 0.480E+00
   0.128E+03 0.116E+03 -.155E+03   -.125E+03 -.121E+03 0.153E+03   -.235E+01 0.491E+01 0.243E+01
   -.420E+02 -.169E+03 -.133E+03   0.461E+02 0.170E+03 0.129E+03   -.440E+01 -.147E+01 0.402E+01
   0.799E+02 -.101E+03 0.995E+02   -.803E+02 0.101E+03 -.967E+02   0.395E+00 0.120E-01 -.288E+01
   0.183E+03 -.854E+02 0.123E+03   -.183E+03 0.858E+02 -.128E+03   -.219E+00 -.308E+00 0.558E+01
   -.729E+02 0.780E+02 -.962E+02   0.746E+02 -.761E+02 0.102E+03   -.173E+01 -.202E+01 -.567E+01
   -.159E+03 0.902E+02 -.149E+03   0.159E+03 -.897E+02 0.148E+03   0.270E+00 -.589E+00 0.871E+00
   -.586E+02 0.961E+02 -.111E+03   0.586E+02 -.971E+02 0.109E+03   -.258E+00 0.108E+01 0.196E+01
   0.745E+02 0.134E+03 0.517E+02   -.781E+02 -.135E+03 -.495E+02   0.379E+01 0.856E+00 -.226E+01
   -.955E+02 -.467E+02 0.799E+02   0.923E+02 0.509E+02 -.784E+02   0.335E+01 -.425E+01 -.169E+01
   -.133E+03 -.464E+02 0.977E+02   0.138E+03 0.439E+02 -.967E+02   -.537E+01 0.250E+01 -.104E+01
   -.157E+03 -.153E+03 0.845E+02   0.158E+03 0.156E+03 -.856E+02   -.120E+01 -.197E+01 0.104E+01
   0.669E+02 -.662E+02 0.123E+03   -.664E+02 0.605E+02 -.128E+03   -.219E+00 0.606E+01 0.529E+01
   0.949E+02 0.753E+02 -.389E+02   -.927E+02 -.763E+02 0.427E+02   -.214E+01 0.101E+01 -.395E+01
   -.114E+03 0.222E+03 -.163E+03   0.149E+03 -.225E+03 0.169E+03   -.351E+02 0.304E+01 -.574E+01
   -.208E+03 0.222E+03 -.100E+03   0.225E+03 -.239E+03 0.971E+02   -.169E+02 0.170E+02 0.301E+01
   0.632E+02 -.133E+03 -.256E+03   -.444E+02 0.143E+03 0.279E+03   -.188E+02 -.975E+01 -.232E+02
   -.109E+03 -.158E+03 0.319E+03   0.130E+03 0.153E+03 -.342E+03   -.209E+02 0.568E+01 0.234E+02
   0.228E+03 0.582E+02 0.293E+03   -.233E+03 -.458E+02 -.320E+03   0.472E+01 -.123E+02 0.272E+02
   0.361E+02 -.408E+02 -.392E+03   -.123E+02 0.515E+02 0.414E+03   -.240E+02 -.108E+02 -.215E+02
   -.982E+02 -.110E+03 0.266E+03   0.128E+03 0.917E+02 -.274E+03   -.301E+02 0.187E+02 0.752E+01
   -.889E+02 -.237E+03 -.219E+03   0.102E+03 0.254E+03 0.224E+03   -.128E+02 -.174E+02 -.480E+01
   0.178E+03 -.215E+03 0.131E+03   -.195E+03 0.232E+03 -.128E+03   0.175E+02 -.166E+02 -.258E+01
   -.105E+03 -.559E+02 0.353E+03   0.992E+02 0.705E+02 -.360E+03   0.572E+01 -.147E+02 0.691E+01
   -.127E+03 -.109E+03 -.343E+03   0.128E+03 0.972E+02 0.364E+03   -.968E+00 0.121E+02 -.210E+02
   0.766E+02 -.724E+02 0.384E+03   -.561E+02 0.580E+02 -.406E+03   -.205E+02 0.143E+02 0.216E+02
   0.791E+02 0.110E+03 -.303E+03   -.101E+03 -.939E+02 0.326E+03   0.216E+02 -.157E+02 -.232E+02
   -.275E+02 0.144E+03 0.262E+03   0.135E+01 -.157E+03 -.279E+03   0.263E+02 0.126E+02 0.174E+02
   0.186E+02 0.114E+03 -.420E+03   -.389E+02 -.106E+03 0.444E+03   0.204E+02 -.785E+01 -.249E+02
   -.196E+03 0.142E+03 0.290E+03   0.191E+03 -.156E+03 -.309E+03   0.462E+01 0.141E+02 0.195E+02
   0.110E+03 0.139E+03 -.311E+03   -.130E+03 -.129E+03 0.331E+03   0.202E+02 -.101E+02 -.206E+02
   -.595E+02 0.554E+01 0.358E+03   0.415E+02 -.215E+02 -.380E+03   0.183E+02 0.161E+02 0.224E+02
   -.573E+02 -.243E+03 0.595E+01   0.467E+02 0.251E+03 -.214E+01   0.107E+02 -.854E+01 -.390E+01
   -.703E+02 -.192E+03 -.121E+03   0.673E+02 0.197E+03 0.131E+03   0.303E+01 -.529E+01 -.978E+01
   0.372E+03 -.511E+02 0.227E+03   -.400E+03 0.374E+02 -.236E+03   0.283E+02 0.138E+02 0.962E+01
   -.162E+03 0.372E+03 -.304E+02   0.188E+03 -.389E+03 0.425E+02   -.259E+02 0.171E+02 -.121E+02
   -.367E+03 -.290E+03 -.499E+02   0.379E+03 0.316E+03 0.648E+02   -.122E+02 -.261E+02 -.149E+02
   0.380E+03 0.419E+02 0.472E+02   -.407E+03 -.639E+02 -.415E+02   0.278E+02 0.222E+02 -.584E+01
   -.194E+03 0.248E+03 0.157E+03   0.232E+03 -.253E+03 -.162E+03   -.379E+02 0.539E+01 0.502E+01
   0.442E+03 -.347E+02 -.182E+03   -.462E+03 0.336E+02 0.195E+03   0.206E+02 0.129E+01 -.136E+02
   -.132E+02 0.432E+03 -.104E+03   0.319E+02 -.450E+03 0.126E+03   -.188E+02 0.185E+02 -.228E+02
   0.822E+02 -.397E+03 0.107E+02   -.106E+03 0.413E+03 -.264E+02   0.235E+02 -.157E+02 0.158E+02
   -.378E+03 0.783E+02 0.163E+02   0.404E+03 -.648E+02 -.298E+02   -.258E+02 -.135E+02 0.136E+02
   0.209E+03 -.349E+03 -.191E+02   -.241E+03 0.363E+03 0.118E+02   0.322E+02 -.145E+02 0.724E+01
   0.508E+02 -.332E+03 0.122E+03   -.753E+02 0.346E+03 -.146E+03   0.244E+02 -.134E+02 0.232E+02
   -.305E+03 -.146E+03 -.229E+03   0.322E+03 0.180E+03 0.235E+03   -.166E+02 -.336E+02 -.615E+01
   -.378E+03 0.579E+02 -.557E+02   0.406E+03 -.400E+02 0.446E+02   -.277E+02 -.181E+02 0.111E+02
   0.339E+03 0.314E+03 -.140E+03   -.342E+03 -.346E+03 0.138E+03   0.341E+01 0.320E+02 0.259E+01
   0.580E+02 0.204E+03 0.132E+03   -.564E+02 -.209E+03 -.140E+03   -.158E+01 0.496E+01 0.872E+01
   0.238E+02 0.206E+03 0.200E+03   -.438E+02 -.196E+03 -.200E+03   0.201E+02 -.923E+01 -.255E+00
   -.101E+03 -.236E+03 -.389E+03   0.112E+03 0.244E+03 0.410E+03   -.104E+02 -.822E+01 -.203E+02
   -.740E+02 -.319E+03 -.384E+03   0.765E+02 0.333E+03 0.404E+03   -.255E+01 -.143E+02 -.204E+02
   0.178E+03 0.149E+03 -.298E+03   -.205E+03 -.132E+03 0.322E+03   0.271E+02 -.165E+02 -.241E+02
   -.973E+01 0.191E+03 0.298E+03   -.147E+02 -.199E+03 -.322E+03   0.245E+02 0.837E+01 0.242E+02
   -.273E+02 -.220E+03 0.377E+03   0.336E+02 0.218E+03 -.408E+03   -.633E+01 0.184E+01 0.307E+02
   0.742E+02 0.249E+03 -.463E+03   -.795E+02 -.246E+03 0.494E+03   0.537E+01 -.243E+01 -.305E+02
   0.576E+02 0.321E+03 0.395E+03   -.605E+02 -.334E+03 -.413E+03   0.294E+01 0.134E+02 0.177E+02
   0.286E+03 0.110E+02 -.270E+03   -.295E+03 -.356E+02 0.293E+03   0.842E+01 0.249E+02 -.229E+02
   -.137E+03 -.125E+03 0.345E+03   0.157E+03 0.101E+03 -.366E+03   -.193E+02 0.238E+02 0.213E+02
   -.287E+03 -.257E+03 0.374E+03   0.310E+03 0.249E+03 -.401E+03   -.235E+02 0.788E+01 0.269E+02
   0.832E+01 -.206E+03 -.418E+03   0.161E+02 0.209E+03 0.444E+03   -.244E+02 -.315E+01 -.266E+02
   0.108E+03 0.398E+03 0.501E+03   -.118E+03 -.411E+03 -.524E+03   0.957E+01 0.130E+02 0.231E+02
   0.216E+03 -.466E+02 0.278E+03   -.213E+03 0.709E+02 -.293E+03   -.307E+01 -.245E+02 0.144E+02
   -.172E+03 0.429E+02 -.332E+03   0.170E+03 -.650E+02 0.356E+03   0.221E+01 0.222E+02 -.243E+02
   0.313E+03 -.999E+02 0.309E+03   -.309E+03 0.126E+03 -.322E+03   -.400E+01 -.261E+02 0.134E+02
   0.179E+03 0.951E+02 0.354E+03   -.176E+03 -.844E+02 -.374E+03   -.352E+01 -.109E+02 0.194E+02
   -.172E+03 0.169E+02 -.314E+03   0.163E+03 -.411E+02 0.327E+03   0.934E+01 0.244E+02 -.139E+02
   -.303E+03 0.936E+02 -.344E+03   0.302E+03 -.118E+03 0.358E+03   0.138E+01 0.248E+02 -.132E+02
   0.176E+03 -.380E+03 0.119E+02   -.185E+03 0.399E+03 -.808E+01   0.927E+01 -.197E+02 -.361E+01
   0.162E+03 -.442E+03 0.496E+02   -.167E+03 0.465E+03 -.529E+02   0.495E+01 -.223E+02 0.341E+01
   0.772E+02 0.213E+03 -.460E+02   -.757E+02 -.221E+03 0.233E+02   -.152E+01 0.781E+01 0.228E+02
   -.124E+03 0.804E+01 -.205E+03   0.118E+03 -.104E+02 0.201E+03   0.574E+01 0.242E+01 0.415E+01
   0.199E+03 0.313E+03 -.120E+03   -.204E+03 -.313E+03 0.947E+02   0.519E+01 0.631E+00 0.254E+02
   0.349E+03 0.340E+03 0.975E+02   -.367E+03 -.354E+03 -.108E+03   0.183E+02 0.147E+02 0.102E+02
   -.330E+03 -.730E+02 -.298E+02   0.351E+03 0.857E+02 0.689E+01   -.217E+02 -.127E+02 0.229E+02
   -.444E+03 -.681E+02 -.888E+02   0.460E+03 0.785E+02 0.663E+02   -.159E+02 -.104E+02 0.226E+02
   0.127E+03 -.368E+03 -.932E+02   -.133E+03 0.385E+03 0.671E+02   0.667E+01 -.168E+02 0.262E+02
   0.303E+03 0.685E+02 0.454E+02   -.318E+03 -.819E+02 -.200E+02   0.155E+02 0.134E+02 -.255E+02
   -.898E+02 0.234E+03 0.281E+02   0.957E+02 -.240E+03 -.285E+01   -.593E+01 0.629E+01 -.254E+02
   0.433E+03 0.402E+02 0.140E+03   -.452E+03 -.467E+02 -.134E+03   0.198E+02 0.651E+01 -.589E+01
   0.317E+03 -.171E+02 0.642E+02   -.349E+03 0.196E+02 -.680E+02   0.318E+02 -.254E+01 0.381E+01
   -.261E+03 0.478E+03 -.797E+02   0.272E+03 -.503E+03 0.885E+02   -.109E+02 0.252E+02 -.882E+01
   -.240E+03 0.526E+03 -.831E+02   0.249E+03 -.547E+03 0.906E+02   -.868E+01 0.211E+02 -.746E+01
   -.185E+03 -.202E+03 0.759E+02   0.197E+03 0.206E+03 -.517E+02   -.124E+02 -.381E+01 -.243E+02
   -.175E+03 -.263E+03 0.788E+02   0.180E+03 0.279E+03 -.557E+02   -.481E+01 -.154E+02 -.231E+02
   -.135E+03 -.309E+03 0.147E+02   0.133E+03 0.306E+03 0.514E+01   0.248E+01 0.269E+01 -.200E+02
 -----------------------------------------------------------------------------------------------
   -.189E+02 -.170E+02 0.248E+02   -.227E-12 0.171E-12 0.149E-11   0.191E+02 0.173E+02 -.243E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.02966      3.88702      4.17817         0.147585     -0.155901      0.363155
     -1.27470      2.56190     12.48826        -0.035476      0.022928     -0.203014
     12.26436      2.86691      1.46513        -0.059139      0.010229     -0.007955
      3.13627      7.72085      7.84593        -0.056885      0.006489      0.023639
      4.06476      3.90203      6.24937        -0.073570      0.020944     -0.080593
     -1.22027     10.37811     10.95169         0.014994     -0.031420     -0.017246
      5.19701      9.20051      1.40280         0.054018     -0.181808      0.046357
      8.35778      1.46592      3.06474        -0.025824     -0.022294      0.032454
      8.67285      8.89855     12.78441        -0.035819      0.020494      0.023221
     -3.69529     11.37747     12.79922        -0.033867     -0.009769     -0.016524
      5.60226      8.83499     12.55356         0.002678     -0.019095      0.018928
      8.36698      9.22220      1.50145         0.000732      0.024349      0.028993
      1.51548      2.74306      1.63535         0.007353      0.001383      0.034024
     -1.36287      5.14125      7.68388         0.000467     -0.023198      0.006080
      9.87791      4.18937      3.21518        -0.066508      0.077952      0.016237
      5.36754      1.31907      3.07862        -0.030899     -0.010682     -0.027240
      1.75086      5.07423     10.99261        -0.026322      0.006351      0.010608
      8.63869      1.19068      6.13778         0.019239      0.040919      0.002606
     -1.37088     10.49977      7.88901        -0.007973     -0.023942      0.010621
      5.36078      6.78882      3.26220        -0.018670      0.004027     -0.038022
      1.78890     10.48818     10.93498        -0.002155     -0.004845     -0.010099
     -2.71056      7.76077     10.84115        -0.001662     -0.027449      0.013464
      8.57500      6.49486      6.43979         0.024176      0.006285      0.009445
     -1.32958      5.06153     10.91010        -0.113728     -0.110415      0.028860
      5.57016      1.33763      6.30894        -0.041578     -0.053501      0.201179
      5.51670      6.61455      6.46589        -0.125356     -0.171167      0.074940
     -2.91340      7.73734      7.70430        -0.003145      0.028587     -0.015644
      3.80078      4.02320      3.15072        -0.040184      0.084962      0.041722
      3.21579      7.76568     11.00753         0.057211     -0.052935      0.018589
     10.19203      3.93187      6.34281         0.017833     -0.050602     -0.002511
      3.00869      0.06010      1.79553        -0.192511      0.007591      0.113293
      1.73475      5.05857      7.74155         0.064256     -0.069555     -0.043418
      1.74695     10.33800      7.71554        -0.020577      0.084112     -0.095673
      1.80209      2.49644     12.60712        -0.034706     -0.095354     -0.039976
      8.39216      6.75162      3.22823        -0.255572      0.146177     -0.019904
     11.01841      0.02881     12.47187         0.336307      0.050120      0.032665
     10.72755      0.30147      1.31083         0.099963     -0.015039      0.056650
     11.96606      1.18868      1.45316        -0.068027     -0.067729     -0.007153
     -1.30629      8.75505     10.78419         0.036757      0.019679     -0.003585
      0.08848      5.25537     11.44206         0.041284      0.018944      0.024534
     -1.89528      6.69901      7.15720        -0.000316      0.013704     -0.020117
      2.28417      6.44832      7.26990         0.010963      0.045893     -0.003362
      7.01480      1.52236      6.73973        -0.085491      0.022790     -0.000709
      5.20110     10.58157     12.24266        -0.107985      0.131880     -0.015169
      6.69494      9.69745      1.56332        -0.051197      0.091216     -0.007283
     -5.07301     10.36864     12.86453        -0.003169      0.000396      0.017009
      8.50893      3.08966      3.13421         0.021908     -0.078333      0.015481
      4.87370      5.21684      6.75220         0.106176      0.204569      0.014239
      4.70552      2.91484      2.65301         0.019201     -0.037971     -0.027561
      2.36171      8.90986     11.48839        -0.037783      0.062540      0.028637
      0.29452     10.10577      7.37459         0.060282     -0.000052     -0.024949
      9.21326      4.94975      6.94769        -0.044783      0.027510      0.016468
      0.28589      2.28030     12.18694         0.103002     -0.011841     -0.031447
      2.06227      1.21116      2.20128         0.058897     -0.102547     -0.027465
      6.96952      6.39276      2.73522         0.214859      0.030761      0.022877
     11.09318      3.55991      2.22669         0.082660     -0.077573     -0.093290
     -2.32364     10.91210     11.95509         0.019700     -0.019772     -0.002750
     -1.83418      3.66695     11.44002         0.025553      0.038882      0.005036
     11.53619      4.01787      7.07423         0.015744     -0.022142     -0.017915
      4.67331      7.58770      7.35414         0.047957      0.002682     -0.021682
      4.92533      0.12524      6.93137         0.030154      0.127784     -0.078085
      4.67300      7.94853     11.31354        -0.037722     -0.033281     -0.014394
      4.71533      8.18395      2.54125         0.007007      0.099739     -0.003450
      4.22572      0.08652      2.72342         0.066089     -0.007432      0.022468
     -4.23003      7.60920      6.92580         0.017120      0.020387      0.016188
      2.32690      3.65724     11.76774         0.027492     -0.051673      0.010718
      2.42118      3.94967      2.53807         0.003942      0.006035     -0.034298
      3.02868     11.64232     11.46478        -0.160264     -0.014216     -0.116604
      8.73749      8.17532      2.88593        -0.031329     -0.076967      0.023223
      2.37724     11.48837      6.96278        -0.038727     -0.084174      0.038730
      2.63818      3.99437      7.07912        -0.043308      0.024392      0.037502
     -4.07012      8.21139     11.69658         0.012339     -0.002454     -0.021828
      9.50942      0.90575      1.96291         0.008217      0.053593     -0.024661
     -0.14241      2.93098      1.98383         0.033361      0.015764      0.035813
      0.25049     10.81293     11.48624         0.003712     -0.008865      0.026047
     -2.25932      6.11446     11.40921        -0.000517      0.021567      0.010955
      0.33940      4.91045      7.21370        -0.037373      0.002123     -0.010216
      2.52185      9.05142      7.20420         0.008654     -0.013840     -0.022871
      4.76678      2.59207      6.84844         0.055941     -0.098654      0.027360
      7.20633      8.51834     12.21718         0.024222      0.012564     -0.025006
      4.20490     10.58683      1.68697        -0.089962      0.173684      0.003771
      2.53962      1.25669     12.23957        -0.034652      0.087332     -0.033392
      9.38260      5.75449      2.64250         0.107963     -0.073260     -0.055716
      6.90558      6.64961      7.02422         0.073730     -0.005782      0.030483
      6.94331      1.07619      2.45940         0.034967      0.011755     -0.008055
     -2.35379      9.12861      7.45967        -0.034027     -0.078602      0.003424
      2.69116      6.43084     11.50145         0.024641      0.050476      0.009896
      4.36594      5.39835      2.92579        -0.037433     -0.047735     -0.001254
     11.74323      1.36054     12.17995        -0.097107     -0.171951     -0.003577
     -4.49065     10.43095      1.87618         0.076485      0.092032     -0.036034
      9.65970      2.52408      6.55208         0.017073      0.079499      0.014974
     -1.57061      2.98725     13.97892        -0.009392      0.030334      0.167533
     -1.41304     11.03932      9.47735         0.014330      0.012759      0.051690
     -1.29620      4.93285      9.40023         0.005344      0.004185     -0.045502
      3.06957      7.69992      9.43430        -0.001722     -0.000608     -0.050173
      5.41007      1.33961      4.82047         0.010341     -0.025309     -0.112728
      4.88074      8.59768     14.10017        -0.013754      0.040941     -0.059036
      3.49281      0.29930      0.37716         0.040429      0.034613     -0.075587
     10.43038      4.25229      4.87187        -0.002303     -0.034994      0.059736
      5.33135      7.00645      5.03523        -0.006379      0.030434     -0.004295
     -3.17888      7.42538      9.16047        -0.002905     -0.006657     -0.035798
      1.86582      4.94642      9.23828         0.004329      0.001455     -0.042719
      3.58472      3.84451      4.71781        -0.010576     -0.002574     -0.013244
     10.41705      0.14955     13.94495        -0.032145      0.004370      0.008179
      8.80499      8.37974      0.08975        -0.003482     -0.043990     -0.053683
      8.70696      0.80196      4.47138         0.008504      0.034795     -0.012022
      2.02680     10.44355      9.19419        -0.000960      0.015225      0.040745
      1.83118      2.86536     14.07845        -0.016523     -0.011416     -0.034272
      8.39678      6.59146      4.74997         0.015297     -0.001816     -0.040692
 -----------------------------------------------------------------------------------
    total drift:                                0.237927      0.301160      0.543398


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1005.78474344 eV

  energy  without entropy=    -1005.78474344  energy(sigma->0) =    -1005.78474344
 
 d Force =-0.1942180E-02[-0.959E-02, 0.570E-02]  d Energy = 0.4472537E-03-0.239E-02
 d Force = 0.6412263E+01[ 0.650E+01, 0.632E+01]  d Ewald  = 0.6022580E+01 0.390E+00


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


    POTLOK:  cpu time      2.2479: real time      2.2536


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


 stress matrix after NEB project (eV)
      1.29992     -0.64784      0.14497
     -0.64614     -0.09925      0.73746
      0.14402      0.73836      2.07775
  FORCES: max atom, RMS     0.421862    0.112276
  FORCE total and by dimension    1.172195    0.363155
  Stress total and by dimension    2.825718    2.077753


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


 writing wavefunctions
     LOOP+:  cpu time    170.6317: real time    171.0988
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    56604. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7405. kBytes
   fftplans  :       1696. kBytes
   grid      :       6936. kBytes
   one-center:        484. kBytes
   wavefun   :      10083. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2114.045
                            User time (sec):     2091.429
                          System time (sec):       22.616
                         Elapsed time (sec):     2120.683
  
                   Maximum memory used (kb):      361420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2442932
                          Major page faults:            0
                 Voluntary context switches:        30779
